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BioLiP

PDB CCD ID: JN7
Number of entries in BioLiP: 4
Chemical formula: C22 H24 N2 O5 S2
InChI: InChI=1S/C22H24N2O5S2/c1-2-28-22(27)24-10-9-16-17(13-24)31-20(23-18(25)12-15-8-5-11-30-15)19(16)21(26)29-14-6-3-4-7-14/h2,5,8,11,14H,1,3-4,6-7,9-10,12-13H2,(H,23,25)
InChIKey: RIZICIJVRFSMJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2C=COC(=O)N1CCc2c(sc(c2C(=O)OC3CCCC3)NC(=O)Cc4cccs4)C1
CACTVS 3.370C=COC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OC4CCCC4
ACDLabs 12.01O=C(O\C=C)N2Cc1sc(c(c1CC2)C(=O)OC3CCCC3)NC(=O)Cc4sccc4
Name:3-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
ZINC: ZINC000095920623
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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