BioLiP

PDB

BioLiP

PDB CCD ID:

751

Number of entries in BioLiP:

Chemical formula:

C28 H28 N4 O4 S

InChI:

InChI=1S/C28H28N4O4S/c1-35-24-10-6-21(7-11-24)23-4-3-5-26(20-23)37(33,34)32-18-16-31(17-19-32)28-27(29-14-15-30-28)22-8-12-25(36-2)13-9-22/h3-15,20H,16-19H2,1-2H3

InChIKey:

IQVDMFYVPSHFEP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1)c2cccc(c2)[S](=O)(=O)N3CCN(CC3)c4nccnc4c5ccc(OC)cc5
ACDLabs 12.01	O=S(=O)(c2cc(c1ccc(OC)cc1)ccc2)N5CCN(c3nccnc3c4ccc(OC)cc4)CC5
OpenEye OEToolkits 1.9.2	COc1ccc(cc1)c2cccc(c2)S(=O)(=O)N3CCN(CC3)c4c(nccn4)c5ccc(cc5)OC

Name:

2-{4-[(4'-METHOXYBIPHENYL-3-YL)SULFONYL]PIPERAZIN-1-YL}-3-(4-METHOXYPHENYL)PYRAZINE

ChEMBL:

CHEMBL2152124

ZINC:

ZINC000095574691

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).