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BioLiP

PDB CCD ID: TZS
Number of entries in BioLiP: 2
Chemical formula: C16 H25 N5 O4 S
InChI: InChI=1S/C16H25N5O4S/c1-24-14-7-12-13(8-15(14)25-2)18-10-19-16(12)21-5-3-11(4-6-21)9-20-26(17,22)23/h10-11,20H,3-9H2,1-2H3,(H2,17,22,23)
InChIKey: FJBBCXRRTSLXGK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c21c(ncnc1CC(OC)=C(C2)OC)N3CCC(CC3)CNS(=O)(N)=O
CACTVS 3.385COC1=C(Cc2c(C1)ncnc2N3CCC(CC3)CN[S](N)(=O)=O)OC
OpenEye OEToolkits 2.0.7COC1=C(Cc2c(c(ncn2)N3CCC(CC3)CNS(=O)(=O)N)C1)OC
Name:N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide
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)(download the PDF file).
  • 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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