BioLiP

PDB

BioLiP

PDB CCD ID:

1XO

Number of entries in BioLiP:

Chemical formula:

C23 H21 N3 O2 S

InChI:

InChI=1S/C23H21N3O2S/c27-22(13-12-17-7-2-1-3-8-17)26(15-18-9-6-14-29-18)16-21-24-20-11-5-4-10-19(20)23(28)25-21/h1-11,14H,12-13,15-16H2,(H,24,25,28)

InChIKey:

SKYFUELJMZKOQQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CCC(=O)N(Cc2cccs2)CC3=Nc4ccccc4C(=O)N3
CACTVS 3.385	O=C(CCc1ccccc1)N(CC2=Nc3ccccc3C(=O)N2)Cc4sccc4
ACDLabs 12.01	O=C1c4ccccc4N=C(N1)CN(C(=O)CCc2ccccc2)Cc3sccc3

Name:

N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide

ChEMBL:

CHEMBL2419711

ZINC:

ZINC000006813882

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).