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BioLiP

PDB CCD ID: Q17
Number of entries in BioLiP: 2
Chemical formula: C17 H18 N4 O
InChI: InChI=1S/C17H18N4O/c18-10-5-11-19-16-12-6-1-3-8-14(12)20-17(21-16)13-7-2-4-9-15(13)22/h1-4,6-9,22H,5,10-11,18H2,(H,19,20,21)
InChIKey: VIQWLKJTZBWAFF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NCCCNc1nc(nc2ccccc12)c3ccccc3O
OpenEye OEToolkits 1.7.2c1ccc2c(c1)c(nc(n2)c3ccccc3O)NCCCN
ACDLabs 12.01n2c1c(cccc1)c(nc2c3ccccc3O)NCCCN
Name:2-{4-[(3-aminopropyl)amino]quinazolin-2-yl}phenol
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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