Chemical Components in the PDB

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0VA : Summary

Code

0VA

One-letter code

X

Molecule name

N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
OpenEye OEToolkits 1.7.6 N-[N-[[4-azanyl-3,5-bis(chloranyl)phenyl]methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide

Formula

C20 H19 Cl2 N5 O2 S

Formal charge

0

Molecular weight

464.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(cc(Cl)c1N)CNC(=[N@H])NC(=O)c3c(snc3c2ccc(OC)cc2)C
SMILES CACTVS 3.370 COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(Cl)c(N)c(Cl)c3
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(ns1)c2ccc(cc2)OC)C(=O)NC(=N)NCc3cc(c(c(c3)Cl)N)Cl
Canonical SMILES CACTVS 3.370 COc1ccc(cc1)c2nsc(C)c2C(=O)NC(=N)NCc3cc(Cl)c(N)c(Cl)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(/NCc1cc(c(c(c1)Cl)N)Cl)\NC(=O)c2c(snc2c3ccc(cc3)OC)C

IUPAC InChI

InChI=1S/C20H19Cl2N5O2S/c1-10-16(18(27-30-10)12-3-5-13(29-2)6-4-12)19(28)26-20(24)25-9-11-7-14(21)17(23)15(22)8-11/h3-8H,9,23H2,1-2H3,(H3,24,25,26,28)

IUPAC InChI key

DPJQBOWFYJTIJB-UHFFFAOYSA-N
0VA

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-06

Last modified at

2012-10-05

Status

Released

Obsoleted

Not Assigned