BioLiP

PDB

BioLiP

PDB CCD ID:

A1AHJ

Number of entries in BioLiP:

Chemical formula:

C19 H26 Cl2 N2 O

InChI:

InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15-,16-,17+

InChIKey:

GSJIGYLGKSBYBC-OSYLJGHBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)CCN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1
ACDLabs 12.01	Clc1cc(cc(Cl)c1)C(=O)NCC1C2CN(CCC(C)(C)C)CC21
OpenEye OEToolkits 2.0.7	CC(C)(C)CCN1CC2C(C1)C2CNC(=O)c3cc(cc(c3)Cl)Cl
OpenEye OEToolkits 2.0.7	CC(C)(C)CCN1C[C@@H]2[C@H](C1)C2CNC(=O)c3cc(cc(c3)Cl)Cl
CACTVS 3.385	CC(C)(C)CCN1C[CH]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[CH]2C1

Name:

3,5-dichloro-N-{[(1R,5S,6r)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-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).