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BioLiP

PDB CCD ID: 1U3
Number of entries in BioLiP: 2
Chemical formula: C13 H11 Cl N2 O4
InChI: InChI=1S/C13H11ClN2O4/c1-7-11(13(19)15-6-10(17)18)12(16-20-7)8-4-2-3-5-9(8)14/h2-5H,6H2,1H3,(H,15,19)(H,17,18)
InChIKey: NDCUMIWQWHIBAL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cc1onc(c2ccccc2Cl)c1C(=O)NCC(O)=O
ACDLabs 12.01O=C(O)CNC(=O)c2c(onc2c1c(Cl)cccc1)C
OpenEye OEToolkits 1.7.6Cc1c(c(no1)c2ccccc2Cl)C(=O)NCC(=O)O
Name:N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine
ChEMBL: CHEMBL1741573
ZINC: ZINC000000083696
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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