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BioLiP

PDB CCD ID: 0GI
Number of entries in BioLiP: 4
Chemical formula: C16 H18 N2 O6
InChI: InChI=1S/C16H18N2O6/c1-8(2)5-9-6-11-10(3-4-13(19)20)15(16(21)22)17-14(11)12(7-9)18(23)24/h6-8,17H,3-5H2,1-2H3,(H,19,20)(H,21,22)
InChIKey: YDOJXMQPAVTJEP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)Cc1cc2c(c([nH]c2c(c1)[N+](=O)[O-])C(=O)O)CCC(=O)O
CACTVS 3.385CC(C)Cc1cc2c(CCC(O)=O)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O
Name:3-(3-hydroxy-3-oxopropyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid
ChEMBL: CHEMBL3393955
ZINC: ZINC000299871238
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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