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BioLiP

PDB CCD ID: X3R
Number of entries in BioLiP: 1
Chemical formula: C20 H20 F3 N5 O4
InChI: InChI=1S/C20H20F3N5O4/c21-20(22,23)14-9-32-19(30)28(14)15-8-27-5-6-31-13-7-11(3-4-12(13)18(27)26-15)25-16(17(24)29)10-1-2-10/h3-4,7-8,10,14,16,25H,1-2,5-6,9H2,(H2,24,29)/t14-,16-/m0/s1
InChIKey: NZDUMFRYZCPIIG-HOCLYGCPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc-2c(cc1N[C@@H](C3CC3)C(=O)N)OCCn4c2nc(c4)N5[C@@H](COC5=O)C(F)(F)F
ACDLabs 12.01FC(F)(F)C1COC(=O)N1c1nc2c3ccc(NC(C(N)=O)C4CC4)cc3OCCn2c1
CACTVS 3.385NC(=O)[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=O)C(F)(F)F)c1)C5CC5
CACTVS 3.385NC(=O)[C@@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H](COC4=O)C(F)(F)F)c1)C5CC5
OpenEye OEToolkits 2.0.7c1cc-2c(cc1NC(C3CC3)C(=O)N)OCCn4c2nc(c4)N5C(COC5=O)C(F)(F)F
Name:(2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide
ChEMBL: CHEMBL5182371
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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