Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VG3 : Summary

Code

VG3

One-letter code

X

Molecule name

N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide
OpenEye OEToolkits 1.5.0 N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxo-propan-2-yl]amino]-3-hydroxy-1-phenyl-butan-2-yl]-3-pentylsulfonyl-benzamide

Formula

C31 H45 N3 O5 S

Formal charge

0

Molecular weight

571.771 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1CCCCC1)C(NCC(O)C(NC(=O)c2cccc(c2)S(=O)(=O)CCCCC)Cc3ccccc3)C
SMILES CACTVS 3.341 CCCCC[S](=O)(=O)c1cccc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CN[CH](C)C(=O)NC3CCCCC3
SMILES OpenEye OEToolkits 1.5.0 CCCCCS(=O)(=O)c1cccc(c1)C(=O)NC(Cc2ccccc2)C(CNC(C)C(=O)NC3CCCCC3)O
Canonical SMILES CACTVS 3.341 CCCCC[S](=O)(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC3CCCCC3
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCS(=O)(=O)c1cccc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](CN[C@@H](C)C(=O)NC3CCCCC3)O

IUPAC InChI

InChI=1S/C31H45N3O5S/c1-3-4-11-19-40(38,39)27-18-12-15-25(21-27)31(37)34-28(20-24-13-7-5-8-14-24)29(35)22-32-23(2)30(36)33-26-16-9-6-10-17-26/h5,7-8,12-15,18,21,23,26,28-29,32,35H,3-4,6,9-11,16-17,19-20,22H2,1-2H3,(H,33,36)(H,34,37)/t23-,28-,29+/m0/s1

IUPAC InChI key

FBMGVFBNGKNQCB-WTWMYVDVSA-N
VG3

wwPDB Information

Atom count

85 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned