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X3W : Summary

Code

X3W

One-letter code

X

Molecule name

1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide
OpenEye OEToolkits 2.0.7 (2~{S})-1-[2-[(4~{R})-2-oxidanylidene-4-propan-2-yl-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrrolidine-2-carboxamide

Formula

C22 H27 N5 O4

Formal charge

0

Molecular weight

425.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C1COC(=O)N1c1nc2c3ccc(cc3OCCn2c1)N1CCCC1C(N)=O
SMILES CACTVS 3.385 CC(C)[CH]1COC(=O)N1c2cn3CCOc4cc(ccc4c3n2)N5CCC[CH]5C(N)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)C1COC(=O)N1c2cn3c(n2)-c4ccc(cc4OCC3)N5CCCC5C(=O)N
Canonical SMILES CACTVS 3.385 CC(C)[C@@H]1COC(=O)N1c2cn3CCOc4cc(ccc4c3n2)N5CCC[C@H]5C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H]1COC(=O)N1c2cn3c(n2)-c4ccc(cc4OCC3)N5CCC[C@H]5C(=O)N

IUPAC InChI

InChI=1S/C22H27N5O4/c1-13(2)17-12-31-22(29)27(17)19-11-25-8-9-30-18-10-14(5-6-15(18)21(25)24-19)26-7-3-4-16(26)20(23)28/h5-6,10-11,13,16-17H,3-4,7-9,12H2,1-2H3,(H2,23,28)/t16-,17-/m0/s1

IUPAC InChI key

BMGFCEIOJGMOJB-IRXDYDNUSA-N
X3W

wwPDB Information

Atom count

58 (31 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