Chemical Components in the PDB

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42I : Summary

Code

42I

One-letter code

X

Molecule name

N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[6-(4-hydroxyphenyl)-1~{H}-indazol-3-yl]benzamide

Formula

C20 H15 N3 O2

Formal charge

0

Molecular weight

329.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc(cc1)c2ccc3c([nH]nc3NC(=O)c4ccccc4)c2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(=O)Nc2c3ccc(cc3[nH]n2)c4ccc(cc4)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)c2ccc3c([nH]nc3NC(=O)c4ccccc4)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(=O)Nc2c3ccc(cc3[nH]n2)c4ccc(cc4)O

IUPAC InChI

InChI=1S/C20H15N3O2/c24-16-9-6-13(7-10-16)15-8-11-17-18(12-15)22-23-19(17)21-20(25)14-4-2-1-3-5-14/h1-12,24H,(H2,21,22,23,25)

IUPAC InChI key

AZRYWRIZWVORFG-UHFFFAOYSA-N
42I

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-28

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned