English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

P17

Summary

Name:	6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE
Synonyms:	PD173955
Formula:	C21 H16 Cl2 N4 O S
Formal charge:	0
Formula weight:	443.349 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits	1.5.0	6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)amino]pyrido[6,5-d]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc4cccc(Cl)c4C3=Cc1c(nc(nc1)Nc2cccc(SC)c2)N(C3=O)C
SMILES_CANONICAL	CACTVS	3.341	CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1
SMILES	CACTVS	3.341	CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1c2c(cnc(n2)Nc3cccc(c3)SC)C=C(C1=O)c4c(cccc4Cl)Cl
SMILES	OpenEye OEToolkits	1.5.0	CN1c2c(cnc(n2)Nc3cccc(c3)SC)C=C(C1=O)c4c(cccc4Cl)Cl
InChI	InChI	1.03	InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
InChIKey	InChI	1.03	VAARYSWULJUGST-UHFFFAOYSA-N

221371

PDB entries from 2024-06-19

PDB statistics

PDBj update info

Contact PDBj

numon