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BioLiP

PDB CCD ID: GO1
Number of entries in BioLiP: 3
Chemical formula: C11 H7 Cl2 N O4
InChI: InChI=1S/C11H7Cl2NO4/c12-4-1-5-6(3-8(15)16)10(11(17)18)14-9(5)7(13)2-4/h1-2,14H,3H2,(H,15,16)(H,17,18)
InChIKey: UDTYSEWCICAFSB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)Cc2c1cc(Cl)cc(Cl)c1nc2C(=O)O
OpenEye OEToolkits 1.7.0c1c(cc(c2c1c(c([nH]2)C(=O)O)CC(=O)O)Cl)Cl
CACTVS 3.370OC(=O)Cc1c([nH]c2c(Cl)cc(Cl)cc12)C(O)=O
Name:3-(carboxymethyl)-5,7-dichloro-1H-indole-2-carboxylic acid
ZINC: ZINC000058626902
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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