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BioLiP

PDB CCD ID: NQZ
Number of entries in BioLiP: 1
Chemical formula: C24 H31 Cl F2 N6 O2
InChI: InChI=1S/C24H31ClF2N6O2/c1-14-12-32(13-15(2)24(14,26)27)21-28-11-17(25)20(30-21)29-16-6-7-18-19(10-16)33(22(34)31(18)5)9-8-23(3,4)35/h6-7,10-11,14-15,35H,8-9,12-13H2,1-5H3,(H,28,29,30)/t14-,15+
InChIKey: VFNPUAOAEFMXQI-GASCZTMLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN(C[CH](C)C1(F)F)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)N(CCC(C)(C)O)c4c3)n2
OpenEye OEToolkits 2.0.7CC1CN(CC(C1(F)F)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl
CACTVS 3.385C[C@@H]1CN(C[C@H](C)C1(F)F)c2ncc(Cl)c(Nc3ccc4N(C)C(=O)N(CCC(C)(C)O)c4c3)n2
OpenEye OEToolkits 2.0.7C[C@@H]1CN(C[C@@H](C1(F)F)C)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl
Name:5-[[2-[(3~{S},5~{R})-4,4-bis(fluoranyl)-3,5-dimethyl-piperidin-1-yl]-5-chloranyl-pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
ChEMBL: CHEMBL4445645
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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