Chemical Components in the PDB

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YQL : Summary

Code

YQL

One-letter code

X

Molecule name

(6M)-6-(2-chloro-4-methylphenyl)-2-[(morpholin-4-yl)methyl]-1H-benzimidazole-4-carboxylic acid

Systematic names

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

Formula

C20 H20 Cl N3 O3

Formal charge

0

Molecular weight

385.844 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc(cc2[NH]c(CN3CCOCC3)nc12)c1ccc(C)cc1Cl
SMILES CACTVS 3.385 Cc1ccc(c(Cl)c1)c2cc3[nH]c(CN4CCOCC4)nc3c(c2)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)CN4CCOCC4)C(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccc(c(Cl)c1)c2cc3[nH]c(CN4CCOCC4)nc3c(c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(c(c1)Cl)c2cc(c3c(c2)[nH]c(n3)CN4CCOCC4)C(=O)O

IUPAC InChI

InChI=1S/C20H20ClN3O3/c1-12-2-3-14(16(21)8-12)13-9-15(20(25)26)19-17(10-13)22-18(23-19)11-24-4-6-27-7-5-24/h2-3,8-10H,4-7,11H2,1H3,(H,22,23)(H,25,26)

IUPAC InChI key

VUKBMIDXDNOSLK-UHFFFAOYSA-N
YQL

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-15

Last modified at

2024-02-16

Status

Released

Obsoleted

Not Assigned