Chemical Components in the PDB

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P16 : Summary

Code

P16

One-letter code

X

Molecule name

6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.5.0 6-(2,6-dichlorophenyl)-2-[[3-(hydroxymethyl)phenyl]amino]-8-methyl-pyrido[6,5-d]pyrimidin-7-one

Formula

C21 H16 Cl2 N4 O2

Formal charge

0

Molecular weight

427.283 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc4cccc(Cl)c4C3=Cc1c(nc(nc1)Nc2cc(ccc2)CO)N(C3=O)C
SMILES CACTVS 3.341 CN1C(=O)C(=Cc2cnc(Nc3cccc(CO)c3)nc12)c4c(Cl)cccc4Cl
SMILES OpenEye OEToolkits 1.5.0 CN1c2c(cnc(n2)Nc3cccc(c3)CO)C=C(C1=O)c4c(cccc4Cl)Cl
Canonical SMILES CACTVS 3.341 CN1C(=O)C(=Cc2cnc(Nc3cccc(CO)c3)nc12)c4c(Cl)cccc4Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1c2c(cnc(n2)Nc3cccc(c3)CO)C=C(C1=O)c4c(cccc4Cl)Cl

IUPAC InChI

InChI=1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)

IUPAC InChI key

ZIQFYVPVJZEOFS-UHFFFAOYSA-N
P16

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-03-18

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned