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BioLiP

PDB CCD ID: QBI
Number of entries in BioLiP: 2
Chemical formula: C12 H16 N4 O3 S
InChI: InChI=1S/C12H16N4O3S/c13-11-9(8-14-12(17)16-11)4-3-7-15-20(18,19)10-5-1-2-6-10/h8,10,15H,1-2,5-7H2,(H3,13,14,16,17)
InChIKey: NLRKPGXUNFPAJK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=NC(=O)NC=C1C#CCN[S](=O)(=O)C2CCCC2
OpenEye OEToolkits 2.0.7C1CCC(C1)S(=O)(=O)NCC#CC2=CNC(=O)N=C2N
Name:~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopentanesulfonamide;
N-(3-(4-amino-2-oxo-1,2-dihydropyrimidin-5-yl)prop-2-yn-1-yl)cyclopentanesulfonamide
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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