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BioLiP

PDB CCD ID: 5QI
Number of entries in BioLiP: 1
Chemical formula: C16 H19 F2 N3 O3
InChI: InChI=1S/C16H19F2N3O3/c1-9(2)5-12(19)15(22)21-10-3-4-11(14-7-20-8-23-14)13(6-10)24-16(17)18/h3-4,6-9,12,16H,5,19H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKey: GCTFTMWXZFLTRR-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)Nc1ccc(c(c1)OC(F)F)c2cnco2)N
CACTVS 3.385CC(C)C[CH](N)C(=O)Nc1ccc(c2ocnc2)c(OC(F)F)c1
ACDLabs 12.01CC(C)CC(N)C(=O)Nc1cc(OC(F)F)c(cc1)c1cnco1
CACTVS 3.385CC(C)C[C@@H](N)C(=O)Nc1ccc(c2ocnc2)c(OC(F)F)c1
OpenEye OEToolkits 2.0.7CC(C)C[C@H](C(=O)Nc1ccc(c(c1)OC(F)F)c2cnco2)N
Name:N-[3-(difluoromethoxy)-4-(1,3-oxazol-5-yl)phenyl]-D-leucinamide
ChEMBL: CHEMBL4872886
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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