HCV

N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-D-valine

Created:	2013-01-24
Last modified:	2020-06-05

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1 entries where HCV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	3
Bond Count	51
Aromatic Bond Count	0

2D diagram of HCV

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Chemical Component Summary
Name	N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-D-valine
Synonyms	Delta-L-alpha-aminoadipoyl-L-homocysteinyl-D-valine
Systematic Name (OpenEye OEToolkits)	(2S)-2-azanyl-6-[[(2S)-1-[[(2R)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]-6-oxidanylidene-hexanoic acid
Formula	C₁₅ H₂₇ N₃ O₆ S
Molecular Weight	377.456
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)CCS
SMILES	CACTVS	3.370	CC(C)[CH](NC(=O)[CH](CCS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)C(C(=O)O)NC(=O)C(CCS)NC(=O)CCCC(C(=O)O)N
Canonical SMILES	CACTVS	3.370	CC(C)[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C15H27N3O6S/c1-8(2)12(15(23)24)18-13(20)10(6-7-25)17-11(19)5-3-4-9(16)14(21)22/h8-10,12,25H,3-7,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t9-,10-,12+/m0/s1
InChIKey	InChI	1.03	WDPVNDRNBJNETA-JBLDHEPKSA-N

Related Resource References

Resource Name	Reference
PubChem	14136481
ChEMBL	CHEMBL56877

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.