BioLiP

PDB

BioLiP

PDB CCD ID:

A1BXP

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O2

InChI:

InChI=1S/C16H19N3O2/c1-9-5-11(8-20)13-3-2-4-14(15(13)18-9)19-16(21)10-6-12(17)7-10/h2-5,10,12,20H,6-8,17H2,1H3,(H,19,21)/t10-,12-

InChIKey:

PWESDAOWBFUXFF-UMSPYCQHSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	NC1CC(C1)C(=O)Nc1cccc2c(cc(C)nc12)CO
CACTVS 3.385	Cc1cc(CO)c2cccc(NC(=O)[CH]3C[CH](N)C3)c2n1
OpenEye OEToolkits 3.1.0.0	Cc1cc(c2cccc(c2n1)NC(=O)C3CC(C3)N)CO
CACTVS 3.385	Cc1cc(CO)c2cccc(NC(=O)[C@H]3C[C@H](N)C3)c2n1

Name:

(1s,3s)-3-amino-N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]cyclobutane-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).