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BioLiP

PDB CCD ID: DZT
Number of entries in BioLiP: 1
Chemical formula: C30 H46 O3
InChI: InChI=1S/C30H46O3/c1-5-6-7-10-15-25(17-18-26-21-28(31)22-29(32)23(26)2)27-16-12-14-24(20-27)13-9-8-11-19-30(3,4)33/h12,14,16-18,20,28-29,31-33H,2,5-11,13,15,19,21-22H2,1,3-4H3/b25-17+,26-18-/t28-,29+/m1/s1
InChIKey: ISCBFPXNVUJFJI-HSDCXWRNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2
OpenEye OEToolkits 2.0.6CCCCCCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCCCCC(C)(C)O
OpenEye OEToolkits 2.0.6CCCCCC/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2cccc(c2)CCCCCC(C)(C)O
CACTVS 3.385CCCCCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2
Name:(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]non-2-enylidene]cyclohexane-1,3-diol
ChEMBL: CHEMBL4203540
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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