BioLiP

PDB

BioLiP

PDB CCD ID:

626

Number of entries in BioLiP:

Chemical formula:

C23 H24 N6 O2 S

InChI:

InChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)

InChIKey:

TYYNSDQVFIOSFH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4cn(cc34)C(=O)Cc5sccc5
ACDLabs 10.04	O=C(n4cc3nnc(NC(=O)c2ccc(N1CCN(C)CC1)cc2)c3c4)Cc5sccc5
OpenEye OEToolkits 1.5.0	CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4cn(cc4[nH]n3)C(=O)Cc5cccs5

Name:

4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE

DrugBank:

DB07186

ZINC:

ZINC000016052328

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).