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BioLiP

PDB CCD ID: MFE
Number of entries in BioLiP: 1
Chemical formula: C15 H12 Cl N3
InChI: InChI=1S/C15H12ClN3/c16-12-7-5-11(6-8-12)9-17-15-13-3-1-2-4-14(13)18-10-19-15/h1-8,10H,9H2,(H,17,18,19)
InChIKey: BTRLSAYDVSPYCS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(ncn2)NCc3ccc(cc3)Cl
CACTVS 3.385Clc1ccc(CNc2ncnc3ccccc23)cc1
Name:~{N}-[(4-chlorophenyl)methyl]quinazolin-4-amine
ChEMBL: CHEMBL117554
ZINC: ZINC000013476433
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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