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BioLiP

PDB CCD ID: 584
Number of entries in BioLiP: 4
Chemical formula: C19 H23 F2 N5 O2
InChI: InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)/t11-/m1/s1
InChIKey: DTEKTGDVSARYDS-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CCN1[CH](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
OpenEye OEToolkits 1.9.2C[C@@H]1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C
CACTVS 3.385CC(C)CCN1[C@H](C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12
ACDLabs 12.01c2(Nc1cc(F)c(O)c(c1)F)ncc3c(n2)N(CCC(C)C)C(C(=O)N3C)C
OpenEye OEToolkits 1.9.2CC1C(=O)N(c2cnc(nc2N1CCC(C)C)Nc3cc(c(c(c3)F)O)F)C
Name:(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one
ChEMBL: CHEMBL3604889
ZINC: ZINC000033359423
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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