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BioLiP

PDB CCD ID: 7IG
Number of entries in BioLiP: 2
Chemical formula: C19 H19 F2 N5
InChI: InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
InChIKey: SRRWXMSVQYQCRX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc(NCc3cc(F)cc(F)c3)cc2
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc(cc2)NCc3cc(cc(c3)F)F
ACDLabs 10.04Fc1cc(cc(F)c1)CNc3ccc(c2c(nc(nc2CC)N)N)cc3
Name:5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE
ChEMBL: CHEMBL230153
DrugBank: DB07244
ZINC: ZINC000014966588
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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