Chemical Components in the PDB

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0J6 : Summary

Code

0J6

One-letter code

X

Molecule name

N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide
OpenEye OEToolkits 1.7.6 N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide

Formula

C15 H11 N7 O

Formal charge

0

Molecular weight

305.294 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2ccc1nncc1c2)Nc3cccc(c3)c4nnnn4
SMILES CACTVS 3.370 O=C(Nc1cccc(c1)c2[nH]nnn2)c3ccc4n[nH]cc4c3
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=O)c2ccc3c(c2)c[nH]n3)c4[nH]nnn4
Canonical SMILES CACTVS 3.370 O=C(Nc1cccc(c1)c2[nH]nnn2)c3ccc4n[nH]cc4c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NC(=O)c2ccc3c(c2)c[nH]n3)c4[nH]nnn4

IUPAC InChI

InChI=1S/C15H11N7O/c23-15(10-4-5-13-11(6-10)8-16-18-13)17-12-3-1-2-9(7-12)14-19-21-22-20-14/h1-8H,(H,16,18)(H,17,23)(H,19,20,21,22)

IUPAC InChI key

UWMWXBXKWPTZOO-UHFFFAOYSA-N
0J6

wwPDB Information

Atom count

34 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-20

Last modified at

2012-03-23

Status

Released

Obsoleted

Not Assigned