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BioLiP

PDB CCD ID: X3N
Number of entries in BioLiP: 5
Chemical formula: C18 H19 F2 N5 O4
InChI: InChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12-/m0/s1
InChIKey: SGEUNORSOZVTOL-CABZTGNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N)Nc1ccc-2c(c1)OCCn3c2nc(c3)N4[C@@H](COC4=O)C(F)F
CACTVS 3.385C[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=O)C(F)F)c1)C(N)=O
CACTVS 3.385C[C@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H](COC4=O)C(F)F)c1)C(N)=O
OpenEye OEToolkits 2.0.7CC(C(=O)N)Nc1ccc-2c(c1)OCCn3c2nc(c3)N4C(COC4=O)C(F)F
ACDLabs 12.01FC(F)C1COC(=O)N1c1nc2c3ccc(NC(C)C(N)=O)cc3OCCn2c1
Name:N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide
ChEMBL: CHEMBL4650215
DrugBank: DB15275
ZINC: ZINC000669678973
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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