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Summary Geometry Related PDB entries

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Summary

Name:	4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL
Formula:	C23 H27 Cl F N O S2
Formal charge:	0
Formula weight:	452.048 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-(4-chlorophenyl)-1-{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl}piperidin-4-ol
OpenEye OEToolkits	1.5.0	4-(4-chlorophenyl)-1-[3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl]piperidin-4-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)C2(O)CCN(CC2)CCCC3(SCCS3)c4ccc(F)cc4
SMILES_CANONICAL	CACTVS	3.341	OC1(CCN(CCCC2(SCCS2)c3ccc(F)cc3)CC1)c4ccc(Cl)cc4
SMILES	CACTVS	3.341	OC1(CCN(CCCC2(SCCS2)c3ccc(F)cc3)CC1)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1C2(SCCS2)CCCN3CCC(CC3)(c4ccc(cc4)Cl)O)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C2(SCCS2)CCCN3CCC(CC3)(c4ccc(cc4)Cl)O)F
InChI	InChI	1.03	InChI=1S/C23H27ClFNOS2/c24-20-6-2-18(3-7-20)22(27)11-14-26(15-12-22)13-1-10-23(28-16-17-29-23)19-4-8-21(25)9-5-19/h2-9,27H,1,10-17H2
InChIKey	InChI	1.03	KVDKNVPAAQKHKD-UHFFFAOYSA-N

222624

数据于2024-07-17公开中

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