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BioLiP

PDB CCD ID: M4Q
Number of entries in BioLiP: 2
Chemical formula: C11 H13 N3 O2 S
InChI: InChI=1S/C11H13N3O2S/c1-14(5-8-2-3-17-7-8)6-9-4-10(15)13-11(16)12-9/h2-3,7H,4-6H2,1H3,(H,13,15,16)
InChIKey: MSXKBXFEBNYDJX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(Cc1ccsc1)CC2=NC(=O)NC(=O)C2
CACTVS 3.385CN(CC1=NC(=O)NC(=O)C1)Cc2cscc2
Name:6-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione
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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