Chemical Components in the PDB

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ND5 : Summary

Code

ND5

One-letter code

X

Molecule name

3-[(~{E})-[3,5-bis(bromanyl)-2-oxidanyl-phenyl]methylideneamino]oxypropanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[(~{E})-[3,5-bis(bromanyl)-2-oxidanyl-phenyl]methylideneamino]oxypropanoic acid

Formula

C10 H9 Br2 N O4

Formal charge

0

Molecular weight

366.991 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCON=Cc1cc(Br)cc(Br)c1O
SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1C=NOCCC(=O)O)O)Br)Br
Canonical SMILES CACTVS 3.385 OC(=O)CCO\N=C\c1cc(Br)cc(Br)c1O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1/C=N/OCCC(=O)O)O)Br)Br

IUPAC InChI

InChI=1S/C10H9Br2NO4/c11-7-3-6(10(16)8(12)4-7)5-13-17-2-1-9(14)15/h3-5,16H,1-2H2,(H,14,15)/b13-5+

IUPAC InChI key

VPPGEQCITQLSNE-WLRTZDKTSA-N
ND5

wwPDB Information

Atom count

26 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-22

Last modified at

2020-10-16

Status

Released

Obsoleted

Not Assigned