Chemical Components in the PDB

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97K : Summary

Code

97K

One-letter code

X

Molecule name

2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one

Formula

C15 H10 N4 O

Formal charge

0

Molecular weight

262.266 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1NC(=Nc2ccccc12)c3ccc4n[nH]cc4c3
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)NC(=N2)c3ccc4c(c3)c[nH]n4
Canonical SMILES CACTVS 3.385 O=C1NC(=Nc2ccccc12)c3ccc4n[nH]cc4c3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)NC(=N2)c3ccc4c(c3)c[nH]n4

IUPAC InChI

InChI=1S/C15H10N4O/c20-15-11-3-1-2-4-13(11)17-14(18-15)9-5-6-12-10(7-9)8-16-19-12/h1-8H,(H,16,19)(H,17,18,20)

IUPAC InChI key

VEKANGQPHIRFNR-UHFFFAOYSA-N
97K

wwPDB Information

Atom count

30 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-27

Last modified at

2018-03-02

Status

Released

Obsoleted

Not Assigned