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BioLiP

PDB CCD ID: 5CQ
Number of entries in BioLiP: 2
Chemical formula: C17 H24 O2
InChI: InChI=1S/C17H24O2/c1-11-9-14(18)4-5-15(11)12-7-8-17(2)13(10-12)3-6-16(17)19/h4-5,9,12-13,16,18-19H,3,6-8,10H2,1-2H3/t12-,13+,16-,17-/m0/s1
InChIKey: ZTEAIIVUHZBCFL-RMHZUWNSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(O)ccc1[CH]2CC[C]3(C)[CH](O)CC[CH]3C2
ACDLabs 12.01c1c(O)cc(c(c1)C2CC3C(CC2)(C)C(CC3)O)C
OpenEye OEToolkits 1.9.2Cc1cc(ccc1C2CCC3(C(C2)CCC3O)C)O
OpenEye OEToolkits 1.9.2Cc1cc(ccc1[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]3O)C)O
CACTVS 3.385Cc1cc(O)ccc1[C@H]2CC[C@]3(C)[C@@H](O)CC[C@@H]3C2
Name:(1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol
ChEMBL: CHEMBL1650940
ZINC: ZINC000066103298
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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