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BioLiP

PDB CCD ID: A55
Number of entries in BioLiP: 2
Chemical formula: C15 H14 F2 N4 O2
InChI: InChI=1S/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)/t11-/m1/s1
InChIKey: BOAUWUUBSXECNL-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC1=N[C@H](CCNC(=O)c2cocc2)Nc3c(F)ccc(F)c13
OpenEye OEToolkits 1.5.0c1cc(c2c(c1F)C(=NC(N2)CCNC(=O)c3ccoc3)N)F
OpenEye OEToolkits 1.5.0c1cc(c2c(c1F)C(=N[C@@H](N2)CCNC(=O)c3ccoc3)N)F
ACDLabs 10.04O=C(NCCC2N=C(N)c1c(F)ccc(F)c1N2)c3ccoc3
CACTVS 3.341NC1=N[CH](CCNC(=O)c2cocc2)Nc3c(F)ccc(F)c13
Name:N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE
DrugBank: DB07318
ZINC: ZINC000039187979
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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