BioLiP

PDB

BioLiP

PDB CCD ID:

2OI

Number of entries in BioLiP:

Chemical formula:

C19 H17 Cl N2 O2

InChI:

InChI=1S/C19H17ClN2O2/c1-24-16-7-6-14-17-13(8-9-21-19(14)23)15(22-18(16)17)10-11-2-4-12(20)5-3-11/h2-7,22H,8-10H2,1H3,(H,21,23)

InChIKey:

BBDGBXJCUOGYNT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc2c3c1[nH]c(c3CCNC2=O)Cc4ccc(cc4)Cl
CACTVS 3.385	COc1ccc2C(=O)NCCc3c(Cc4ccc(Cl)cc4)[nH]c1c23

Name:

2-[(4-chlorophenyl)methyl]-5-methoxy-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

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).