Chemical Components in the PDB

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0OV : Summary

Code

0OV

One-letter code

X

Molecule name

[4-amino-2-{[(1S,2R)-2-methylcyclohexyl]oxy}-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl]acetonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-amino-2-{[(1S,2R)-2-methylcyclohexyl]oxy}-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl]acetonitrile
OpenEye OEToolkits 1.7.6 2-[4-azanyl-2-[(1S,2R)-2-methylcyclohexyl]oxy-5-oxidanylidene-pyrido[2,3-d]pyrimidin-8-yl]ethanenitrile

Formula

C16 H19 N5 O2

Formal charge

0

Molecular weight

313.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3c1c(nc(nc1N)OC2CCCCC2C)N(C=C3)CC#N
SMILES CACTVS 3.370 C[CH]1CCCC[CH]1Oc2nc(N)c3C(=O)C=CN(CC#N)c3n2
SMILES OpenEye OEToolkits 1.7.6 CC1CCCCC1Oc2nc(c3c(n2)N(C=CC3=O)CC#N)N
Canonical SMILES CACTVS 3.370 C[C@@H]1CCCC[C@@H]1Oc2nc(N)c3C(=O)C=CN(CC#N)c3n2
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1CCCC[C@@H]1Oc2nc(c3c(n2)N(C=CC3=O)CC#N)N

IUPAC InChI

InChI=1S/C16H19N5O2/c1-10-4-2-3-5-12(10)23-16-19-14(18)13-11(22)6-8-21(9-7-17)15(13)20-16/h6,8,10,12H,2-5,9H2,1H3,(H2,18,19,20)/t10-,12+/m1/s1

IUPAC InChI key

MZUFVSMPTFUMGZ-PWSUYJOCSA-N
0OV

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-04

Last modified at

2013-03-29

Status

Released

Obsoleted

Not Assigned