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BioLiP

PDB CCD ID: HMY
Number of entries in BioLiP: 2
Chemical formula: C19 H22 O8
InChI: InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/t9-,14-,15+,17+,18+/m0/s1
InChIKey: SSNQAUBBJYCSMY-LWQPPDATSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C[C@H]3O[C@@H]3c2c1
OpenEye OEToolkits 1.5.0CC1CC=CC(=O)C(C(CC2C(O2)c3cc(cc(c3C(=O)O1)O)OC)O)O
OpenEye OEToolkits 1.5.0C[C@H]1CC=CC(=O)[C@H]([C@H](C[C@@H]2[C@H](O2)c3cc(cc(c3C(=O)O1)O)OC)O)O
ACDLabs 10.04O=C3C=CCC(OC(=O)c1c(cc(OC)cc1O)C2OC2CC(O)C3O)C
CACTVS 3.341COc1cc(O)c2C(=O)O[CH](C)CC=CC(=O)[CH](O)[CH](O)C[CH]3O[CH]3c2c1
Name:(1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione;
Hypothemycin
ZINC: ZINC000253667891
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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