Basic information

CPKB ID

CP07269

Source

Conus miles [Division : Invertebrates]

Taxonomy :69564 (Metazoa-Mollusca-Neogastropoda-Gastropoda-Conidae Conus)

Wikipedia: Conus miles

ConoServer

Information

Predicted by ConoServer from protein precursor

ConoServer|P04994

Legend

Structure

Molecular Weight	3088.286588612 g/mol
SMILES RUN SEA Predictions	CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCSC)NC1=O CyclicPepedia\|Seq2Struc
InChIKey	HKPGEZOAWGQPHY-HKTDEFMZNA-N

2D Structure CyclicPepedia\|Seq2Struc

Sequence

One-letter code	MGLILPALRQQSCCDIQWCYDNCDCCI ConoServer\|P04994
IUPAC Condensed	MET-GLY-LEU-ILE-LEU-PRO-ALA-LEU-ARG-GLN-GLN-SER-CYS-CYS-ASP-ILE-GLN-TRP-CYS-TYR-ASP-ASN-CYS-ASP-CYS-CYS-ILE CyclicPepedia\|PP
Amino acid chain	MET--GLY--LEU--ILE--LEU--PRO--ALA--LEU--ARG--GLN--GLN--SER--CYS--CYS--ASP--ILE--GLN--TRP--CYS--TYR--ASP--ASN--CYS--ASP--CYS--CYS--ILE CyclicPepedia\|PP
Graph representation	MET,GLY,LEU,ILE,LEU,PRO,ALA,LEU,ARG,GLN,GLN,SER,CYS,CYS,ASP,ILE,GLN,TRP,CYS,TYR,ASP,ASN,CYS,ASP,CYS,CYS,ILE CyclicPepedia\|PP

Chemical and Physical Properties

CyclicPepedia|PP

Structure Properties

Property Name	Property Value
Exact Mass	3088.286588612
Number of Rings	5.0
Complexity	0.333333333333333
XlogP3 AA	-11.1205299999999
Heavy Atom Count	210.0
Hydrogen Bond Donor Count	45.0
Hydrogen Bond Acceptor Count	44.0
Rotatable Bond Count	47.0

Property Name	Property Value
Formal Charge	0.0
Refractivity	780.438300000003
Rule_of_Five	0.0
Number of Atoms	210.0
Topological Polar Surface Area	1179.31999999999
Refractivity	780.438300000003
Veber Rule	0.0
Ghose Filter	0.0

Property Name	Property Value
RDKit Fingerprint	11100111111100101111110011111000111001100111010100111011001001101110101111101101111111110010110011110111110101101010011011110111010001011001111101011111100110010101001010111111100111001111100111110100101001001000000110000100010100000101011110001110011101101111000110001110000110101111110000000010011011011111111111010001110100000011111111110110101100010010111101001001101011000010111000101010010101000110100110001110000011110101101000111011111011100000011100010110111000111000000000001110001011110110100100101100111101111110111111011101100110100101101011110110101000101110010111001101000110111100101110111001111010011010100000111011110100111100101111100111011111000110111110111111010111001101011100011010101101100000010111110011111101111111101010001010001110101011101110011000010111111001011010011011011001011010110000101101111010110000011011111101111001110111011100100011010110000101111000011011001101000110111101110110011110011111110001011110101000011010111101010100011001010100001011110011110101000010010000111111111111110111110110001111110001001011010101001110101001100111110011001001110110001101011101111010000001101010100110101101010111011100111011111000101110110110101111001001010011011110100011001001110101001101110111100110011111110111011010011001110111000110101110001010100001111101110101001001011110111101100111100111100001011011111111010001011110110111110010110001111101011111001010000111110101011101100011100111101011001000011011111110101101001011101110111110111101111001110000111111011011000000100100100111111011100101011000110100111111110100010111101000101110100111001011010111100010000011100111101111011010100010110110110100000000110010010010011011010011010110101011100101000010110001111110100100110101000111010111001001100000100111011001011101111110010110100010001000100001111110000011110011111111111100100111110010111111100111111011000001100001010000111111101010010100001101101110011100101101000001011011010111011110001111110110000011111001011111011011101011101001100111000101111100110110010000001011101110010100100000111101000011
Morgan Fingerprint	0100110000110000000100000000100001000000001000010000000000000000100000000000000010000000001000000000010000000100000110010000000010100000000010000001000000000010100000000000000100000000000000000000010000010000000000000000001000000101000000000000000000100000000000000000000000000000000101001100001000000100000000100010000001000101100001010000100000000000000110000000100000000000000000001000010000100000000000000000000000000000000100001001000010000010000000001010000000000000001000000010000000001000000000010001000000000001100000000000000000001000010001010000000000000000000000000010000100000000000000000000000000000000100000010000000000100000000000000010000000000000010101000000000000001000000000100100000000000000010000000010001000100000000000000100000000100011000000010000000000000000000000000100001000000011000000000000000100000000100000000010001001001001000000000000000000100000000000010000011100000000000000000100001000000010000000010000000000000000001001000000000000000000000000011000000101000011000010100000000000010000
MACCS Keys	00000000000000000000000001000000000000000001000000000110000000000100000000100111101111101111110111001100111001110111111111110101110110001111111101111111111111111111110

Sequence Properties

Property Name	Property Value
Boman Index	0.861111111111111
Instability	102.748148148148
Charge	-2.37337826921294
Aliphatic Index	90.3703703703703

Manufacturers

Manufacturers Name	Value
CreativePeptides	Mi3-D01
Bayer healthcare pharmaceuticals	Mi3-D01
Upsher smith laboratories	Mi3-D01
Merck	Mi3-D01

Manufacturers Name	Value
Apotex	Mi3-D01
Baxter Healthcare Corp	Mi3-D01
Pharmasources	Mi3-D01
Novartis	Mi3-D01
AstraZeneca	Mi3-D01

Forecasting tools

Forecasting tools	Value
Structure to Sequence	CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCSC)NC1=O
Structure Properties	CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCSC)NC1=O
Sequence to Structure	MGLILPALRQQSCCDIQWCYDNCDCCI
Sequence Properties	MGLILPALRQQSCCDIQWCYDNCDCCI
Expasy ProtParam Tool	MGLILPALRQQSCCDIQWCYDNCDCCI
SEA	RUN SEA Predictions

Information Source

Property Name	Property ID
Patents	HKPGEZOAWGQPHY-HKTDEFMZNA-N
pubchem	HKPGEZOAWGQPHY-HKTDEFMZNA-N
Drugbank	Mi3-D01
DRAMP3	Mi3-D01
Uniprot	Mi3-D01
Cybase	Mi3-D01
CONOSERVER	P04994
BindingDB	CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCSC)NC1=O
CHEMBL	Mi3-D01
CTD	Mi3-D01
Wikipedia	Mi3-D01
KEGG Compound/Drug	Mi3-D01
EPA DSSTox	Mi3-D01
FDA Global Substance Registration System (GSRS)	Mi3-D01
DTP/NCI	Mi3-D01
Chemspider	HKPGEZOAWGQPHY-HKTDEFMZNA-N

Mi3-D01