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BioLiP

PDB CCD ID: CD0
Number of entries in BioLiP: 0
Chemical formula: C21 H32 O2
InChI: InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h12-13,15,17-18,22-23H,2,5-11H2,1,3-4H3/t15-,17-,18+/m0/s1
InChIKey: CODIXLGYYWMJFS-RYQLBKOJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCc1cc(c(c(c1)O)[C@@H]2C[C@H](CC[C@H]2C(=C)C)C)O
CACTVS 3.385CCCCCc1cc(O)c([CH]2C[CH](C)CC[CH]2C(C)=C)c(O)c1
OpenEye OEToolkits 2.0.6CCCCCc1cc(c(c(c1)O)C2CC(CCC2C(=C)C)C)O
CACTVS 3.385CCCCCc1cc(O)c([C@@H]2C[C@@H](C)CC[C@H]2C(C)=C)c(O)c1
ACDLabs 12.01c1(c(c(O)cc(c1)CCCCC)C2C(CCC(C2)C)/C(C)=C)O
Name:2-[(1R,2R,5S)-5-methyl-2-(prop-1-en-2-yl)cyclohexyl]-5-pentylbenzene-1,3-diol
ZINC: ZINC000027644463
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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