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

2024-09-27

Status

Released

Obsoleted

Not Assigned



U1J : Atoms of Molecule

Total Number of Atoms: 32
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 3.46 -0.143 -0.081
2 C15 C C2 N N N 0 1.071 3.311 -0.143
3 C17 C C3 N Y N 0 -2.909 -0.557 -0.387
4 C01 C C4 N N N 0 -6.293 -0.194 1.246
5 C02 C C5 N Y N 0 -4.802 -0.29 1.055
6 C03 C C6 N Y N 0 -3.957 -0.199 2.146
7 C04 C C7 N Y N 0 -2.59 -0.294 1.971
8 C05 C C8 N Y N 0 -2.065 -0.466 0.704
9 C06 C C9 N N N 0 -0.573 -0.556 0.512
10 C08 C C10 N Y N 0 1.298 0.848 0.101
11 C09 C C11 N Y N 0 2.099 -0.291 0.12
12 C12 C C12 N Y N 0 3.987 1.126 -0.289
13 C14 C C13 N Y N 0 1.898 2.096 -0.119
14 C18 C C14 N Y N 0 -4.278 -0.469 -0.212
15 N13 N N1 N Y N 0 3.213 2.187 -0.302
16 N19 N N2 N N N 1 -5.181 -0.567 -1.38
17 O07 O O1 N N N 0 -0.041 0.752 0.293
18 O16 O O2 N N N 0 1.587 4.392 -0.333
19 O20 O O3 N N N 0 -4.917 -1.328 -2.293
20 O21 O O4 N N N -1 -6.19 0.114 -1.428
21 BR11 BR BR1 N N N 0 4.596 -1.655 -0.066
22 H1 H H1 N N Y 0 0.004 3.241 0.008
23 H2 H H2 N N N 0 -2.499 -0.692 -1.377
24 H3 H H3 N N N 0 -6.617 0.831 1.069
25 H4 H H4 N N N 0 -6.794 -0.86 0.543
26 H5 H H5 N N N 0 -6.549 -0.485 2.266
27 H6 H H6 N N N 0 -4.367 -0.059 3.135
28 H7 H H7 N N N 0 -1.93 -0.223 2.823
29 H8 H H8 N N N 0 -0.118 -0.99 1.402
30 H9 H H9 N N N 0 -0.355 -1.186 -0.351
31 H10 H H10 N N N 0 1.668 -1.267 0.287
32 H11 H H11 N N N 0 5.049 1.242 -0.442



U1J : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O21 N19 O N sing 1.22 N N
2 O20 N19 O N doub 1.22 N N
3 N19 C18 N C sing 1.48 N N
4 C01 C02 C C sing 1.51 N N
5 C18 C02 C C doub 1.38 N Y
6 C18 C17 C C sing 1.38 N Y
7 C02 C03 C C sing 1.38 N Y
8 C17 C05 C C doub 1.38 N Y
9 C03 C04 C C doub 1.38 N Y
10 C05 C04 C C sing 1.38 N Y
11 C05 C06 C C sing 1.51 N N
12 C06 O07 C O sing 1.43 N N
13 O07 C08 O C sing 1.36 N N
14 C08 C09 C C doub 1.39 N Y
15 C08 C14 C C sing 1.4 N Y
16 C09 C10 C C sing 1.38 N Y
17 C15 C14 C C sing 1.47 N N
18 C15 O16 C O doub 1.21 N N
19 C14 N13 C N doub 1.33 N Y
20 C10 BR11 C BR sing 1.89 N N
21 C10 C12 C C doub 1.39 N Y
22 N13 C12 N C sing 1.31 N Y
23 C15 H1 C H sing 1.08 N N
24 C17 H2 C H sing 1.08 N N
25 C01 H3 C H sing 1.09 N N
26 C01 H4 C H sing 1.09 N N
27 C01 H5 C H sing 1.09 N N
28 C03 H6 C H sing 1.08 N N
29 C04 H7 C H sing 1.08 N N
30 C06 H8 C H sing 1.09 N N
31 C06 H9 C H sing 1.09 N N
32 C09 H10 C H sing 1.08 N N
33 C12 H11 C H sing 1.08 N N



U1J : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
U1J 8die Open in New Window Bound ligand 2 1