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BioLiP

PDB CCD ID: M1J
Number of entries in BioLiP: 1
Chemical formula: C18 H23 F2 N7 O2
InChI: InChI=1S/C18H23F2N7O2/c1-11-10-29-7-4-27(11)18-24-16(13-9-22-14(21)8-12(13)15(19)20)23-17(25-18)26-2-5-28-6-3-26/h8-9,11,15H,2-7,10H2,1H3,(H2,21,22)/t11-/m0/s1
InChIKey: SYKBZXMKAPICSO-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F)N4CCOCC4
OpenEye OEToolkits 2.0.7C[C@H]1COCCN1c2nc(nc(n2)N3CCOCC3)c4cnc(cc4C(F)F)N
ACDLabs 12.01c1(c(cc(N)nc1)C(F)F)c3nc(nc(N2CCOCC2C)n3)N4CCOCC4
OpenEye OEToolkits 2.0.7CC1COCCN1c2nc(nc(n2)N3CCOCC3)c4cnc(cc4C(F)F)N
CACTVS 3.385C[CH]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F)N4CCOCC4
Name:4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine
ChEMBL: CHEMBL4453693
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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