Chemical Components in the PDB

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X3N : Summary

Code

X3N

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
ACDLabs 12.01 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
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[2-[(4~{S})-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide

Formula

C18 H19 F2 N5 O4

Formal charge

0

Molecular weight

407.371 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)C1COC(=O)N1c1nc2c3ccc(NC(C)C(N)=O)cc3OCCn2c1
SMILES CACTVS 3.385 C[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=O)C(F)F)c1)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)N)Nc1ccc-2c(c1)OCCn3c2nc(c3)N4C(COC4=O)C(F)F
Canonical SMILES CACTVS 3.385 C[C@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H](COC4=O)C(F)F)c1)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](C(=O)N)Nc1ccc-2c(c1)OCCn3c2nc(c3)N4[C@@H](COC4=O)C(F)F

IUPAC 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

IUPAC InChI key

SGEUNORSOZVTOL-CABZTGNLSA-N
X3N

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-26

Last modified at

2022-11-25

Status

Released

Obsoleted

Not Assigned