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BioLiP

PDB CCD ID: ZGA
Number of entries in BioLiP: 8
Chemical formula: C35 H46 O14
InChI: InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1
InChIKey: DFKDOZMCHOGOBR-NCSQYGPNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@H]([C@]2(O[C@@H]([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)[C@H]([C@H](C)Cc3ccccc3)OC(=O)C)O
CACTVS 3.370CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)O[C@H](C(O)=O)[C@@](O)(C(O)=O)[C@@]1(O2)C(O)=O
CACTVS 3.370CC[CH](C)C[CH](C)C=CC(=O)O[CH]1[CH](O)[C]2(CCC(=C)[CH](OC(C)=O)[CH](C)Cc3ccccc3)O[CH](C(O)=O)[C](O)(C(O)=O)[C]1(O2)C(O)=O
OpenEye OEToolkits 1.7.2CCC(C)CC(C)C=CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)Cc3ccccc3)OC(=O)C)O
ACDLabs 12.01O=C(O)C1(O)C(OC2(OC1(C(=O)O)C(OC(=O)/C=C/C(C)CC(C)CC)C2O)CCC(=C)\C(OC(=O)C)C(C)Cc3ccccc3)C(=O)O
Name:Zaragozic acid A;
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-eno yl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
ChEMBL: CHEMBL280978
ZINC: ZINC000034803452
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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