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BioLiP

PDB CCD ID: NQT
Number of entries in BioLiP: 1
Chemical formula: C22 H26 Cl N7 O2
InChI: InChI=1S/C22H26ClN7O2/c1-13-10-14(2)30(27-13)20-24-12-16(23)19(26-20)25-15-6-7-17-18(11-15)29(21(31)28(17)5)9-8-22(3,4)32/h6-7,10-12,32H,8-9H2,1-5H3,(H,24,25,26)
InChIKey: UQSUWLFWPLYJIQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)n4nc(C)cc4C)ccc12
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C
Name:5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
ChEMBL: CHEMBL4451702
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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