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BioLiP

PDB CCD ID: UK6
Number of entries in BioLiP: 1
Chemical formula: C20 H36 O2
InChI: InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
InChIKey: XVULBTBTFGYVRC-HHUCQEJWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)CCC[C]2(C)[CH]1CC[C](C)(O)[CH]2CC[C](C)(O)C=C
OpenEye OEToolkits 2.0.7C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C
OpenEye OEToolkits 2.0.7CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C
CACTVS 3.385CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)C=C
Name:sclareol;
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(3R)-3-methyl-3-oxidanyl-pent-4-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol;
(13R)-Labd-14-ene-8,13-diol
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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