BioLiP

PDB

BioLiP

PDB CCD ID:

NSW

Number of entries in BioLiP:

Chemical formula:

C25 H21 N4 O3

InChI:

InChI=1S/C25H20N4O3/c30-20-10-6-18(7-11-20)15-29-25(32)28-16-23(19-8-12-21(31)13-9-19)26-22(24(28)27-29)14-17-4-2-1-3-5-17/h1-13,16,30-31H,14-15H2/p+1

InChIKey:

FAFQJYQLYIUGAT-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc(CN2Nc3c(Cc4ccccc4)nc(c[n+]3C2=O)c5ccc(O)cc5)cc1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)Cc2c3[n+](cc(n2)c4ccc(cc4)O)C(=O)N(N3)Cc5ccc(cc5)O

Name:

3-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-5-(phenylmethyl)-1$l^{4},4,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4-trien-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).