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BioLiP

PDB CCD ID: GJL
Number of entries in BioLiP: 1
Chemical formula: C16 H17 N3 O5 S
InChI: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3
InChIKey: BPPVUXSMLBXYGG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1NC=C(C1=O)C(=O)c2ccc(c(c2C)C3=NOCC3)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C
Name:4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonyl-phenyl]carbonyl-2-methyl-1~{H}-pyrazol-3-one
ChEMBL: CHEMBL3145388
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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