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BioLiP

PDB CCD ID: UB8
Number of entries in BioLiP: 1
Chemical formula: C15 H8 Cl3 N O2
InChI: InChI=1S/C15H8Cl3NO2/c16-9-4-2-1-3-7(9)13-8-5-10(17)11(18)6-12(8)19-14(13)15(20)21/h1-6,19H,(H,20,21)
InChIKey: UMIQEJUGZXWUSH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1[nH]c2cc(Cl)c(Cl)cc2c1c3ccccc3Cl
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2c3cc(c(cc3[nH]c2C(=O)O)Cl)Cl)Cl
ACDLabs 12.01Clc1ccccc1c1c2cc(Cl)c(Cl)cc2[NH]c1C(=O)O
Name:(3M)-5,6-dichloro-3-(2-chlorophenyl)-1H-indole-2-carboxylic acid
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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