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BioLiP

PDB CCD ID: U7O
Number of entries in BioLiP: 1
Chemical formula: C18 H22 N4 O3
InChI: InChI=1S/C18H22N4O3/c1-9(2)22-15-10(3)12(7-8-13(15)20(5)18(22)25)16(23)14-11(4)19-21(6)17(14)24/h7-9,24H,1-6H3
InChIKey: HRHBRYPNLOMYFW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)N1C(=O)N(C)c2ccc(c(C)c12)C(=O)c3c(C)nn(C)c3O
OpenEye OEToolkits 2.0.7Cc1c(ccc2c1N(C(=O)N2C)C(C)C)C(=O)c3c(nn(c3O)C)C
Name:5-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,4-dimethyl-3-propan-2-yl-benzimidazol-2-one
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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