Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VG7 : Summary

Code

VG7

One-letter code

X

Molecule name

N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
OpenEye OEToolkits 1.5.0 N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenyl-butan-2-yl]-3-ethylamino-5-(2-oxopyrrolidin-1-yl)benzamide

Formula

C29 H40 N4 O3

Formal charge

0

Molecular weight

492.653 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(Cc1ccccc1)C(O)CNC2CCCCC2)c3cc(cc(c3)N4C(=O)CCC4)NCC
SMILES CACTVS 3.341 CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNC3CCCCC3)N4CCCC4=O
SMILES OpenEye OEToolkits 1.5.0 CCNc1cc(cc(c1)N2CCCC2=O)C(=O)NC(Cc3ccccc3)C(CNC4CCCCC4)O
Canonical SMILES CACTVS 3.341 CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC3CCCCC3)N4CCCC4=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCNc1cc(cc(c1)N2CCCC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNC4CCCCC4)O

IUPAC InChI

InChI=1S/C29H40N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3,5-6,10-11,17-19,23,26-27,30-31,34H,2,4,7-9,12-16,20H2,1H3,(H,32,36)/t26-,27+/m0/s1

IUPAC InChI key

PVDHVIVUNLQJLY-RRPNLBNLSA-N
VG7

wwPDB Information

Atom count

76 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned