BioLiP

PDB

BioLiP

PDB CCD ID:

8EM

Number of entries in BioLiP:

Chemical formula:

C37 H31 N7 O3

InChI:

InChI=1S/C37H31N7O3/c1-2-9-34-38-33-20-19-28(43(24-29-12-8-21-47-29)36(45)27-10-4-3-5-11-27)22-32(33)37(46)44(34)23-25-15-17-26(18-16-25)30-13-6-7-14-31(30)35-39-41-42-40-35/h3-8,10-22H,2,9,23-24H2,1H3,(H,39,40,41,42)

InChIKey:

SYDVEZUPFQXMSM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6ccco6)C(=O)c7ccccc7
ACDLabs 12.01	N4(Cc1ccc(cc1)c2c(cccc2)c3nnnn3)C(=Nc5ccc(cc5C4=O)N(C(c6ccccc6)=O)Cc7occc7)CCC
CACTVS 3.385	CCCC1=Nc2ccc(cc2C(=O)N1Cc3ccc(cc3)c4ccccc4c5n[nH]nn5)N(Cc6occc6)C(=O)c7ccccc7

Name:

N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide

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).