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BioLiP

PDB CCD ID: FBY
Number of entries in BioLiP: 2
Chemical formula: C18 H21 F2 N5 O2
InChI: InChI=1S/C18H21F2N5O2/c1-4-5-6-25-14-9-21-18(23-16(14)24(3)10(2)17(25)27)22-11-7-12(19)15(26)13(20)8-11/h7-10,26H,4-6H2,1-3H3,(H,21,22,23)/t10-/m1/s1
InChIKey: IQHUYDHFNRXPGH-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCN1c2cnc(nc2N(C(C1=O)C)C)Nc3cc(c(c(c3)F)O)F
CACTVS 3.385CCCCN1C(=O)[CH](C)N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc12
ACDLabs 12.01c3(F)cc(Nc1nc2c(cn1)N(C(=O)C(C)N2C)CCCC)cc(c3O)F
OpenEye OEToolkits 2.0.6CCCCN1c2cnc(nc2N([C@@H](C1=O)C)C)Nc3cc(c(c(c3)F)O)F
CACTVS 3.385CCCCN1C(=O)[C@@H](C)N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc12
Name:(7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5H)-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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