Chemical Components in the PDB

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1Q3 : Summary

Code

1Q3

One-letter code

X

Molecule name

(1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile
OpenEye OEToolkits 1.7.6 (1R,2S)-2-[[8-oxidanylidene-2-(1H-pyrazol-4-yl)-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]cyclopentane-1-carbonitrile

Formula

C16 H15 N7 O

Formal charge

0

Molecular weight

321.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#CC4CCCC4Nc1nc(nc2c1CC=NC2=O)c3cnnc3
SMILES CACTVS 3.370 O=C1N=CCc2c(N[CH]3CCC[CH]3C#N)nc(nc12)c4c[nH]nc4
SMILES OpenEye OEToolkits 1.7.6 c1c(cn[nH]1)c2nc3c(c(n2)NC4CCCC4C#N)CC=NC3=O
Canonical SMILES CACTVS 3.370 O=C1N=CCc2c(N[C@H]3CCC[C@H]3C#N)nc(nc12)c4c[nH]nc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(cn[nH]1)c2nc3c(c(n2)N[C@H]4CCC[C@H]4C#N)CC=NC3=O

IUPAC InChI

InChI=1S/C16H15N7O/c17-6-9-2-1-3-12(9)21-15-11-4-5-18-16(24)13(11)22-14(23-15)10-7-19-20-8-10/h5,7-9,12H,1-4H2,(H,19,20)(H,21,22,23)/t9-,12-/m0/s1

IUPAC InChI key

GGNYHYINELGWQU-CABZTGNLSA-N
1Q3

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-24

Last modified at

2013-09-27

Status

Released

Obsoleted

Not Assigned