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BioLiP

PDB CCD ID: HZ3
Number of entries in BioLiP: 2
Chemical formula: C22 H18 O7
InChI: InChI=1S/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3/t19-,20+
InChIKey: CRLQCBACIMUGDZ-BGYRXZFFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)C1=C([CH]2O[CH]1C(=C2c3ccc(O)cc3)c4ccc(O)cc4)C(=O)OC
CACTVS 3.341COC(=O)C1=C([C@H]2O[C@@H]1C(=C2c3ccc(O)cc3)c4ccc(O)cc4)C(=O)OC
OpenEye OEToolkits 1.5.0COC(=O)C1=C([C@@H]2C(=C([C@H]1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OC
OpenEye OEToolkits 1.5.0COC(=O)C1=C(C2C(=C(C1O2)c3ccc(cc3)O)c4ccc(cc4)O)C(=O)OC
ACDLabs 10.04O=C(OC)C4=C(C(=O)OC)C2OC4C(=C2c1ccc(O)cc1)c3ccc(O)cc3
Name:dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
ChEMBL: CHEMBL1213270
DrugBank: DB07932
ZINC: ZINC000016052474
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)(download the PDF file).
  • 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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