SEQ2FUN

BioLiP

PDB CCD ID: Q01
Number of entries in BioLiP: 6
Chemical formula: C30 H36 N4 O5 S2
InChI: InChI=1S/C30H36N4O5S2/c1-30(2,3)22-9-11-24(12-10-22)33-16-18-34(19-17-33)41(38,39)32-27-14-13-25(21-26(27)29(36)37)40-20-15-28(35)31-23-7-5-4-6-8-23/h4-14,21,32H,15-20H2,1-3H3,(H,31,35)(H,36,37)
InChIKey: STJXGZZMVAELRV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)N2CCN(CC2)S(=O)(=O)Nc3ccc(cc3C(=O)O)SCCC(=O)Nc4ccccc4
CACTVS 3.385CC(C)(C)c1ccc(cc1)N2CCN(CC2)[S](=O)(=O)Nc3ccc(SCCC(=O)Nc4ccccc4)cc3C(O)=O
ACDLabs 12.01c1(ccccc1)NC(CCSc4cc(C(O)=O)c(NS(=O)(=O)N3CCN(c2ccc(C(C)(C)C)cc2)CC3)cc4)=O
Name:2-({[4-(4-tert-butylphenyl)piperazin-1-yl]sulfonyl}amino)-5-{[3-oxo-3-(phenylamino)propyl]sulfanyl}benzoic acid
ChEMBL: CHEMBL4525910
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).