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BioLiP

PDB CCD ID: 218
Number of entries in BioLiP: 2
Chemical formula: C14 H19 N4 O
InChI: InChI=1S/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1
InChIKey: PZWYDZMWPANLMB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1
OpenEye OEToolkits 1.5.0Cc1c(ccc[n+]1Cc2cnc(nc2N)C)CCO
ACDLabs 10.04n1c(N)c(cnc1C)C[n+]2cccc(c2C)CCO
Name:1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXYETHYL)-2-METHYLPYRIDINIUM
ChEMBL: CHEMBL1229798
ZINC: ZINC000000902189
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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