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BioLiP

PDB CCD ID: 8EQ
Number of entries in BioLiP: 6
Chemical formula: C12 H12 Cl N O5
InChI: InChI=1S/C12H12ClNO5/c1-2-18-9-6-10-8(5-7(9)13)14(12(17)19-10)4-3-11(15)16/h5-6H,2-4H2,1H3,(H,15,16)
InChIKey: KPOKXAQERBEAHE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O
CACTVS 3.385CCOc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl
Name:3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid
ChEMBL: CHEMBL4072922
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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