Chemical Components in the PDB

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FY1 : Summary

Code

FY1

One-letter code

X

Molecule name

N-{[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl}-2-nitrobenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[3,5-dibromo-2-(methoxymethoxy)phenyl]methyl}-2-nitrobenzamide
OpenEye OEToolkits 2.0.6 ~{N}-[[3,5-bis(bromanyl)-2-(methoxymethoxy)phenyl]methyl]-2-nitro-benzamide

Formula

C16 H14 Br2 N2 O5

Formal charge

0

Molecular weight

474.101 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [N+]([O-])(c1c(cccc1)C(NCc2c(c(Br)cc(c2)Br)OCOC)=O)=O
SMILES CACTVS 3.385 COCOc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.6 COCOc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 COCOc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.6 COCOc1c(cc(cc1Br)Br)CNC(=O)c2ccccc2[N+](=O)[O-]

IUPAC InChI

InChI=1S/C16H14Br2N2O5/c1-24-9-25-15-10(6-11(17)7-13(15)18)8-19-16(21)12-4-2-3-5-14(12)20(22)23/h2-7H,8-9H2,1H3,(H,19,21)

IUPAC InChI key

ZLGSUAWZOLKSNW-UHFFFAOYSA-N
FY1

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-23

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned