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BioLiP Library

PDB CCD ID: B2
Number of entries in BioLiP: 3
Chemical formula: C12 H10 F N3 S
InChI: InChI=1S/C12H10FN3S/c13-7-3-1-4-8-10(7)11(14)16-12(15-8)9-5-2-6-17-9/h1-6,12,15H,(H2,14,16)/t12-/m1/s1
InChIKey: OGKZGPSVQKXXOY-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC1=N[CH](Nc2cccc(F)c12)c3sccc3
CACTVS 3.341NC1=N[C@@H](Nc2cccc(F)c12)c3sccc3
ACDLabs 10.04Fc3c1c(NC(N=C1N)c2sccc2)ccc3
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)F)C(=NC(N2)c3cccs3)N
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)F)C(=N[C@@H](N2)c3cccs3)N
Name:(2R)-5-FLUORO-2-(2-THIENYL)-1,2-DIHYDROQUINAZOLIN-4-AMINE
ZINC: ZINC000058583345
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)(download the PDF file).
  • 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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