BioLiP

PDB

BioLiP

PDB CCD ID:

A1BUH

Number of entries in BioLiP:

Chemical formula:

C18 H18 F N3 O

InChI:

InChI=1S/C18H18FN3O/c1-10-6-18(21)22-16-9-14(15(19)8-13(10)16)12-3-2-11(4-5-20)7-17(12)23/h2-3,6-9,23H,4-5,20H2,1H3,(H2,21,22)

InChIKey:

VJYLZSYPPRLAQO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc(nc2c1cc(c(c2)c3ccc(cc3O)CCN)F)N
CACTVS 3.385	Cc1cc(N)nc2cc(c(F)cc12)c3ccc(CCN)cc3O
ACDLabs 14.52	NCCc1ccc(c2cc3nc(N)cc(C)c3cc2F)c(O)c1

Name:

(2M)-5-(2-aminoethyl)-2-(2-amino-6-fluoro-4-methylquinolin-7-yl)phenol

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).