Chemical Components in the PDB

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JQB : Summary

Code

JQB

One-letter code

X

Molecule name

5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

Formula

C18 H14 N6 O

Formal charge

0

Molecular weight

330.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)c3c2)c1C#N
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1)O)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N
Canonical SMILES CACTVS 3.385 Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)c3c2)c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1)O)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N

IUPAC InChI

InChI=1S/C18H14N6O/c19-9-14-16(22-23-17(14)20)12-4-3-11-5-7-24(15(11)8-12)10-13-2-1-6-21-18(13)25/h1-8H,10H2,(H,21,25)(H3,20,22,23)

IUPAC InChI key

RTLAMMYDMUSFRK-UHFFFAOYSA-N
JQB

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-19

Last modified at

2019-09-13

Status

Released

Obsoleted

Not Assigned