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BioLiP

PDB CCD ID: 4JV
Number of entries in BioLiP: 4
Chemical formula: C16 H16 N4 O
InChI: InChI=1S/C16H16N4O/c1-10-5-7-11(8-6-10)9-21-13-4-2-3-12-14(13)15(17)20-16(18)19-12/h2-8H,9H2,1H3,(H4,17,18,19,20)
InChIKey: XITJNLVILSJJHU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(cc1)COc2cccc3c2c(nc(n3)N)N
ACDLabs 12.01c1cc(c2c(N)nc(N)nc2c1)OCc3ccc(cc3)C
CACTVS 3.385Cc1ccc(COc2cccc3nc(N)nc(N)c23)cc1
Name:5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine
ChEMBL: CHEMBL251257
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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