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BioLiP

PDB CCD ID: U99
Number of entries in BioLiP: 2
Chemical formula: C23 H30 O8
InChI: InChI=1S/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
InChIKey: KFVUSZPWUZBAPF-AGQYDFLVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)OCOC)C)c4ccoc4
CACTVS 3.385COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c4cocc4
OpenEye OEToolkits 2.0.7C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]1C(=O)[C@H](C[C@H]2C(=O)OC)OCOC)C)c4ccoc4
ACDLabs 12.01O=C(OC)C1CC(OCOC)C(=O)C2C1(C)CCC1C(=O)OC(CC21C)c1ccoc1
CACTVS 3.385COCO[CH]1C[CH](C(=O)OC)[C]2(C)CC[CH]3C(=O)O[CH](C[C]3(C)[CH]2C1=O)c4cocc4
Name:methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-(methoxymethoxy)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-naphtho[2,1-c]pyran-7-carboxylate
ChEMBL: CHEMBL258098
ZINC: ZINC000028120490
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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