Chemical Components in the PDB

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1VN : Summary

Code

1VN

One-letter code

X

Molecule name

6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
OpenEye OEToolkits 1.7.6 6-chloranyl-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine

Formula

C20 H16 Cl N7 S

Formal charge

0

Molecular weight

421.906 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc5cc1c(nc(nc1N)N)cc5n2c4c(nc2c3nccs3)cc(c(c4)C)C
SMILES CACTVS 3.385 Cc1cc2nc(n(c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C)c5sccn5
SMILES OpenEye OEToolkits 1.7.6 Cc1cc2c(cc1C)n(c(n2)c3nccs3)c4cc5c(cc4Cl)c(nc(n5)N)N
Canonical SMILES CACTVS 3.385 Cc1cc2nc(n(c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C)c5sccn5
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc2c(cc1C)n(c(n2)c3nccs3)c4cc5c(cc4Cl)c(nc(n5)N)N

IUPAC InChI

InChI=1S/C20H16ClN7S/c1-9-5-14-16(6-10(9)2)28(18(25-14)19-24-3-4-29-19)15-8-13-11(7-12(15)21)17(22)27-20(23)26-13/h3-8H,1-2H3,(H4,22,23,26,27)

IUPAC InChI key

WSVACSSBUCFLCD-UHFFFAOYSA-N
1VN

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-06-20

Last modified at

2014-02-14

Status

Released

Obsoleted

Not Assigned