Chemical Components in the PDB

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9RP : Summary

Code

9RP

One-letter code

X

Molecule name

1-phenyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 1-phenyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ol
OpenEye OEToolkits 1.7.6 2-phenyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-3-ol

Formula

C16 H12 N4 O

Formal charge

0

Molecular weight

276.293 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3(c(c(c2cc1c(ccnc1)n2)cn3)O)c4ccccc4
SMILES CACTVS 3.385 Oc1n(ncc1c2[nH]c3ccncc3c2)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)n2c(c(cn2)c3cc4cnccc4[nH]3)O
Canonical SMILES CACTVS 3.385 Oc1n(ncc1c2[nH]c3ccncc3c2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)n2c(c(cn2)c3cc4cnccc4[nH]3)O

IUPAC InChI

InChI=1S/C16H12N4O/c21-16-13(10-18-20(16)12-4-2-1-3-5-12)15-8-11-9-17-7-6-14(11)19-15/h1-10,19,21H

IUPAC InChI key

GOEIALIONKXAFO-UHFFFAOYSA-N
9RP

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-06

Last modified at

2017-06-16

Status

Released

Obsoleted

Not Assigned