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BioLiP

PDB CCD ID: JHH
Number of entries in BioLiP: 2
Chemical formula: C24 H34 O5
InChI: InChI=1S/C24H34O5/c1-9-7-13-17(21(26)11(3)20(13)25)16-12(9)8-14-18(16)19-22-10(2)15(28-23(19)27)5-6-24(14,4)29-22/h7,10-22,25-26H,5-6,8H2,1-4H3/t10-,11+,12+,13-,14-,15+,16+,17+,18-,19-,20+,21-,22-,24+/m1/s1
InChIKey: ABHXDOVMRGJWAK-HQNRQHHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H]2CC[C@]3([C@@H]4C[C@@H]5[C@H]([C@@H]4[C@H]([C@@H]1O3)C(=O)O2)[C@@H]6[C@@H](C=C5C)[C@H]([C@@H]([C@H]6O)C)O)C
CACTVS 3.385C[CH]1[CH](O)[CH]2C=C(C)[CH]3C[CH]4[CH]([CH]3[CH]2[CH]1O)[CH]5[CH]6O[C]4(C)CC[CH](OC5=O)[CH]6C
OpenEye OEToolkits 2.0.7CC1C2CCC3(C4CC5C(C4C(C1O3)C(=O)O2)C6C(C=C5C)C(C(C6O)C)O)C
CACTVS 3.385C[C@H]1[C@H](O)[C@@H]2C=C(C)[C@@H]3C[C@@H]4[C@H]([C@@H]3[C@H]2[C@@H]1O)[C@@H]5[C@@H]6O[C@@]4(C)CC[C@H](OC5=O)[C@H]6C
Name:Cyclostreptin
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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