Chemical Components in the PDB

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7VA : Summary

Code

7VA

One-letter code

X

Molecule name

(5S)-5-({4-[(6-methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-5-({4-[(6-methoxy-1-methyl-1H-benzimidazol-2-yl)methoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits 2.0.6 5-[[4-[(6-methoxy-1-methyl-benzimidazol-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

Formula

C20 H19 N3 O4 S

Formal charge

0

Molecular weight

397.448 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(CC1C(NC(S1)=O)=O)ccc(c2)OCc4nc3c(cc(cc3)OC)n4C
SMILES CACTVS 3.385 COc1ccc2nc(COc3ccc(C[CH]4SC(=O)NC4=O)cc3)n(C)c2c1
SMILES OpenEye OEToolkits 2.0.6 Cn1c2cc(ccc2nc1COc3ccc(cc3)CC4C(=O)NC(=O)S4)OC
Canonical SMILES CACTVS 3.385 COc1ccc2nc(COc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)n(C)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1c2cc(ccc2nc1COc3ccc(cc3)CC4C(=O)NC(=O)S4)OC

IUPAC InChI

InChI=1S/C20H19N3O4S/c1-23-16-10-14(26-2)7-8-15(16)21-18(23)11-27-13-5-3-12(4-6-13)9-17-19(24)22-20(25)28-17/h3-8,10,17H,9,11H2,1-2H3,(H,22,24,25)

IUPAC InChI key

XMSXOLDPMGMWTH-UHFFFAOYSA-N
7VA

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-07

Last modified at

2017-08-18

Status

Released

Obsoleted

Not Assigned