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BioLiP

PDB CCD ID: MNK
Number of entries in BioLiP: 1
Chemical formula: C15 H18 O3
InChI: InChI=1S/C15H18O3/c1-8(2)10-4-5-11-12(7-10)9(3)6-13(16)15(18)14(11)17/h6,10H,1,4-5,7H2,2-3H3,(H2,16,17,18)/t10-/m0/s1
InChIKey: XZCVMNQLRNHDOD-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=C)[C@H]1CCC2=C(O)C(=O)C(=CC(=C2C1)C)O
OpenEye OEToolkits 1.7.0CC1=C2CC(CCC2=C(C(=O)C(=C1)O)O)C(=C)C
ACDLabs 12.01O=C1C(O)=CC(=C2C(=C1O)CCC(C(=C)\C)C2)C
OpenEye OEToolkits 1.7.0CC1=C2C[C@H](CCC2=C(C(=O)C(=C1)O)O)C(=C)C
CACTVS 3.370CC(=C)[CH]1CCC2=C(O)C(=O)C(=CC(=C2C1)C)O
Name:(2S)-5,7-dihydroxy-9-methyl-2-(prop-1-en-2-yl)-1,2,3,4-tetrahydro-6H-benzo[7]annulen-6-one
ChEMBL: CHEMBL1802031
ZINC: ZINC000014586295
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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