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BioLiP

PDB CCD ID: 5EY
Number of entries in BioLiP: 4
Chemical formula: C22 H20 O7
InChI: InChI=1S/C22H20O7/c23-17-10-12-3-1-2-4-15(12)16(17)9-13-5-7-18-21(20(13)22(26)27)29-14(11-28-18)6-8-19(24)25/h1-5,7,9,14,17,23H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+/t14-,17-/m1/s1
InChIKey: XIXYPFWIBKASTA-CKJSUDJYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH]1Cc2ccccc2C1=Cc3ccc4OC[CH](CCC(O)=O)Oc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc\2c(c1)C[C@H](/C2=C/c3ccc4c(c3C(=O)O)O[C@@H](CO4)CCC(=O)O)O
CACTVS 3.385O[C@@H]1Cc2ccccc2\C1=C/c3ccc4OC[C@@H](CCC(O)=O)Oc4c3C(O)=O
ACDLabs 12.01O=C(O)c1c(ccc2OCC(Oc12)CCC(=O)O)/C=C4\c3ccccc3CC4O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OC(CO4)CCC(=O)O)O
Name:(3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ZINC: ZINC000095920887
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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