BioLiP

PDB

BioLiP

PDB CCD ID:

71T

Number of entries in BioLiP:

Chemical formula:

C23 H22 N2 O4 S2

InChI:

InChI=1S/C23H22N2O4S2/c1-29-18-8-6-17(7-9-18)24-10-12-25(13-11-24)23(26)20-14-16-15-31(27,28)21-5-3-2-4-19(21)22(16)30-20/h2-9,14H,10-13,15H2,1H3

InChIKey:

YVIJPELUPZUEJX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)N2CCN(CC2)C(=O)c3sc4c(C[S](=O)(=O)c5ccccc45)c3
OpenEye OEToolkits 2.0.5	COc1ccc(cc1)N2CCN(CC2)C(=O)c3cc4c(s3)-c5ccccc5S(=O)(=O)C4
ACDLabs 12.01	c5c(N1CCN(CC1)C(c4sc2c(CS(c3c2cccc3)(=O)=O)c4)=O)ccc(OC)c5

Name:

2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5lambda~6~-thieno[3,2-c][1]benzothiopyran-5,5(4H)-dione

ChEMBL:

CHEMBL1509398

ZINC:

ZINC000009407519

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).