Chemical Components in the PDB

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FY7 : Summary

Code

FY7

One-letter code

X

Molecule name

2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-cyanobenzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-cyanobenzoate
OpenEye OEToolkits 2.0.6 [2,4-bis(bromanyl)-6-[[(2-nitrophenyl)carbonylamino]methyl]phenyl] 2-cyanobenzoate

Formula

C22 H13 Br2 N3 O5

Formal charge

0

Molecular weight

559.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(c(cc1)C#N)C(=O)Oc2c(cc(cc2CNC(c3c(cccc3)[N+](=O)[O-])=O)Br)Br
SMILES CACTVS 3.385 [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3C#N
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C#N)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C#N)C(=O)Oc2c(cc(cc2Br)Br)CNC(=O)c3ccccc3[N+](=O)[O-]

IUPAC InChI

InChI=1S/C22H13Br2N3O5/c23-15-9-14(12-26-21(28)17-7-3-4-8-19(17)27(30)31)20(18(24)10-15)32-22(29)16-6-2-1-5-13(16)11-25/h1-10H,12H2,(H,26,28)

IUPAC InChI key

PYKOCDMESJAHAB-UHFFFAOYSA-N
FY7

wwPDB Information

Atom count

45 (32 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