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Summary Geometry Related PDB entries

W4Q

Summary

Name:	1-(2-chloranyl-3,5-dimethoxy-phenyl)-2-(4-fluorophenyl)-3-methyl-6-phenyl-pyridin-4-one
Synonyms:	IKP104
Formula:	C26 H21 Cl F N O3
Formal charge:	0
Formula weight:	449.901 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-(2-chloranyl-3,5-dimethoxy-phenyl)-2-(4-fluorophenyl)-3-methyl-6-phenyl-pyridin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H21ClFNO3/c1-16-23(30)15-21(17-7-5-4-6-8-17)29(26(16)18-9-11-19(28)12-10-18)22-13-20(31-2)14-24(32-3)25(22)27/h4-15H,1-3H3
InChIKey	InChI	1.06	MYSNSNGSKLLDBP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(OC)c(Cl)c(c1)N2C(=CC(=O)C(=C2c3ccc(F)cc3)C)c4ccccc4
SMILES	CACTVS	3.385	COc1cc(OC)c(Cl)c(c1)N2C(=CC(=O)C(=C2c3ccc(F)cc3)C)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(N(C(=CC1=O)c2ccccc2)c3cc(cc(c3Cl)OC)OC)c4ccc(cc4)F
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(N(C(=CC1=O)c2ccccc2)c3cc(cc(c3Cl)OC)OC)c4ccc(cc4)F

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