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BioLiP

PDB CCD ID: 7NC
Number of entries in BioLiP: 2
Chemical formula: C17 H14 N2 O2 S
InChI: InChI=1S/C17H14N2O2S/c1-11-9-16(21)19-17(18-11)22-10-15(20)14-8-4-6-12-5-2-3-7-13(12)14/h2-9H,10H2,1H3,(H,18,19,21)
InChIKey: KKPLVAUVHOSUPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CC(=O)NC(=N1)SCC(=O)c2cccc3ccccc23
OpenEye OEToolkits 2.0.6CC1=CC(=O)NC(=N1)SCC(=O)c2cccc3c2cccc3
Name:4-methyl-2-(2-naphthalen-1-yl-2-oxidanylidene-ethyl)sulfanyl-1~{H}-pyrimidin-6-one
ChEMBL: CHEMBL5092608
ZINC: ZINC000009833200
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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