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BioLiP

PDB CCD ID: BUF
Number of entries in BioLiP: 8
Chemical formula: C24 H34 O4
InChI: InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
InChIKey: QEEBRPGZBVVINN-BMPKRDENSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=COC(=O)C=C5
CACTVS 3.385C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=COC(=O)C=C5
ACDLabs 12.01O=C1OC=C(C=C1)C4C3(C)CCC2C5(C)CCC(O)CC5CCC2C3(O)CC4
OpenEye OEToolkits 1.7.6CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O
OpenEye OEToolkits 1.7.6C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O
Name:bufalin
ChEMBL: CHEMBL399680
ZINC: ZINC000004215121
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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