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Summary Geometry Related PDB entries

A1AHI

Summary

Name:	3,5-dichloro-N-[(1-{[(4S)-2,2-dimethyloxan-4-yl]methyl}-4-fluoropiperidin-4-yl)methyl]benzamide
Formula:	C21 H29 Cl2 F N2 O2
Formal charge:	0
Formula weight:	431.372 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,5-dichloro-N-[(1-{[(4S)-2,2-dimethyloxan-4-yl]methyl}-4-fluoropiperidin-4-yl)methyl]benzamide
OpenEye OEToolkits	2.0.7	3,5-bis(chloranyl)-~{N}-[[1-[[(4~{S})-2,2-dimethyloxan-4-yl]methyl]-4-fluoranyl-piperidin-4-yl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(Cl)c1)C(=O)NCC1(F)CCN(CC1)CC1CC(C)(C)OCC1
InChI	InChI	1.06	InChI=1S/C21H29Cl2FN2O2/c1-20(2)12-15(3-8-28-20)13-26-6-4-21(24,5-7-26)14-25-19(27)16-9-17(22)11-18(23)10-16/h9-11,15H,3-8,12-14H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKey	InChI	1.06	DKNDOKIVCXTFHJ-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)C[C@H](CCO1)CN2CCC(F)(CC2)CNC(=O)c3cc(Cl)cc(Cl)c3
SMILES	CACTVS	3.385	CC1(C)C[CH](CCO1)CN2CCC(F)(CC2)CNC(=O)c3cc(Cl)cc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(C[C@H](CCO1)CN2CCC(CC2)(CNC(=O)c3cc(cc(c3)Cl)Cl)F)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(CC(CCO1)CN2CCC(CC2)(CNC(=O)c3cc(cc(c3)Cl)Cl)F)C

219869

PDB entries from 2024-05-15

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