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BioLiP

PDB CCD ID: D9N
Number of entries in BioLiP: 2
Chemical formula: C28 H26 N2 O6 S2
InChI: InChI=1S/C28H26N2O6S2/c1-3-38(33,34)23-12-8-19(9-13-23)15-25(31)30-26-16-22(18-37-26)24-5-4-14-29-27(24)36-17-20-6-10-21(11-7-20)28(32)35-2/h4-14,16,18H,3,15,17H2,1-2H3,(H,30,31)
InChIKey: QOZJVJXEWQEQGR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4ccc(cc4)C(=O)OC
CACTVS 3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2scc(c2)c3cccnc3OCc4ccc(cc4)C(=O)OC)cc1
Name:methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate
ChEMBL: CHEMBL4168454
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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