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BioLiP

PDB CCD ID: XWW
Number of entries in BioLiP: 2
Chemical formula: C17 H21 F N10 O
InChI: InChI=1S/C17H21FN10O/c1-11(14-19-7-12(18)8-20-14)22-15-24-16(23-13-9-27(2)10-21-13)26-17(25-15)28-3-5-29-6-4-28/h7-11H,3-6H2,1-2H3,(H2,22,23,24,25,26)/t11-/m0/s1
InChIKey: TYCLYNVNWNBCRU-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Nc1nc(Nc2cn(C)cn2)nc(n1)N3CCOCC3)c4ncc(F)cn4
ACDLabs 12.01Fc1cnc(nc1)C(Nc2nc(nc(n2)Nc3ncn(c3)C)N4CCOCC4)C
OpenEye OEToolkits 1.7.6C[C@@H](c1ncc(cn1)F)Nc2nc(nc(n2)N3CCOCC3)Nc4cn(cn4)C
OpenEye OEToolkits 1.7.6CC(c1ncc(cn1)F)Nc2nc(nc(n2)N3CCOCC3)Nc4cn(cn4)C
CACTVS 3.385C[C@H](Nc1nc(Nc2cn(C)cn2)nc(n1)N3CCOCC3)c4ncc(F)cn4
Name:N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-n4-(1-methylimidazol-4-yl)-6-morpholino-1,3,5-triazine-2,4-diamine
ZINC: ZINC000095920540
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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