BioLiP

PDB

BioLiP

PDB CCD ID:

WK2

Number of entries in BioLiP:

Chemical formula:

C20 H21 N3 O

InChI:

InChI=1S/C20H21N3O/c1-13-9-20(21)22-18-11-15(3-5-17(13)18)14-4-6-19-16(10-14)12-23(2)7-8-24-19/h3-6,9-11H,7-8,12H2,1-2H3,(H2,21,22)

InChIKey:

KQYBEJZTISOXTM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCOc2ccc(cc2C1)c3ccc4c(C)cc(N)nc4c3
OpenEye OEToolkits 2.0.7	Cc1cc(nc2c1ccc(c2)c3ccc4c(c3)CN(CCO4)C)N
ACDLabs 12.01	Nc1nc2cc(ccc2c(C)c1)c1ccc2OCCN(C)Cc2c1

Name:

(7M)-4-methyl-7-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinolin-2-amine

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).