Chemical Components in the PDB

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U0R : Summary

Code

U0R

One-letter code

X

Molecule name

5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde
OpenEye OEToolkits 2.0.7 5-bromanyl-3-[(5-bromanyl-2-chloranyl-phenyl)methoxy]pyridine-2-carbaldehyde

Formula

C13 H8 Br2 Cl N O2

Formal charge

0

Molecular weight

405.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=Cc1ncc(Br)cc1OCc1cc(Br)ccc1Cl
SMILES CACTVS 3.385 Clc1ccc(Br)cc1COc2cc(Br)cnc2C=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Br)COc2cc(cnc2C=O)Br)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(Br)cc1COc2cc(Br)cnc2C=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1Br)COc2cc(cnc2C=O)Br)Cl

IUPAC InChI

InChI=1S/C13H8Br2ClNO2/c14-9-1-2-11(16)8(3-9)7-19-13-4-10(15)5-17-12(13)6-18/h1-6H,7H2

IUPAC InChI key

OIJLGOGZDMHSIL-UHFFFAOYSA-N
U0R

wwPDB Information

Atom count

27 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-01

Last modified at

2023-06-30

Status

Released

Obsoleted

Not Assigned