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BioLiP

PDB CCD ID: 1FX
Number of entries in BioLiP: 1
Chemical formula: C20 H21 F N4 O3 S
InChI: InChI=1S/C20H21FN4O3S/c21-13-6-7-15-14(11-13)18(27)25(20(28)23-15)16(10-12-4-2-1-3-5-12)17(26)24-19-22-8-9-29-19/h6-9,11-12,16H,1-5,10H2,(H,23,28)(H,22,24,26)/t16-/m0/s1
InChIKey: FWNYYSSFAUKKJU-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)C(=O)N(C(=O)N2)[C@@H](CC3CCCCC3)C(=O)Nc4nccs4
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)C(=O)N(C(=O)N2)C(CC3CCCCC3)C(=O)Nc4nccs4
CACTVS 3.370Fc1ccc2NC(=O)N([C@@H](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
CACTVS 3.370Fc1ccc2NC(=O)N([CH](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
ACDLabs 12.01O=C(Nc1nccs1)C(N3C(=O)c2cc(F)ccc2NC3=O)CC4CCCCC4
Name:(2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide
ChEMBL: CHEMBL2346899
ZINC: ZINC000095604119
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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