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BioLiP

PDB CCD ID: 1FW
Number of entries in BioLiP: 1
Chemical formula: C20 H21 F N4 O2 S
InChI: InChI=1S/C20H21FN4O2S/c21-14-6-7-16-15(11-14)19(27)25(12-23-16)17(10-13-4-2-1-3-5-13)18(26)24-20-22-8-9-28-20/h6-9,11-13,17H,1-5,10H2,(H,22,24,26)/t17-/m0/s1
InChIKey: HETBALZVBPDEQB-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1nccs1)C(N3C=Nc2ccc(F)cc2C3=O)CC4CCCCC4
CACTVS 3.370Fc1ccc2N=CN([C@@H](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)C(=O)N(C=N2)C(CC3CCCCC3)C(=O)Nc4nccs4
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)C(=O)N(C=N2)[C@@H](CC3CCCCC3)C(=O)Nc4nccs4
CACTVS 3.370Fc1ccc2N=CN([CH](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
Name:(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide
ChEMBL: CHEMBL2346889
ZINC: ZINC000095604727
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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