Chemical Components in the PDB

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7UE : Summary

Code

7UE

One-letter code

X

Molecule name

5-pyrrol-1-ylpyridine-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-pyrrol-1-ylpyridine-3-carboxylic acid

Formula

C10 H8 N2 O2

Formal charge

0

Molecular weight

188.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cncc(c1)n2cccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccn(c1)c2cc(cnc2)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cncc(c1)n2cccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccn(c1)c2cc(cnc2)C(=O)O

IUPAC InChI

InChI=1S/C10H8N2O2/c13-10(14)8-5-9(7-11-6-8)12-3-1-2-4-12/h1-7H,(H,13,14)

IUPAC InChI key

MBHJQDUXANKYCO-UHFFFAOYSA-N
7UE

wwPDB Information

Atom count

22 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-01

Last modified at

2022-09-02

Status

Released

Obsoleted

Not Assigned



7UE : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N Y N 0 -0.639 -0.443 -0.001
2 C02 C C2 N Y N 0 0.437 0.437 0.0
3 C03 C C3 N Y N 0 1.73 -0.099 0.0
4 C09 C C9 N Y N 0 -3.662 1.428 -0.001
5 C04 C C4 N Y N 0 1.886 -1.487 -0.001
6 C05 C C5 N Y N 0 -0.395 -1.811 0.005
7 C06 C C6 N Y N 0 -4.152 0.106 -0.002
8 C07 C C7 N Y N 0 -3.086 -0.72 -0.002
9 C08 C C8 N Y N 0 -2.316 1.36 0.005
10 C10 C C10 N N N 0 2.91 0.789 0.0
11 N01 N N1 N Y N 0 0.837 -2.281 -0.001
12 N02 N N2 N Y N 0 -1.954 0.044 -0.001
13 O01 O O1 N N N 0 2.763 1.995 0.0
14 O02 O O2 N N N 0 4.15 0.262 0.0
15 H1 H H1 N N N 0 0.28 1.505 -0.001
16 H2 H H2 N N N 0 2.879 -1.912 -0.005
17 H3 H H3 N N N 0 -1.227 -2.499 0.009
18 H4 H H4 N N N 0 -5.19 -0.191 -0.006
19 H5 H H5 N N N 0 -3.121 -1.8 -0.001
20 H6 H H6 N N N 0 -1.64 2.203 0.007
21 H7 H H7 N N N 0 -4.257 2.329 -0.005
22 H8 H H8 N N N 0 4.891 0.883 0.0



7UE : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O01 C10 O C doub 1.21 N N
2 C04 N01 C N doub 1.32 N Y
3 C04 C03 C C sing 1.4 N Y
4 N01 C05 N C sing 1.32 N Y
5 C10 C03 C C sing 1.48 N N
6 C10 O02 C O sing 1.35 N N
7 C03 C02 C C doub 1.4 N Y
8 C05 C01 C C doub 1.39 N Y
9 C02 C01 C C sing 1.39 N Y
10 C01 N02 C N sing 1.4 N N
11 N02 C07 N C sing 1.37 N Y
12 N02 C08 N C sing 1.36 N Y
13 C07 C06 C C doub 1.35 N Y
14 C08 C09 C C doub 1.35 N Y
15 C06 C09 C C sing 1.41 N Y
16 C02 H1 C H sing 1.08 N N
17 C04 H2 C H sing 1.08 N N
18 C05 H3 C H sing 1.08 N N
19 C06 H4 C H sing 1.08 N N
20 C07 H5 C H sing 1.08 N N
21 C08 H6 C H sing 1.08 N N
22 C09 H7 C H sing 1.08 N N
23 O02 H8 O H sing 0.97 N N



7UE : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7UE 7plk Open in New Window Bound ligand 1 1