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BioLiP

PDB CCD ID: 8OT
Number of entries in BioLiP: 2
Chemical formula: C20 H18 N4 S
InChI: InChI=1S/C20H18N4S/c21-15-8-9-17-18(13-15)23-19(14-5-2-1-3-6-14)24-20(17)22-11-10-16-7-4-12-25-16/h1-9,12-13H,10-11,21H2,(H,22,23,24)
InChIKey: OZXWSHPJYWULML-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc2c(NCCc3sccc3)nc(nc2c1)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2nc3cc(ccc3c(n2)NCCc4cccs4)N
Name:2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine
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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