BioLiP

PDB

BioLiP

PDB CCD ID:

A1BXO

Number of entries in BioLiP:

Chemical formula:

C18 H23 N3 O2

InChI:

InChI=1S/C18H23N3O2/c1-11-9-13(10-22)15-3-2-4-16(17(15)20-11)21-18(23)12-5-7-14(19)8-6-12/h2-4,9,12,14,22H,5-8,10,19H2,1H3,(H,21,23)/t12-,14?

InChIKey:

FESPEQJYTGMRLU-WHWAJLOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(CO)c2cccc(NC(=O)[C@@H]3CC[C@H](N)CC3)c2n1
CACTVS 3.385	Cc1cc(CO)c2cccc(NC(=O)[CH]3CC[CH](N)CC3)c2n1
OpenEye OEToolkits 3.1.0.0	Cc1cc(c2cccc(c2n1)NC(=O)C3CCC(CC3)N)CO
ACDLabs 14.52	NC1CCC(CC1)C(=O)Nc1cccc2c(cc(C)nc12)CO

Name:

(1r,4r)-4-amino-N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]cyclohexane-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).