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BioLiP

PDB CCD ID: PJU
Number of entries in BioLiP: 1
Chemical formula: C22 H25 Cl F2 N6 O3
InChI: InChI=1S/C22H25ClF2N6O3/c23-19-10-17(27-22(26)28-19)20-15(11-31(29-20)21(24)25)9-14-3-1-2-4-18(14)34-8-6-30-5-7-33-13-16(30)12-32/h1-4,10-11,16,21,32H,5-9,12-13H2,(H2,26,27,28)/t16-/m1/s1
InChIKey: XVGSKZXXLKUEIO-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(c(c1)Cc2cn(nc2c3cc(nc(n3)N)Cl)C(F)F)OCCN4CCOC[C@H]4CO
CACTVS 3.385Nc1nc(Cl)cc(n1)c2nn(cc2Cc3ccccc3OCCN4CCOC[C@H]4CO)C(F)F
CACTVS 3.385Nc1nc(Cl)cc(n1)c2nn(cc2Cc3ccccc3OCCN4CCOC[CH]4CO)C(F)F
OpenEye OEToolkits 3.1.0.0c1ccc(c(c1)Cc2cn(nc2c3cc(nc(n3)N)Cl)C(F)F)OCCN4CCOCC4CO
Name:[(3~{R})-4-[2-[2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-[bis(fluoranyl)methyl]pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-3-yl]methanol
ChEMBL: CHEMBL5219830
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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