Chemical Components in the PDB

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MJG : Summary

Code

MJG

One-letter code

X

Molecule name

N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(1S)-1,2,2-trimethylpropyl]amino}methyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(2S)-3,3-dimethylbutan-2-yl]amino}methyl)benzamide
OpenEye OEToolkits 1.7.0 4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-N-[5-[5-(4-ethanoylpiperazin-1-yl)carbonyl-4-methoxy-2-methyl-phenyl]sulfanyl-1,3-thiazol-2-yl]benzamide

Formula

C32 H41 N5 O4 S2

Formal charge

0

Molecular weight

623.829 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc3ncc(Sc2cc(C(=O)N1CCN(C(=O)C)CC1)c(OC)cc2C)s3)c4ccc(cc4)CNC(C)C(C)(C)C
SMILES CACTVS 3.370 COc1cc(C)c(Sc2sc(NC(=O)c3ccc(CN[CH](C)C(C)(C)C)cc3)nc2)cc1C(=O)N4CCN(CC4)C(C)=O
SMILES OpenEye OEToolkits 1.7.0 Cc1cc(c(cc1Sc2cnc(s2)NC(=O)c3ccc(cc3)CNC(C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC
Canonical SMILES CACTVS 3.370 COc1cc(C)c(Sc2sc(NC(=O)c3ccc(CN[C@@H](C)C(C)(C)C)cc3)nc2)cc1C(=O)N4CCN(CC4)C(C)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cc(c(cc1Sc2cnc(s2)NC(=O)c3ccc(cc3)CN[C@@H](C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC

IUPAC InChI

InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)/t21-/m0/s1

IUPAC InChI key

ZHXNIYGJAOPMSO-NRFANRHFSA-N
MJG

wwPDB Information

Atom count

84 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned