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BioLiP

PDB CCD ID: J25
Number of entries in BioLiP: 4
Chemical formula: C19 H22 N2 O5 S2
InChI: InChI=1S/C19H22N2O5S2/c1-3-25-18(23)16-13-7-8-21(19(24)26-4-2)11-14(13)28-17(16)20-15(22)10-12-6-5-9-27-12/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,20,22)
InChIKey: ZDMGIZFQKKDWAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCOC(=O)c1c2c(sc1NC(=O)Cc3cccs3)CN(CC2)C(=O)OCC
ACDLabs 12.01O=C(OCC)N2Cc1sc(c(c1CC2)C(=O)OCC)NC(=O)Cc3sccc3
CACTVS 3.370CCOC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OCC
Name:diethyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
ChEMBL: CHEMBL1922946
ZINC: ZINC000022673120
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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