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BioLiP

PDB CCD ID: WNN
Number of entries in BioLiP: 2
Chemical formula: C20 H18 N6 O3 S
InChI: InChI=1S/C20H18N6O3S/c27-18-15-6-1-2-7-16(15)24-17(25-18)19(28)21-11-13-4-3-5-14(10-13)29-8-9-30-20-22-12-23-26-20/h1-7,10,12H,8-9,11H2,(H,21,28)(H,22,23,26)(H,24,25,27)
InChIKey: OXTBPBSHWBJLJN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C(NCc1cccc(OCCSc2n[nH]cn2)c1)C3=Nc4ccccc4C(=O)N3
ACDLabs 12.01O=C1c4ccccc4N=C(N1)C(=O)NCc3cc(OCCSc2ncnn2)ccc3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)NC(=N2)C(=O)NCc3cccc(c3)OCCSc4nc[nH]n4
Name:4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide
ChEMBL: CHEMBL4083954
ZINC: ZINC000114402846
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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