BioLiP

PDB

BioLiP

PDB CCD ID:

NT6

Number of entries in BioLiP:

Chemical formula:

C16 H18 Cl2 N2 O

InChI:

InChI=1S/C16H18Cl2N2O/c17-12-4-14(19-8-13(12)18)20-15(21)16-5-9-1-10(6-16)3-11(2-9)7-16/h4,8-11H,1-3,5-7H2,(H,19,20,21)/t9-,10+,11-,16-

InChIKey:

RBBBMHRIAFVEFR-XMEMTASGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cnc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1Cl
OpenEye OEToolkits 2.0.7	c1c(c(cnc1NC(=O)C23CC4CC(C2)CC(C4)C3)Cl)Cl
ACDLabs 12.01	O=C(Nc1cc(Cl)c(Cl)cn1)C12CC3CC(CC(C3)C1)C2

Name:

(3s,5s,7s)-N-(4,5-dichloropyridin-2-yl)adamantane-1-carboxamide

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).