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BioLiP

PDB CCD ID: K5Q
Number of entries in BioLiP: 4
Chemical formula: C22 H19 N O7
InChI: InChI=1S/C22H19NO7/c24-19(25)8-6-14-11-29-21-18(30-14)7-5-13(20(21)22(26)27)9-16-15-4-2-1-3-12(15)10-17(16)23-28/h1-5,7,9,14,28H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+,23-17+/t14-/m0/s1
InChIKey: ATOXVCQZZLATRT-WKXZFCCTSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)\C=C4/c3ccccc3CC4=N\O
CACTVS 3.385ON=C1Cc2ccccc2C1=Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC(=NO)C2=Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
OpenEye OEToolkits 1.9.2c1ccc\2c(c1)C/C(=N\O)/C2=C/c3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
CACTVS 3.385O\N=C\1Cc2ccccc2C\1=C\c3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O
Name:(2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ZINC: ZINC000095920884
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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