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BioLiP Library

PDB CCD ID: N87
Number of entries in BioLiP: 34
Chemical formula: C20 H18 O6
InChI: InChI=1S/C20H18O6/c21-16-11-20(26,19(24)25)10-15(18(16)23)13-7-4-8-14(9-13)17(22)12-5-2-1-3-6-12/h1-10,16,18,21,23,26H,11H2,(H,24,25)/t16-,18-,20+/m1/s1
InChIKey: XHOCFTKQBAZROZ-POAQFYNOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(=O)c2cccc(c2)C3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O
CACTVS 3.370O[C@@H]1C[C@@](O)(C=C([C@H]1O)c2cccc(c2)C(=O)c3ccccc3)C(O)=O
ACDLabs 12.01O=C(O)C3(O)C=C(c2cccc(C(=O)c1ccccc1)c2)C(O)C(O)C3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(=O)c2cccc(c2)C3=CC(CC(C3O)O)(C(=O)O)O
CACTVS 3.370O[CH]1C[C](O)(C=C([CH]1O)c2cccc(c2)C(=O)c3ccccc3)C(O)=O
Name:(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid
ZINC: ZINC000066157181
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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