BioLiP

PDB

BioLiP

PDB CCD ID:

R30

Number of entries in BioLiP:

Chemical formula:

C22 H21 N5 O2 S

InChI:

InChI=1S/C22H21N5O2S/c1-2-21(28)23-17-7-9-18(10-8-17)26(13-16-11-12-30-15-16)22(29)14-27-20-6-4-3-5-19(20)24-25-27/h3-12,15H,2,13-14H2,1H3,(H,23,28)

InChIKey:

TWIVXCFEBRGEKY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
ACDLabs 12.01	O=C(N(c1ccc(NC(CC)=O)cc1)Cc2cscc2)Cn3nnc4c3cccc4
OpenEye OEToolkits 1.9.2	CCC(=O)Nc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3

Name:

N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide

ChEMBL:

CHEMBL2442067

ZINC:

ZINC000096940083

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).