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BioLiP Library

PDB CCD ID: IMV
Number of entries in BioLiP: 12
Chemical formula: C17 H13 N O5
InChI: InChI=1S/C17H13NO5/c19-14-7-10-3-1-2-4-12(10)18(14)8-11-5-6-13-16(23-9-22-13)15(11)17(20)21/h1-6H,7-9H2,(H,20,21)
InChIKey: WSADZPAZSYSTNO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2N(c1ccccc1C2)Cc3ccc4OCOc4c3C(=O)O
CACTVS 3.370OC(=O)c1c(CN2C(=O)Cc3ccccc23)ccc4OCOc14
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCO4
Name:5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid
ChEMBL: CHEMBL1738817
ZINC: ZINC000066156784
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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