Chemical Components in the PDB

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X3R : Summary

Code

X3R

One-letter code

X

Molecule 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

Systematic names

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

Formula

C20 H20 F3 N5 O4

Formal charge

0

Molecular weight

451.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)C1COC(=O)N1c1nc2c3ccc(NC(C(N)=O)C4CC4)cc3OCCn2c1
SMILES CACTVS 3.385 NC(=O)[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=O)C(F)(F)F)c1)C5CC5
SMILES OpenEye OEToolkits 2.0.7 c1cc-2c(cc1NC(C3CC3)C(=O)N)OCCn4c2nc(c4)N5C(COC5=O)C(F)(F)F
Canonical SMILES CACTVS 3.385 NC(=O)[C@@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H](COC4=O)C(F)(F)F)c1)C5CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc-2c(cc1N[C@@H](C3CC3)C(=O)N)OCCn4c2nc(c4)N5[C@@H](COC5=O)C(F)(F)F

IUPAC 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

IUPAC InChI key

NZDUMFRYZCPIIG-HOCLYGCPSA-N
X3R

wwPDB Information

Atom count

52 (32 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