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BioLiP

PDB CCD ID: WKH
Number of entries in BioLiP: 1
Chemical formula: C12 H16 F2 N2 O
InChI: InChI=1S/C12H16F2N2O/c1-3-15-12(17)7-16-8(2)10-5-4-9(13)6-11(10)14/h4-6,8,16H,3,7H2,1-2H3,(H,15,17)/t8-/m1/s1
InChIKey: MBDHDPFJMNIJOR-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)CN[C@H](C)c1ccc(cc1F)F
OpenEye OEToolkits 2.0.7CCNC(=O)CNC(C)c1ccc(cc1F)F
CACTVS 3.385CCNC(=O)CN[C@H](C)c1ccc(F)cc1F
CACTVS 3.385CCNC(=O)CN[CH](C)c1ccc(F)cc1F
ACDLabs 12.01Fc1cc(F)ccc1C(C)NCC(=O)NCC
Name:N~2~-[(1R)-1-(2,4-difluorophenyl)ethyl]-N-ethylglycinamide
ZINC: ZINC000035138951
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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