X3W

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

Created:	2022-10-26
Last modified:	2022-11-30

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1 entries where X3W is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	2
Bond Count	62
Aromatic Bond Count	11

2D diagram of X3W

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Chemical Component Summary
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 Name (OpenEye OEToolkits)	(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
Molecular Weight	425.481
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.06	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
InChIKey	InChI	1.06	BMGFCEIOJGMOJB-IRXDYDNUSA-N

Related Resource References

Resource Name	Reference
PubChem	165430683

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.