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BioLiP

PDB CCD ID: APQ
Number of entries in BioLiP: 1
Chemical formula: C12 H16 N4 O S
InChI: InChI=1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)
InChIKey: RSKNEWMEOVQZII-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCSCc1cc(N)cc2C(=O)NC(=Nc12)N
ACDLabs 10.04O=C1c2c(N=C(N1)N)c(cc(N)c2)CSCCC
OpenEye OEToolkits 1.5.0CCCSCc1cc(cc2c1N=C(NC2=O)N)N
Name:2,6-DIAMINO-8-PROPYLSULFANYLMETHYL-3H-QUINAZOLINE-4-ONE
DrugBank: DB02599
ZINC: ZINC000005838995
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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