Chemical Components in the PDB

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XY2 : Summary

Code

XY2

One-letter code

X

Molecule name

N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide
OpenEye OEToolkits 1.5.0 N-methyl-N-[2-[methyl-(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl]ethanamide

Formula

C12 H15 N5 O4

Formal charge

0

Molecular weight

293.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1ccc(c2nonc12)N(CCN(C(=O)C)C)C
SMILES CACTVS 3.341 CN(CCN(C)c1ccc(c2nonc12)[N+]([O-])=O)C(C)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)N(C)CCN(C)c1ccc(c2c1non2)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 CN(CCN(C)c1ccc(c2nonc12)[N+]([O-])=O)C(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N(C)CCN(C)c1ccc(c2c1non2)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3

IUPAC InChI key

YSVJZZZGPPWEIC-UHFFFAOYSA-N
XY2

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-06

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned