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BioLiP

PDB CCD ID: 77J
Number of entries in BioLiP: 2
Chemical formula: C13 H13 N3 O3 S
InChI: InChI=1S/C13H13N3O3S/c17-11(16-19)6-7-20-13-14-10(8-12(18)15-13)9-4-2-1-3-5-9/h1-5,8,19H,6-7H2,(H,16,17)(H,14,15,18)
InChIKey: WNPFBIDOQFZHQF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=CC(=O)NC(=N2)SCCC(=O)NO
ACDLabs 12.01C=1(NC(=O)C=C(N=1)c2ccccc2)SCCC(NO)=O
CACTVS 3.385ONC(=O)CCSC1=NC(=CC(=O)N1)c2ccccc2
Name:N-hydroxy-3-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
ChEMBL: CHEMBL413733
ZINC: ZINC000035050427
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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