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BioLiP

PDB CCD ID: W3B
Number of entries in BioLiP: 1
Chemical formula: C10 H10 Cl F2 N O3
InChI: InChI=1S/C10H10ClF2NO3/c1-16-9(15)5-14-6-2-3-8(7(11)4-6)17-10(12)13/h2-4,10,14H,5H2,1H3
InChIKey: KAJAOEWVGLEYCS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(ccc1OC(F)F)NCC(=O)OC
CACTVS 3.385COC(=O)CNc1ccc(OC(F)F)c(Cl)c1
OpenEye OEToolkits 2.0.7COC(=O)CNc1ccc(c(c1)Cl)OC(F)F
Name:methyl N-[3-chloro-4-(difluoromethoxy)phenyl]glycinate
ZINC: ZINC000040468783
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)(download the PDF file).
  • 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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