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BioLiP Library

PDB CCD ID: DH8
Number of entries in BioLiP: 2
Chemical formula: C27 H34 N2 O8
InChI: InChI=1S/C27H34N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-26,28,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+/m0/s1
InChIKey: XIMVERLQIHPDQE-LIEAMVCMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC=C1C2CC3C4C5(CC(C2C5OC(=O)C)N3C1OC6C(C(C(C(O6)CO)O)O)O)c7ccccc7N4
CACTVS 3.370CC=C1[CH]2C[CH]3[CH]4Nc5ccccc5[C]46C[CH]([CH]2[CH]6OC(C)=O)[N]3[CH]1O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O
CACTVS 3.370C\C=C1/[C@@H]2C[C@H]3[C@H]4Nc5ccccc5[C@]46C[C@@H]([C@H]2[C@H]6OC(C)=O)[N@@]3[C@@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O
ACDLabs 12.01O=C(OC6C7C5C(=C/C)\C(OC1OC(C(O)C(O)C1O)CO)N4C7CC63c2ccccc2NC3C4C5)C
OpenEye OEToolkits 1.7.2C/C=C/1\[C@@H]2C[C@H]3[C@@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5OC(=O)C)[N@]3[C@@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)c7ccccc7N4
Name:(2beta,7beta,16S,17R,19E,21beta)-21-(beta-D-glucopyranosyloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate
ZINC: ZINC000098208799
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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