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Summary Geometry Related PDB entries

UTD

Summary

Name:	4-(4-cyclohexyl-3,4-dihydro-2~{H}-pyridin-1-yl)-1-(4-$l^{2}-fluoranylcyclohexa-1,3,5-trien-1-yl)butan-1-one
Formula:	C21 H21 Cl F N O
Formal charge:	0
Formula weight:	357.849 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-(4-fluorophenyl)butan-1-one
OpenEye OEToolkits	2.0.7	4-[4-(4-chlorophenyl)-3,6-dihydro-2~{H}-pyridin-1-yl]-1-(4-fluorophenyl)butan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc3ccc(C(=O)CCCN1CC=C(CC1)c2ccc(cc2)Cl)cc3
InChI	InChI	1.03	InChI=1S/C21H21ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-11H,1-2,12-15H2
InChIKey	InChI	1.03	ZNOLNAPJKOYTHY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2=CCN(CC2)CCCC(=O)c3ccc(cc3)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2=CCN(CC2)CCCC(=O)c3ccc(cc3)F)Cl

223790

건을2024-08-14부터공개중

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