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BioLiP

PDB CCD ID: 5K9
Number of entries in BioLiP: 1
Chemical formula: C21 H32 O2
InChI: InChI=1S/C21H32O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h12-14,16-17,22H,5-11H2,1-4H3/t14-,16+,17+/m1/s1
InChIKey: XKRHRBJLCLXSGE-PVAVHDDUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCc1cc(c2c(c1)OC(C3C2CC(CC3)C)(C)C)O
OpenEye OEToolkits 2.0.7CCCCCc1cc(c2c(c1)OC(C3C2C[C@@H](CC3)C)(C)C)O
CACTVS 3.385CCCCCc1cc(O)c2[CH]3C[CH](C)CC[CH]3C(C)(C)Oc2c1
CACTVS 3.385CCCCCc1cc(O)c2[C@H]3C[C@H](C)CC[C@@H]3C(C)(C)Oc2c1
Name:(9~{R},10~{a}~{S})-6,6,9-trimethyl-3-pentyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-1-ol
ZINC: ZINC000029392521
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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