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BioLiP

PDB CCD ID: RBW
Number of entries in BioLiP: 2
Chemical formula: C20 H20 Cl N O4 S
InChI: InChI=1S/C20H20ClNO4S/c1-11(2)14-5-4-6-15-17(19(20(23)24)22-18(14)15)12-7-8-13(16(21)9-12)10-27(3,25)26/h4-9,11,22H,10H2,1-3H3,(H,23,24)
InChIKey: GFIQTTYHVBGLFD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O
CACTVS 3.385CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3
Name:3-[3-chloranyl-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)(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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