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BioLiP

PDB CCD ID: W9C
Number of entries in BioLiP: 0
Chemical formula: C27 H41 O8
InChI: InChI=1S/C27H42O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h11,13-23,29-30H,6-10,12H2,1-5H3,(H,31,32)/p-1/t14-,15-,16+,17-,18-,19+,20+,21+,22-,23+,25+,26+,27+/m1/s1
InChIKey: DIBGPTPYRVEPSP-LFCZXAENSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCC2C1CC3(C4CC(C3(C2(C4)C=O)C(=O)[O-])C(C)C)COC5C(C(C(C(O5)C)OC)O)O
OpenEye OEToolkits 2.0.7C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@H]4C[C@H]([C@@]3([C@@]2(C4)C=O)C(=O)[O-])C(C)C)CO[C@@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O
CACTVS 3.385CO[CH]1[CH](C)O[CH](OC[C]23C[CH]4[CH](C)CC[CH]4[C]5(C[CH]2C[CH](C(C)C)[C]35C([O-])=O)C=O)[CH](O)[CH]1O
CACTVS 3.385CO[C@@H]1[C@@H](C)O[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@]5(C[C@@H]2C[C@@H](C(C)C)[C@@]35C([O-])=O)C=O)[C@@H](O)[C@@H]1O
ACDLabs 12.01CC(C)C1CC2CC3(C=O)C4CCC(C)C4CC2(COC2OC(C)C(OC)C(O)C2O)C13C([O-])=O
Name:(1S,3S,3aR,4S,4aR,7R,7aR,8aS)-8a-{[(6-deoxy-4-O-methyl-alpha-D-altropyranosyl)oxy]methyl}-4-formyl-7-methyl-3-(propan-2-yl)decahydro-1,4-methano-s-indacene-3a(1H)-carboxylate
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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