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BioLiP

PDB CCD ID: ZD9
Number of entries in BioLiP: 2
Chemical formula: C14 H15 N3 O
InChI: InChI=1S/C14H15N3O/c1-4-5-15-8-11-7-12-13(6-9(11)2)16-10(3)17-14(12)18/h6-7,15H,8H2,1-3H3,(H,16,17,18)
InChIKey: VHJQNTIPWBTKDM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC#CNCc1cc2c(cc1C)N=C(NC2=O)C
CACTVS 3.370CC#CNCc1cc2C(=O)NC(=Nc2cc1C)C
ACDLabs 12.01O=C1c2cc(c(cc2N=C(N1)C)C)CNC#CC
Name:2,7-dimethyl-6-[(prop-1-yn-1-ylamino)methyl]quinazolin-4(3H)-one
ZINC: ZINC000095920937
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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