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BioLiP

PDB CCD ID: 17N
Number of entries in BioLiP: 3
Chemical formula: C18 H12 O7
InChI: InChI=1S/C18H12O7/c1-23-12-4-2-3-8-9(12)5-10(17(19)20)14-11(18(21)22)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)(H,21,22)
InChIKey: KTEBZKXXNMHJFH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1cccc2c1cc(C(O)=O)c3c(cc4OCOc4c23)C(O)=O
ACDLabs 12.01O=C(O)c3c1c(cc4c(c1c2OCOc2c3)cccc4OC)C(=O)O
OpenEye OEToolkits 1.7.0COc1cccc2c1cc(c3c2c4c(cc3C(=O)O)OCO4)C(=O)O
Name:8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid
ChEMBL: CHEMBL1087295
ZINC: ZINC000049049007
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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