BioLiP

PDB

BioLiP

PDB CCD ID:

A1AHI

Number of entries in BioLiP:

Chemical formula:

C21 H29 Cl2 F N2 O2

InChI:

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:

DKNDOKIVCXTFHJ-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)C[C@H](CCO1)CN2CCC(F)(CC2)CNC(=O)c3cc(Cl)cc(Cl)c3
OpenEye OEToolkits 2.0.7	CC1(CC(CCO1)CN2CCC(CC2)(CNC(=O)c3cc(cc(c3)Cl)Cl)F)C
ACDLabs 12.01	Clc1cc(cc(Cl)c1)C(=O)NCC1(F)CCN(CC1)CC1CC(C)(C)OCC1
CACTVS 3.385	CC1(C)C[CH](CCO1)CN2CCC(F)(CC2)CNC(=O)c3cc(Cl)cc(Cl)c3
OpenEye OEToolkits 2.0.7	CC1(C[C@H](CCO1)CN2CCC(CC2)(CNC(=O)c3cc(cc(c3)Cl)Cl)F)C

Name:

3,5-dichloro-N-[(1-{[(4S)-2,2-dimethyloxan-4-yl]methyl}-4-fluoropiperidin-4-yl)methyl]benzamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).