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BioLiP

PDB CCD ID: 527
Number of entries in BioLiP: 2
Chemical formula: C25 H25 Br N2 O7 S2
InChI: InChI=1S/C25H25BrN2O7S2/c26-21-22(35-14-20(29)30)24(25(31)32)36-23(21)17-7-4-8-19(13-17)27-18-9-11-28(12-10-18)37(33,34)15-16-5-2-1-3-6-16/h1-8,13,18,27H,9-12,14-15H2,(H,29,30)(H,31,32)
InChIKey: FEPAAIQAIYOLJA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3cccc(c3)c4c(c(c(s4)C(=O)O)OCC(=O)O)Br
CACTVS 3.341OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NC3CCN(CC3)[S](=O)(=O)Cc4ccccc4)c2
ACDLabs 10.04O=S(=O)(N3CCC(Nc1cccc(c1)c2sc(c(OCC(=O)O)c2Br)C(=O)O)CC3)Cc4ccccc4
Name:5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
ChEMBL: CHEMBL541214
ZINC: ZINC000014210715
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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