Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

992 : Summary

Code

992

One-letter code

X

Molecule name

5-[[6-chloranyl-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{[6-chloro-5-(1-methyl-1H-indol-5-yl)-1H-benzimidazol-2-yl]oxy}-2-methylbenzoic acid
OpenEye OEToolkits 1.9.2 5-[[6-chloranyl-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-benzoic acid

Formula

C24 H18 Cl N3 O3

Formal charge

0

Molecular weight

431.871 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c5cc(Oc4nc3cc(c1cc2c(cc1)n(cc2)C)c(Cl)cc3n4)ccc5C
SMILES CACTVS 3.385 Cn1ccc2cc(ccc12)c3cc4nc([nH]c4cc3Cl)Oc5ccc(C)c(c5)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(cc1C(=O)O)Oc2[nH]c3cc(c(cc3n2)c4ccc5c(c4)ccn5C)Cl
Canonical SMILES CACTVS 3.385 Cn1ccc2cc(ccc12)c3cc4nc([nH]c4cc3Cl)Oc5ccc(C)c(c5)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(cc1C(=O)O)Oc2[nH]c3cc(c(cc3n2)c4ccc5c(c4)ccn5C)Cl

IUPAC InChI

InChI=1S/C24H18ClN3O3/c1-13-3-5-16(10-17(13)23(29)30)31-24-26-20-11-18(19(25)12-21(20)27-24)14-4-6-22-15(9-14)7-8-28(22)2/h3-12H,1-2H3,(H,26,27)(H,29,30)

IUPAC InChI key

FHWSAZXFPUMKFL-UHFFFAOYSA-N
992

wwPDB Information

Atom count

49 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-14

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned