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BioLiP

PDB CCD ID: X6U
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N2 O4 S
InChI: InChI=1S/C21H20N2O4S/c1-12(2)16-5-4-6-17-18(20(21(24)25)23-19(16)17)13-7-8-14(11-28(3,26)27)15(9-13)10-22/h4-9,12,23H,11H2,1-3H3,(H,24,25)
InChIKey: HXAVAVWRQUMWIV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)C#N)CS(=O)(=O)C)C(=O)O
CACTVS 3.385CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(c3)C#N
Name:3-[3-cyano-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-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).
  • 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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