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BioLiP

PDB CCD ID: YFG
Number of entries in BioLiP: 8
Chemical formula: C20 H26 F N3 O2 S
InChI: InChI=1S/C20H26FN3O2S/c21-16-9-13(22-12-3-1-2-4-12)10-17-19(16)20(26)24-18(23-17)11-27-15-7-5-14(25)6-8-15/h9-10,12,14-15,22,25H,1-8,11H2,(H,23,24,26)/t14-,15-
InChIKey: FUHIIFURQIAPDZ-SHTZXODSSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1CC(CCC1SCC3=Nc2cc(cc(c2C(N3)=O)F)NC4CCCC4)O
CACTVS 3.385O[CH]1CC[CH](CC1)SCC2=Nc3cc(NC4CCCC4)cc(F)c3C(=O)N2
CACTVS 3.385O[C@@H]1CC[C@H](CC1)SCC2=Nc3cc(NC4CCCC4)cc(F)c3C(=O)N2
OpenEye OEToolkits 2.0.7c1c(cc(c2c1N=C(NC2=O)CSC3CCC(CC3)O)F)NC4CCCC4
Name:7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-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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