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BioLiP

PDB CCD ID: 2US
Number of entries in BioLiP: 1
Chemical formula: C16 H11 N O5
InChI: InChI=1S/C16H11NO5/c17-16(21)11-3-1-2-10-14(20)13(22-15(10)11)6-8-4-5-9(18)7-12(8)19/h1-7,18-19H,(H2,17,21)/b13-6-
InChIKey: IANCBPDHSPOPRZ-MLPAPPSSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)c1cccc2C(=O)\C(Oc12)=C\c3ccc(O)cc3O
OpenEye OEToolkits 1.7.6c1cc2c(c(c1)C(=O)N)OC(=Cc3ccc(cc3O)O)C2=O
CACTVS 3.385NC(=O)c1cccc2C(=O)C(Oc12)=Cc3ccc(O)cc3O
ACDLabs 12.01O=C(c3cccc1c3O/C(C1=O)=C\c2ccc(O)cc2O)N
OpenEye OEToolkits 1.7.6c1cc2c(c(c1)C(=O)N)O/C(=C\c3ccc(cc3O)O)/C2=O
Name:(2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
ChEMBL: CHEMBL3290477
ZINC: ZINC000098208298
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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