Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

YNW : Summary

Code

YNW

One-letter code

X

Molecule name

(6M)-2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (6M)-2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylic acid
OpenEye OEToolkits 2.0.7 6-(2-chloranyl-4-methyl-phenyl)-2-[(phenylmethyl)amino]-1~{H}-benzimidazole-4-carboxylic acid

Formula

C22 H18 Cl N3 O2

Formal charge

0

Molecular weight

391.85 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc(cc2[NH]c(nc12)NCc1ccccc1)c1ccc(C)cc1Cl
SMILES CACTVS 3.385 Cc1ccc(c(Cl)c1)c2cc3[nH]c(NCc4ccccc4)nc3c(c2)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)NCc4ccccc4)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccc(c(Cl)c1)c2cc3[nH]c(NCc4ccccc4)nc3c(c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)NCc4ccccc4)C(=O)O

IUPAC InChI

InChI=1S/C22H18ClN3O2/c1-13-7-8-16(18(23)9-13)15-10-17(21(27)28)20-19(11-15)25-22(26-20)24-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,27,28)(H2,24,25,26)

IUPAC InChI key

MAEATACLGJZGNP-UHFFFAOYSA-N
YNW

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-13

Last modified at

2024-02-16

Status

Released

Obsoleted

Not Assigned