Chemical Components in the PDB

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1JR : Summary

Code

1JR

One-letter code

X

Molecule name

(4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-3-phenyl-4-(pyridin-3-yl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
OpenEye OEToolkits 1.7.6 (4S)-3-phenyl-4-pyridin-3-yl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one

Formula

C16 H12 N4 O

Formal charge

0

Molecular weight

276.293 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3NC(c2c(c1ccccc1)nnc23)c4cccnc4
SMILES CACTVS 3.370 O=C1N[CH](c2cccnc2)c3c([nH]nc13)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2c3c(n[nH]2)C(=O)NC3c4cccnc4
Canonical SMILES CACTVS 3.370 O=C1N[C@@H](c2cccnc2)c3c([nH]nc13)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2c3c(n[nH]2)C(=O)N[C@H]3c4cccnc4

IUPAC InChI

InChI=1S/C16H12N4O/c21-16-15-12(13(18-16)11-7-4-8-17-9-11)14(19-20-15)10-5-2-1-3-6-10/h1-9,13H,(H,18,21)(H,19,20)/t13-/m0/s1

IUPAC InChI key

OHFQLOFZGKOEBH-ZDUSSCGKSA-N
1JR

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

2013-02-19

Last modified at

2013-07-05

Status

Released

Obsoleted

Not Assigned