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BioLiP

PDB CCD ID: 9GF
Number of entries in BioLiP: 5
Chemical formula: C24 H40 O3
InChI: InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
InChIKey: YNZFFALZMRAPHQ-SYYKKAFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
OpenEye OEToolkits 2.0.6CCCCCCC(C)(C)c1ccc(c(c1)O)[C@@H]2C[C@@H](CC[C@H]2CCCO)O
CACTVS 3.385CCCCCCC(C)(C)c1ccc([CH]2C[CH](O)CC[CH]2CCCO)c(O)c1
OpenEye OEToolkits 2.0.6CCCCCCC(C)(C)c1ccc(c(c1)O)C2CC(CCC2CCCO)O
ACDLabs 12.01CCCCCCC(C)(C)c2ccc(C1C(CCC(C1)O)CCCO)c(c2)O
Name:2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
ChEMBL: CHEMBL559612
ZINC: ZINC000002568244
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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