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BioLiP

PDB CCD ID: CJP
Number of entries in BioLiP: 2
Chemical formula: C16 H14 Cl2 N2 O2 S
InChI: InChI=1S/C16H14Cl2N2O2S/c1-23(21,22)20-15-5-3-2-4-11(15)13(9-19)16(20)12-7-6-10(17)8-14(12)18/h2-8H,9,19H2,1H3
InChIKey: MTMKFBZYRGNPDF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)n1c2ccccc2c(CN)c1c3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.7.6CS(=O)(=O)n1c2ccccc2c(c1c3ccc(cc3Cl)Cl)CN
ACDLabs 12.01Clc3ccc(c2c(c1ccccc1n2S(=O)(=O)C)CN)c(Cl)c3
Name:1-[2-(2,4-dichlorophenyl)-1-(methylsulfonyl)-1H-indol-3-yl]methanamine
ZINC: ZINC000231558105
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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