Chemical Components in the PDB

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0TB : Summary

Code

0TB

One-letter code

X

Molecule name

2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.7.6 2-azanyl-6-(5-fluoranyl-6-methoxy-pyridin-3-yl)-4-methyl-8-pyrrolidin-1-yl-pyrido[2,3-d]pyrimidin-7-one

Formula

C18 H19 F N6 O2

Formal charge

0

Molecular weight

370.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc4cc(C1=Cc3c(nc(nc3N(C1=O)N2CCCC2)N)C)cnc4OC
SMILES CACTVS 3.370 COc1ncc(cc1F)C2=Cc3c(C)nc(N)nc3N(N4CCCC4)C2=O
SMILES OpenEye OEToolkits 1.7.6 Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc(c(nc3)OC)F)N4CCCC4
Canonical SMILES CACTVS 3.370 COc1ncc(cc1F)C2=Cc3c(C)nc(N)nc3N(N4CCCC4)C2=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc(c(nc3)OC)F)N4CCCC4

IUPAC InChI

InChI=1S/C18H19FN6O2/c1-10-12-8-13(11-7-14(19)16(27-2)21-9-11)17(26)25(24-5-3-4-6-24)15(12)23-18(20)22-10/h7-9H,3-6H2,1-2H3,(H2,20,22,23)

IUPAC InChI key

YJFBSFMYXTWDGD-UHFFFAOYSA-N
0TB

wwPDB Information

Atom count

46 (27 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