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BioLiP

PDB CCD ID: 2VY
Number of entries in BioLiP: 4
Chemical formula: C12 H13 N3 O S
InChI: InChI=1S/C12H13N3OS/c1-7-10(6-17-11(7)5-16)3-9-4-14-8(2)15-12(9)13/h4-6H,3H2,1-2H3,(H2,13,14,15)
InChIKey: NWGVSSQLYKZANM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=Cc1scc(c1C)Cc2c(nc(nc2)C)N
OpenEye OEToolkits 1.7.6Cc1c(csc1C=O)Cc2cnc(nc2N)C
CACTVS 3.385Cc1ncc(Cc2csc(C=O)c2C)c(N)n1
Name:4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophene-2-carbaldehyde
ZINC: ZINC000098208327
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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