Chemical Components in the PDB

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U1R : Summary

Code

U1R

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde
OpenEye OEToolkits 2.0.7 5-bromanyl-3-(naphthalen-2-ylmethoxy)pyridine-2-carbaldehyde

Formula

C17 H12 Br N O2

Formal charge

0

Molecular weight

342.187 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=Cc1ncc(Br)cc1OCc1cc2ccccc2cc1
SMILES CACTVS 3.385 Brc1cnc(C=O)c(OCc2ccc3ccccc3c2)c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2cc(ccc2c1)COc3cc(cnc3C=O)Br
Canonical SMILES CACTVS 3.385 Brc1cnc(C=O)c(OCc2ccc3ccccc3c2)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2cc(ccc2c1)COc3cc(cnc3C=O)Br

IUPAC InChI

InChI=1S/C17H12BrNO2/c18-15-8-17(16(10-20)19-9-15)21-11-12-5-6-13-3-1-2-4-14(13)7-12/h1-10H,11H2

IUPAC InChI key

ISBGRJXSCWCLKR-UHFFFAOYSA-N
U1R

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-02

Last modified at

2023-06-23

Status

Released

Obsoleted

Not Assigned