Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ET8 : Summary

Code

ET8

One-letter code

X

Molecule name

3-phenyl-5-(pyridin-4-yl)-1H-indazole

Systematic names

ProgramVersionName
ACDLabs 12.01 3-phenyl-5-(pyridin-4-yl)-1H-indazole
OpenEye OEToolkits 2.0.6 3-phenyl-5-pyridin-4-yl-1~{H}-indazole

Formula

C18 H13 N3

Formal charge

0

Molecular weight

271.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4cc(c2cc1c(nnc1cc2)c3ccccc3)ccn4
SMILES CACTVS 3.385 [nH]1nc(c2ccccc2)c3cc(ccc13)c4ccncc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2c3cc(ccc3[nH]n2)c4ccncc4
Canonical SMILES CACTVS 3.385 [nH]1nc(c2ccccc2)c3cc(ccc13)c4ccncc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2c3cc(ccc3[nH]n2)c4ccncc4

IUPAC InChI

InChI=1S/C18H13N3/c1-2-4-14(5-3-1)18-16-12-15(6-7-17(16)20-21-18)13-8-10-19-11-9-13/h1-12H,(H,20,21)

IUPAC InChI key

JSIJZTBLHULTDZ-UHFFFAOYSA-N
ET8

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-27

Last modified at

2018-05-04

Status

Released

Obsoleted

Not Assigned