Chemical Components in the PDB

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0TA : Summary

Code

0TA

One-letter code

X

Molecule name

2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7(8H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.7.6 2-azanyl-8-cyclopentyl-4-methyl-6-(1H-pyrazol-4-yl)pyrido[2,3-d]pyrimidin-7-one

Formula

C16 H18 N6 O

Formal charge

0

Molecular weight

310.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N(c1nc(nc(c1C=C2c3cnnc3)C)N)C4CCCC4
SMILES CACTVS 3.370 Cc1nc(N)nc2N(C3CCCC3)C(=O)C(=Cc12)c4c[nH]nc4
SMILES OpenEye OEToolkits 1.7.6 Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3c[nH]nc3)C4CCCC4
Canonical SMILES CACTVS 3.370 Cc1nc(N)nc2N(C3CCCC3)C(=O)C(=Cc12)c4c[nH]nc4
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3c[nH]nc3)C4CCCC4

IUPAC InChI

InChI=1S/C16H18N6O/c1-9-12-6-13(10-7-18-19-8-10)15(23)22(11-4-2-3-5-11)14(12)21-16(17)20-9/h6-8,11H,2-5H2,1H3,(H,18,19)(H2,17,20,21)

IUPAC InChI key

VMGMCPMGGFUNMP-UHFFFAOYSA-N
0TA

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-04

Last modified at

2013-03-29

Status

Released

Obsoleted

Not Assigned