8VS

4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide

Created:	2017-03-07
Last modified:	2017-08-16

Find Related PDB Entry
1 entries where 8VS is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	82
Chiral Atom Count	3
Bond Count	85
Aromatic Bond Count	18

2D diagram of 8VS

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide
Systematic Name (OpenEye OEToolkits)	4-[(2~{S})-3-[[(2~{S})-3-(3-bromophenyl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{R})-2-cyclohexyl-2-phenyl-ethanoyl]amino]-3-oxidanylidene-propyl]benzamide
Formula	C₃₄ H₃₉ Br N₄ O₄
Molecular Weight	647.602
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(C(c1ccccc1)C2CCCCC2)=O)C(C(=O)NC(C(=O)NC)Cc3cc(ccc3)Br)Cc4ccc(cc4)C(=O)N
SMILES	CACTVS	3.385	CNC(=O)[CH](Cc1cccc(Br)c1)NC(=O)[CH](Cc2ccc(cc2)C(N)=O)NC(=O)[CH](C3CCCCC3)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.6	CNC(=O)C(Cc1cccc(c1)Br)NC(=O)C(Cc2ccc(cc2)C(=O)N)NC(=O)C(c3ccccc3)C4CCCCC4
Canonical SMILES	CACTVS	3.385	CNC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)[C@H](Cc2ccc(cc2)C(N)=O)NC(=O)[C@H](C3CCCCC3)c4ccccc4
Canonical SMILES	OpenEye OEToolkits	2.0.6	CNC(=O)[C@H](Cc1cccc(c1)Br)NC(=O)[C@H](Cc2ccc(cc2)C(=O)N)NC(=O)[C@@H](c3ccccc3)C4CCCCC4
InChI	InChI	1.03	InChI=1S/C34H39BrN4O4/c1-37-32(41)28(21-23-9-8-14-27(35)19-23)38-33(42)29(20-22-15-17-26(18-16-22)31(36)40)39-34(43)30(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2,4-5,8-11,14-19,25,28-30H,3,6-7,12-13,20-21H2,1H3,(H2,36,40)(H,37,41)(H,38,42)(H,39,43)/t28-,29-,30-/m0/s1
InChIKey	InChI	1.03	MZHSBVCCCRUZKX-DTXPUJKBSA-N

Related Resource References

Resource Name	Reference
PubChem	129318963

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.