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BioLiP

PDB CCD ID: RYA
Number of entries in BioLiP: 2
Chemical formula: C17 H15 F2 N5 O2
InChI: InChI=1S/C17H15F2N5O2/c1-4-5-24-9(2)16(26)23(3)13-8-20-17(22-15(13)24)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1
InChIKey: DYKLQWQETZOVEI-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C
CACTVS 3.385C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
CACTVS 3.385C[C@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O
OpenEye OEToolkits 2.0.7C[C@@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)C
Name:(7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one
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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