Basic information

CPKB ID

CP06322

Source

Conus ammiralis [Division : Invertebrates]

Taxonomy :97188 (Metazoa-Mollusca-Neogastropoda-Gastropoda-Conidae Conus)

Wikipedia: Conus ammiralis

ConoServer

Legend

Structure

Molecular Weight	3036.244055104 g/mol
SMILES RUN SEA Predictions	CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O CyclicPepedia\|Seq2Struc
InChIKey	YVAFSDCOQHIREA-HSNMJJCCNA-N

2D Structure CyclicPepedia\|Seq2Struc

Sequence

One-letter code	WCKQSGEMCNLLDQNCCEGYCIVLVCT ConoServer\|P03027
IUPAC Condensed	TRP-CYS-LYS-GLN-SER-GLY-GLU-MET-CYS-ASN-LEU-LEU-ASP-GLN-ASN-CYS-CYS-GLU-GLY-TYR-CYS-ILE-VAL-LEU-VAL-CYS-THR CyclicPepedia\|PP
Amino acid chain	TRP--CYS--LYS--GLN--SER--GLY--GLU--MET--CYS--ASN--LEU--LEU--ASP--GLN--ASN--CYS--CYS--GLU--GLY--TYR--CYS--ILE--VAL--LEU--VAL--CYS--THR CyclicPepedia\|PP
Graph representation	TRP,CYS,LYS,GLN,SER,GLY,GLU,MET,CYS,ASN,LEU,LEU,ASP,GLN,ASN,CYS,CYS,GLU,GLY,TYR,CYS,ILE,VAL,LEU,VAL,CYS,THR CyclicPepedia\|PP

Chemical and Physical Properties

CyclicPepedia|PP

Structure Properties

Property Name	Property Value
Exact Mass	3036.244055104
Number of Rings	4.0
Complexity	0.29126213592233
XlogP3 AA	-12.1587999999999
Heavy Atom Count	206.0
Hydrogen Bond Donor Count	45.0
Hydrogen Bond Acceptor Count	45.0
Rotatable Bond Count	47.0

Property Name	Property Value
Formal Charge	0.0
Refractivity	763.857400000003
Rule_of_Five	0.0
Number of Atoms	206.0
Topological Polar Surface Area	1172.45999999999
Refractivity	763.857400000003
Veber Rule	0.0
Ghose Filter	0.0

Property Name	Property Value
RDKit Fingerprint	11100111111100101111010011110000111000100111000100011011101001101110101111101101111111110000100011110101110101101010011011110111010001011001111101011111000010010101001000111101100111001111000101110110101001001000000110000000010001000101010110001110011101101111000110001110000110101111110000000010000011011111110111010001110100000011111110111110011100010000111101001001101001000010111001101010010101000110100110001111000010110101001000111111111010100000011000010110111000111100000000001110001101110111100100101101111101111110111110001101101010100101100001110110101001101110010111001101000110111100101110111001101010011010100000111011110100111100101111100111011111000110111110111111010111001001011100111010101101100000000111011010111101101111101010001010001110100011101110011000010111011001011010011011011100011010110100101101111011110000011011111101111001110111011100100011010110000101001000011011001101000110111101110110011110010111110001011100101010011011111100010100011001010110001011110011110101000110010000111111111111110111110110111111110001001011010101001110101001100111110001000001110110001101011101101010000001101010100011101101010011011100111001111000101010110000101111001001010011011110100011001001110101001101110111100110011111110111011010011001100111000110101110001010110001111101110100011001011110111101100111000111100001011011111111010001011110110111110010110001111101011111001010000111110101011101100011100111101011001000011001111100100101001011101110111110111101111001110000111111001011000000100100100011111011110101011001010100111111110100010101100000101110100101001011010111100010000011100111101111011010100000010110110000000000111010010010011011010011010110101011100100000010110001111110100100110101000101000111001001100000110111011001011101111010010110100010001000100001111110100011110011111111111100100101111010111110100111111011001011100001010000011111101010010100001101101010011110101101000001011011010111011110001111110110000011111001011101011011101011101001100111001101111100110110010000001011101100010100100100111101010011
Morgan Fingerprint	0100000000110000000000000000000001000000001000000000000000100000100000000000000010000000001000000000000000000100000110010000000000100000000010000001000000000010100000000000000100000000000000000000000000010000000000001000001000010100000000000000000000000100000000010000000000000000000100000100001000000100000000100010000001000101100001110000000000000100000110000000100000000000000000001000010001100000000000000000000000000000000000001001000010000000000000000010000000000000001000000010000000001100000000010000000000000001100000000000000000001000010001010000000000000000000000000010000100000000000000000000000000000000100000000000000000000000000000000010000000000000010001000000000000001001000000100100000000000000010100000010001000100000000000000100000000100011000000010000000000000000000000000000001000000011000000001000100100000000100000000010001001001001000000000000000000100000000000010000010100000000000000000100001000000010000000000000000000000000001001000000000000000000000001000000000101000010000010100000000000010000
MACCS Keys	00000000000000000000000000000000000000000000000000000110000000000100000000100001101110101111110111001100110001110111111011010101110110001111111101110111111111111111110

Sequence Properties

Property Name	Property Value
Boman Index	0.605925925925925
Instability	36.5999999999999
Charge	-2.37101271458309
Aliphatic Index	79.2592592592592

Manufacturers

Manufacturers Name	Value
CreativePeptides	Ai6.1
Bayer healthcare pharmaceuticals	Ai6.1
Upsher smith laboratories	Ai6.1
Merck	Ai6.1

Manufacturers Name	Value
Apotex	Ai6.1
Baxter Healthcare Corp	Ai6.1
Pharmasources	Ai6.1
Novartis	Ai6.1
AstraZeneca	Ai6.1

Forecasting tools

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

Information Source

Property Name	Property ID
Patents	YVAFSDCOQHIREA-HSNMJJCCNA-N
pubchem	YVAFSDCOQHIREA-HSNMJJCCNA-N
Drugbank	Ai6.1
DRAMP3	Ai6.1
Uniprot	Ai6.1
Cybase	Ai6.1
CONOSERVER	P03027
BindingDB	CC[C@H](C)[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O
CHEMBL	Ai6.1
CTD	Ai6.1
Wikipedia	Ai6.1
KEGG Compound/Drug	Ai6.1
EPA DSSTox	Ai6.1
FDA Global Substance Registration System (GSRS)	Ai6.1
DTP/NCI	Ai6.1
Chemspider	YVAFSDCOQHIREA-HSNMJJCCNA-N