Chemical Components in the PDB

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U1J : Summary

Code

U1J

One-letter code

X

Molecule name

5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
OpenEye OEToolkits 2.0.7 5-bromanyl-3-[(4-methyl-3-nitro-phenyl)methoxy]pyridine-2-carbaldehyde

Formula

C14 H11 Br N2 O4

Formal charge

0

Molecular weight

351.152 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=Cc1ncc(Br)cc1OCc1ccc(C)c(c1)[N+]([O-])=O
SMILES CACTVS 3.385 Cc1ccc(COc2cc(Br)cnc2C=O)cc1[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1[N+](=O)[O-])COc2cc(cnc2C=O)Br
Canonical SMILES CACTVS 3.385 Cc1ccc(COc2cc(Br)cnc2C=O)cc1[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1[N+](=O)[O-])COc2cc(cnc2C=O)Br

IUPAC InChI

InChI=1S/C14H11BrN2O4/c1-9-2-3-10(4-13(9)17(19)20)8-21-14-5-11(15)6-16-12(14)7-18/h2-7H,8H2,1H3

IUPAC InChI key

IEPAGAQTUCUSCM-UHFFFAOYSA-N
U1J

wwPDB Information

Atom count

32 (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