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Summary Geometry Related PDB entries

358

Summary

Name:	1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7-PIPERIDIN-4-YL-3,4-DIHYDROQUINOLIN-2(1H)-ONE
Formula:	C26 H22 Cl2 F2 N2 O
Formal charge:	0
Formula weight:	487.368 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-yl-3,4-dihydroquinolin-2(1H)-one
OpenEye OEToolkits	1.5.0	1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-piperidin-4-yl-3,4-dihydroquinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(c(F)c1)c2cc(cc3c2CCC(=O)N3c4c(Cl)cccc4Cl)C5CCNCC5
SMILES_CANONICAL	CACTVS	3.341	Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)CCc23)c4c(Cl)cccc4Cl)C5CCNCC5
SMILES	CACTVS	3.341	Fc1ccc(c(F)c1)c2cc(cc3N(C(=O)CCc23)c4c(Cl)cccc4Cl)C5CCNCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)Cl)N2c3cc(cc(c3CCC2=O)c4ccc(cc4F)F)C5CCNCC5)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)Cl)N2c3cc(cc(c3CCC2=O)c4ccc(cc4F)F)C5CCNCC5)Cl
InChI	InChI	1.03	InChI=1S/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2
InChIKey	InChI	1.03	VXIYTVJEIXMAQF-UHFFFAOYSA-N

222415

건을2024-07-10부터공개중

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