BioLiP

PDB

BioLiP

PDB CCD ID:

6KC

Number of entries in BioLiP:

Chemical formula:

C25 H23 N5 O3 S

InChI:

InChI=1S/C25H23N5O3S/c1-29-9-11-30(12-10-29)25(33)17-7-8-20(18(13-17)16-5-3-2-4-6-16)28-23(31)19-14-34-22-21(19)26-15-27-24(22)32/h2-8,13-15H,9-12H2,1H3,(H,28,31)(H,26,27,32)

InChIKey:

USMAPSJMQVFIAW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c15c(scc1C(=O)Nc2ccc(cc2c3ccccc3)C(N4CCN(C)CC4)=O)C(=O)NC=N5
CACTVS 3.385	CN1CCN(CC1)C(=O)c2ccc(NC(=O)c3csc4C(=O)NC=Nc34)c(c2)c5ccccc5
OpenEye OEToolkits 2.0.4	CN1CCN(CC1)C(=O)c2ccc(c(c2)c3ccccc3)NC(=O)c4csc5c4N=CNC5=O

Name:

N-[5-(4-methylpiperazine-1-carbonyl)[1,1'-biphenyl]-2-yl]-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide

ChEMBL:

CHEMBL3823127

ZINC:

ZINC000584904861

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).