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BioLiP

PDB CCD ID: FYK
Number of entries in BioLiP: 5
Chemical formula: C13 H12 Cl N O5
InChI: InChI=1S/C13H12ClNO5/c14-8-5-9-11(6-10(8)19-7-1-2-7)20-13(18)15(9)4-3-12(16)17/h5-7H,1-4H2,(H,16,17)
InChIKey: AYXQPTCYJAJHBG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCN1C(=O)Oc2cc(OC3CC3)c(Cl)cc12
OpenEye OEToolkits 2.0.6c1c2c(cc(c1Cl)OC3CC3)OC(=O)N2CCC(=O)O
Name:3-(5-chloro-6-cyclopropoxy-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
ChEMBL: CHEMBL4061542
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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