BioLiP

PDB

BioLiP

PDB CCD ID:

20Y

Number of entries in BioLiP:

Chemical formula:

C19 H17 N3 O2 S

InChI:

InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)

InChIKey:

ABZSPJVXTTUFAA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1ccc(cc1)C(=O)Nc2c(N)ccc(c2)c3sccc3)C
CACTVS 3.385	CC(=O)Nc1ccc(cc1)C(=O)Nc2cc(ccc2N)c3sccc3
OpenEye OEToolkits 1.7.6	CC(=O)Nc1ccc(cc1)C(=O)Nc2cc(ccc2N)c3cccs3

Name:

4-(acetylamino)-N-[2-amino-5-(thiophen-2-yl)phenyl]benzamide

ChEMBL:

CHEMBL235842

ZINC:

ZINC000014970815

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).