BioLiP

PDB

BioLiP

PDB CCD ID:

IXZ

Number of entries in BioLiP:

Chemical formula:

C27 H25 N3 O2 S

InChI:

InChI=1S/C27H25N3O2S/c31-24(18-28-16-20-10-4-1-5-11-20)30-27-25(23(19-33-27)22-14-8-3-9-15-22)26(32)29-17-21-12-6-2-7-13-21/h1-15,19,28H,16-18H2,(H,29,32)(H,30,31)

InChIKey:

FATCVHYQVCDDIO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(CNCc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4
ACDLabs 12.01	O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CNCc4ccccc4
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CNCC(=O)Nc2c(c(cs2)c3ccccc3)C(=O)NCc4ccccc4

Name:

N-benzyl-2-[(N-benzylglycyl)amino]-4-phenylthiophene-3-carboxamide

ZINC:

ZINC000263620402

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).