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BioLiP

PDB CCD ID: CQ6
Number of entries in BioLiP: 1
Chemical formula: C14 H22 N4 O3 S
InChI: InChI=1S/C14H22N4O3S/c1-2-22(19,20)18-6-3-11-9-15-14(17-13(11)10-18)16-12-4-7-21-8-5-12/h9,12H,2-8,10H2,1H3,(H,15,16,17)
InChIKey: IYULUKZVVYXBLY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1
OpenEye OEToolkits 1.7.6CCS(=O)(=O)N1CCc2cnc(nc2C1)NC3CCOCC3
Name:7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
ChEMBL: CHEMBL3590112
ZINC: ZINC000263620583
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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