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Summary Geometry Related PDB entries

P16

Summary

Name:	6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE
Synonyms:	PD166326
Formula:	C21 H16 Cl2 N4 O2
Formal charge:	0
Formula weight:	427.283 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc4cccc(Cl)c4C3=Cc1c(nc(nc1)Nc2cc(ccc2)CO)N(C3=O)C
SMILES_CANONICAL	CACTVS	3.341	CN1C(=O)C(=Cc2cnc(Nc3cccc(CO)c3)nc12)c4c(Cl)cccc4Cl
SMILES	CACTVS	3.341	CN1C(=O)C(=Cc2cnc(Nc3cccc(CO)c3)nc12)c4c(Cl)cccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1c2c(cnc(n2)Nc3cccc(c3)CO)C=C(C1=O)c4c(cccc4Cl)Cl
SMILES	OpenEye OEToolkits	1.5.0	CN1c2c(cnc(n2)Nc3cccc(c3)CO)C=C(C1=O)c4c(cccc4Cl)Cl
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	ZIQFYVPVJZEOFS-UHFFFAOYSA-N

222036

PDB entries from 2024-07-03

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