Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8VS : Summary

Code

8VS

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide
OpenEye OEToolkits 2.0.6 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

Formal charge

0

Molecular weight

647.602 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

MZHSBVCCCRUZKX-DTXPUJKBSA-N
8VS

wwPDB Information

Atom count

82 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-07

Last modified at

2017-08-11

Status

Released

Obsoleted

Not Assigned