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BioLiP

PDB CCD ID: 5NM
Number of entries in BioLiP: 1
Chemical formula: C21 H22 Br N5 O3 S
InChI: InChI=1S/C21H22BrN5O3S/c1-31(29,30)10-2-9-25-17-6-3-14(22)11-16(17)24-20(25)13-26-19-12-23-8-7-18(19)27(21(26)28)15-4-5-15/h3,6-8,11-12,15H,2,4-5,9-10,13H2,1H3
InChIKey: WHMBFIMJAWFSJJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5cc(Br)ccc15
OpenEye OEToolkits 2.0.4CS(=O)(=O)CCCn1c2ccc(cc2nc1CN3c4cnccc4N(C3=O)C5CC5)Br
Name:3-[[5-bromanyl-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-cyclopropyl-imidazo[4,5-c]pyridin-2-one;
JNJ-49153390
ZINC: ZINC000205349382
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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