Chemical Components in the PDB

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ECW : Summary

Code

ECW

One-letter code

X

Molecule name

[2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [2-[~{tert}-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate

Formula

C18 H19 Br N2 O6

Formal charge

0

Molecular weight

439.257 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2oc(c(Br)c2)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2cc(c(o2)[N+](=O)[O-])Br
Canonical SMILES CACTVS 3.385 CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2oc(c(Br)c2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c2cc(c(o2)[N+](=O)[O-])Br

IUPAC InChI

InChI=1S/C18H19BrN2O6/c1-18(2,3)20(10-12-7-5-4-6-8-12)15(22)11-26-17(23)14-9-13(19)16(27-14)21(24)25/h4-9H,10-11H2,1-3H3

IUPAC InChI key

ZLXQPKWHPMMLFG-UHFFFAOYSA-N
ECW

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-19

Last modified at

2022-04-22

Status

Released

Obsoleted

Not Assigned