Basic information

CPKB ID	CP05841
Source	Geophila repens [Division : Plants and Fungi] Taxonomy :58419 (Viridiplantae-Streptophyta-Gentianales-Magnoliopsida-Rubiaceae Geophila) Wikipedia: Geophila repens Cybase
Family	Cyclotide Cybase
Function	Anti-Bacterial Cybase

Legend

Structure

Molecular Formula	C134H216N36O40S6
Molecular Weight	3143.419317028 g/mol
SMILES RUN SEA Predictions	CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC1=O CyclicPepedia\|Seq2Struc
InChI	InChI=1S/C134H216N36O40S6/c1-14-66(9)104(128(203)143-53-100(180)146-89(59-212)121(196)156-86(56-173)120(195)158-90(60-213)122(197)149-76(30-20-23-41-135)110(185)151-82(48-96(139)176)115(190)148-78(32-22-25-43-137)113(188)164-103(65(7)8)130(205)162-91(61-214)123(198)150-80(46-71-35-37-73(175)38-36-71)114(189)147-77(31-21-24-42-136)111(186)153-83(134(209)210)49-97(140)177)166-108(183)70(13)144-117(192)84(54-171)155-118(193)87(57-174)157-131(206)105(67(10)15-2)167-125(200)93(63-216)161-127(202)95-34-27-45-170(95)133(208)107(69(12)17-4)168-116(191)81(47-72-51-141-75-29-19-18-28-74(72)75)152-129(204)102(64(5)6)165-124(199)92(62-215)159-119(194)85(55-172)154-112(187)79(39-40-101(181)182)145-99(179)52-142-109(184)88(58-211)160-126(201)94-33-26-44-169(94)132(207)106(68(11)16-3)163-98(178)50-138/h18-19,28-29,35-38,51,64-70,76-95,102-107,141,171-175,211-216H,14-17,20-27,30-34,39-50,52-63,135-138H2,1-13H3,(H2,139,176)(H2,140,177)(H,142,184)(H,143,203)(H,144,192)(H,145,179)(H,146,180)(H,147,189)(H,148,190)(H,149,197)(H,150,198)(H,151,185)(H,152,204)(H,153,186)(H,154,187)(H,155,193)(H,156,196)(H,157,206)(H,158,195)(H,159,194)(H,160,201)(H,161,202)(H,162,205)(H,163,178)(H,164,188)(H,165,199)(H,166,183)(H,167,200)(H,168,191)(H,181,182)(H,209,210)/t66-,67-,68-,69-,70-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,102-,103-,104-,105-,106-,107-/m0/s1
InChIKey	HNOPGHJXQLFJPL-YPWIRJKINA-N

2D Structure CyclicPepedia\|Seq2Struc

Sequence

One-letter code	GIPCGESCVWIPCISSAIGCSCKNKVCYKN Cybase\|1964
IUPAC Condensed	GLY-ILE-PRO-CYS-GLY-GLU-SER-CYS-VAL-TRP-ILE-PRO-CYS-ILE-SER-SER-ALA-ILE-GLY-CYS-SER-CYS-LYS-ASN-LYS-VAL-CYS-TYR-LYS-ASN CyclicPepedia\|PP
Amino acid chain	GLY--ILE--PRO--CYS--GLY--GLU--SER--CYS--VAL--TRP--ILE--PRO--CYS--ILE--SER--SER--ALA--ILE--GLY--CYS--SER--CYS--LYS--ASN--LYS--VAL--CYS--TYR--LYS--ASN CyclicPepedia\|PP
Graph representation	GLY,ILE,PRO,CYS,GLY,GLU,SER,CYS,VAL,TRP,ILE,PRO,CYS,ILE,SER,SER,ALA,ILE,GLY,CYS,SER,CYS,LYS,ASN,LYS,VAL,CYS,TYR,LYS,ASN CyclicPepedia\|PP

Chemical and Physical Properties

CyclicPepedia|PP

Structure Properties

Property Name	Property Value
Exact Mass	3143.419317028
Number of Rings	6.0
Complexity	0.283720930232558
XlogP3 AA	-13.8102
Heavy Atom Count	215.0
Hydrogen Bond Donor Count	46.0
Hydrogen Bond Acceptor Count	47.0
Rotatable Bond Count	43.0

Property Name	Property Value
Formal Charge	0.0
Refractivity	798.420100000003
Rule_of_Five	0.0
Number of Atoms	215.0
Topological Polar Surface Area	1173.89999999999
Refractivity	798.420100000003
Veber Rule	0.0
Ghose Filter	0.0

Property Name	Property Value
RDKit Fingerprint	11100111110100101111110011111000111000100111010000111011001001101110101111101101111111010010110011110111110101001010011001110111010001011100111100011111100110010101001010111111100111001111100101110110101001001000000110000000010100000101011110001110011101101111000110001110000110101111110000000010011011011111101111010001110100010011111111011110101100000010111101001001001011000010001000101010010100000110100100001111000010110101101000111111111011100000010100010110111000011000000000001110001011010111100100101100111101111110110110011101100110000101100011010110101000101110010110001001000110111100101110111001101010011010100000111011110100111100101111100111011001000110111110111111010111001101011100011000101101100000000111110011101101011111101010000010001110101011101110011000000111101001011010011011001100011010110100001101111010110000011011111101111001110111011100100011010110000101111000010011001101000110111101110110011110011110110001011110101000011010111101010000011001010100001001110011110101000110010000111101111111110111110110001111110001001011010101001110101001100011110001001001110110001101001101011010000001101010100111101101010011001100111001011000101110110110101111001001010011011110100011001000100101001101110111100110011101110111011010011001100111000110101110001110110001111000110101001001011110111101100111101111100001011011111111010001011110110011110010110001111101001111001010000111110101011100100011100101101011001000011011111110101101001011101110111110110101110001110000111111011011000000100100100111111011110101011001010100111111110100010111100000101110100111001011010111100010000011100111101011010010100010110110110100000000111010010010011011000011010110101011100101000010110001111110100100110101000101010111001001100000110111011001011101111010010110100010001000100001111110000011110011111111101100100111111010111110100111111011001011100001010000111011101010010100001101101110010110101101000001011011010111001110001111110110000011011001011111011010001011101001100111001101111100110110010000000011101110010100100000111101000011
Morgan Fingerprint	0100110000100000000100000000000001000000001000010000000000100000110000000000000010000000001000000000010000000100000100010000000000100000000010000001000000000000100000000000000100000000000000000000000000010000000000001000001000000101000000000000000000100100000000010000000000000000000101001100001000000100000000100010000000000101100001100000100000000100000110000000100000000000000000000000010001000000000000000000000000000000000000001001000010000010000000001010000000000000001000000010000000001100000000010001000000000001100000000000000000001000000001010000000000000000000000000010000100000000000000000000000000000000000000000000000000100000000000000010000000000000010001000000000000001000000000000100000000000000010000000000001000100000000000000100000000100011000000010000000000000000100000000000001000000011000000001000000000000000100000000010001001000001000000000000000000100000000000010000010100000000000000000100000000000010000000010000000000000000001001000000000000000000000101001000000100000010000010100000000000010000
MACCS Keys	00000000000000000000000000000000000000000000000000000110000000000100000000100001101111001111100111001100110001110111011011110101110110001111111101111111111111111111110

Sequence Properties

Property Name	Property Value
Boman Index	0.269333333333333
Instability	34.5
Charge	1.62617561081208
Aliphatic Index	74.6666666666666

Manufacturers

Manufacturers Name	Value
CreativePeptides	Gere 1
Bayer healthcare pharmaceuticals	Gere 1
Upsher smith laboratories	Gere 1
Merck	Gere 1

Manufacturers Name	Value
Apotex	Gere 1
Baxter Healthcare Corp	Gere 1
Pharmasources	Gere 1
Novartis	Gere 1
AstraZeneca	Gere 1

Forecasting tools

Forecasting tools	Value
Structure to Sequence	CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC1=O
Structure Properties	CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC1=O
Sequence to Structure	GIPCGESCVWIPCISSAIGCSCKNKVCYKN
Sequence Properties	GIPCGESCVWIPCISSAIGCSCKNKVCYKN
Expasy ProtParam Tool	GIPCGESCVWIPCISSAIGCSCKNKVCYKN
SEA	RUN SEA Predictions

Information Source

Property Name	Property ID
Patents	HNOPGHJXQLFJPL-YPWIRJKINA-N
pubchem	HNOPGHJXQLFJPL-YPWIRJKINA-N
Drugbank	Gere 1
DRAMP3	Gere 1
Uniprot	Gere 1
Cybase	1964
CONOSERVER	Gere 1
BindingDB	CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC1=O
CHEMBL	Gere 1
CTD	Gere 1
Wikipedia	Gere 1
KEGG Compound/Drug	Gere 1
CHEBI	HNOPGHJXQLFJPL-YPWIRJKINA-N
EPA DSSTox	Gere 1
FDA Global Substance Registration System (GSRS)	Gere 1
DTP/NCI	Gere 1
Chemspider	HNOPGHJXQLFJPL-YPWIRJKINA-N