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BioLiP

PDB CCD ID: 9CW
Number of entries in BioLiP: 1
Chemical formula: C28 H44 O4
InChI: InChI=1S/C28H44O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,18,21-26,29-31H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,25-,26-,28+/m0/s1
InChIKey: DDIWZQGTNVZJGO-CWBZVJFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)C4CCC(O4)C(C)(C)O
CACTVS 3.385C[C@H]([C@@H]1CC[C@H](O1)C(C)(C)O)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C
CACTVS 3.385C[CH]([CH]1CC[CH](O1)C(C)(C)O)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C
OpenEye OEToolkits 2.0.6C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)[C@@H]4CC[C@H](O4)C(C)(C)O
Name:
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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