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Summary Geometry Related PDB entries

KI1

Summary

Name:	1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one
Formula:	C15 H17 Cl F3 N O2 S
Formal charge:	0
Formula weight:	367.814 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one
OpenEye OEToolkits	1.7.6	1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-sulfanyl-propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N2CCC(O)(c1ccc(Cl)c(c1)C(F)(F)F)CC2)CCS
InChI	InChI	1.03	InChI=1S/C15H17ClF3NO2S/c16-12-2-1-10(9-11(12)15(17,18)19)14(22)4-6-20(7-5-14)13(21)3-8-23/h1-2,9,22-23H,3-8H2
InChIKey	InChI	1.03	STKPEUISNQZVRV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	OC1(CCN(CC1)C(=O)CCS)c2ccc(Cl)c(c2)C(F)(F)F
SMILES	CACTVS	3.370	OC1(CCN(CC1)C(=O)CCS)c2ccc(Cl)c(c2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(cc1C2(CCN(CC2)C(=O)CCS)O)C(F)(F)F)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1C2(CCN(CC2)C(=O)CCS)O)C(F)(F)F)Cl

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