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BioLiP

PDB CCD ID: 1FM
Number of entries in BioLiP: 3
Chemical formula: C19 H22 O7
InChI: InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1
InChIKey: NEQZWEXWOFPKOT-BYRRXHGESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1OC(CC=CC(=O)C(O)C(O)CC=Cc2cc(OC)cc(O)c12)C
OpenEye OEToolkits 1.7.6CC1CC=CC(=O)C(C(CC=Cc2cc(cc(c2C(=O)O1)O)OC)O)O
CACTVS 3.370COc1cc(O)c2C(=O)O[CH](C)CC=CC(=O)[CH](O)[CH](O)CC=Cc2c1
CACTVS 3.370COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1
OpenEye OEToolkits 1.7.6C[C@H]1C/C=C\C(=O)[C@H]([C@H](C/C=C/c2cc(cc(c2C(=O)O1)O)OC)O)O
Name:(3S,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,9,10-tetrahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione;
(5Z)-7-Oxozeaenol
ChEMBL: CHEMBL1077979
ZINC: ZINC000014852066
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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