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BioLiP

PDB CCD ID: UJ6
Number of entries in BioLiP: 4
Chemical formula: C17 H13 N O5
InChI: InChI=1S/C17H13NO5/c19-16-11(10-3-1-2-4-12(10)18-16)7-9-5-6-13-15(23-8-22-13)14(9)17(20)21/h1-6,11H,7-8H2,(H,18,19)(H,20,21)/t11-/m0/s1
InChIKey: KPBCEHCDLYYWDE-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1c(C[CH]2C(=O)Nc3ccccc23)ccc4OCOc14
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[C@@H](C(=O)N2)Cc3ccc4c(c3C(=O)O)OCO4
CACTVS 3.385OC(=O)c1c(C[C@@H]2C(=O)Nc3ccccc23)ccc4OCOc14
ACDLabs 12.01O=C2Nc1ccccc1C2Cc3ccc4OCOc4c3C(=O)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(C(=O)N2)Cc3ccc4c(c3C(=O)O)OCO4
Name:5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid
ZINC: ZINC000095920892
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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