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BioLiP

PDB CCD ID: 19H
Number of entries in BioLiP: 7
Chemical formula: C20 H19 Cl2 N O3
InChI: InChI=1S/C20H19Cl2NO3/c1-11-8-14(9-12(2)18(11)22)26-7-3-4-16-15-6-5-13(21)10-17(15)23-19(16)20(24)25/h5-6,8-10,23H,3-4,7H2,1-2H3,(H,24,25)
InChIKey: MCMWRWKXPXXZAS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1cc(OCCCc2c([nH]c3cc(Cl)ccc23)C(O)=O)cc(C)c1Cl
OpenEye OEToolkits 1.7.6Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(cc3[nH]c2C(=O)O)Cl
ACDLabs 12.01Clc3c(cc(OCCCc2c1ccc(Cl)cc1nc2C(=O)O)cc3C)C
Name:6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid
ChEMBL: CHEMBL2314209
ZINC: ZINC000095596013
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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