Chemical Components in the PDB

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JB5 : Summary

Code

JB5

One-letter code

X

Molecule name

quinoxalin-6-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 quinoxalin-6-amine

Formula

C8 H7 N3

Formal charge

0

Molecular weight

145.161 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccc2nccnc2c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1N)nccn2
Canonical SMILES CACTVS 3.385 Nc1ccc2nccnc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1N)nccn2

IUPAC InChI

InChI=1S/C8H7N3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,9H2

IUPAC InChI key

MSGRFBKVMUKEGZ-UHFFFAOYSA-N
JB5

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-13

Last modified at

2020-02-21

Status

Released

Obsoleted

Not Assigned



JB5 : Atoms of Molecule

Total Number of Atoms: 18
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 0.294 -0.624 0.001
2 N01 N N1 N N N 0 -3.385 -0.66 0.0
3 C02 C C2 N Y N 0 -2.071 -0.195 0.0
4 C03 C C3 N Y N 0 -1.823 1.184 0.0
5 C04 C C4 N Y N 0 -0.552 1.665 -0.001
6 C05 C C5 N Y N 0 0.536 0.773 0.0
7 N06 N N2 N Y N 0 1.794 1.224 0.0
8 C07 C C6 N Y N 0 2.793 0.371 0.001
9 C08 C C7 N Y N 0 2.556 -1.005 0.002
10 N09 N N3 N Y N 0 1.328 -1.474 -0.004
11 C11 C C8 N Y N 0 -1.028 -1.095 0.001
12 H1 H H1 N N N 0 -4.123 -0.03 0.0
13 H2 H H2 N N N 0 -3.562 -1.614 0.001
14 H3 H H3 N N N 0 -2.654 1.875 -0.001
15 H4 H H4 N N N 0 -0.378 2.731 -0.001
16 H5 H H5 N N N 0 3.809 0.737 0.0
17 H6 H H6 N N N 0 3.39 -1.691 0.002
18 H7 H H7 N N N 0 -1.227 -2.157 0.002



JB5 : Chemical Bonds

Total Number of Bonds: 19
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C07 N06 C N doub 1.31 N Y
2 C07 C08 C C sing 1.4 N Y
3 N06 C05 N C sing 1.34 N Y
4 C08 N09 C N doub 1.31 N Y
5 C05 C04 C C sing 1.41 N Y
6 C05 C10 C C doub 1.42 N Y
7 N09 C10 N C sing 1.34 N Y
8 C04 C03 C C doub 1.36 N Y
9 C10 C11 C C sing 1.4 N Y
10 C03 C02 C C sing 1.4 N Y
11 C11 C02 C C doub 1.38 N Y
12 C02 N01 C N sing 1.39 N N
13 N01 H1 N H sing 0.97 N N
14 N01 H2 N H sing 0.97 N N
15 C03 H3 C H sing 1.08 N N
16 C04 H4 C H sing 1.08 N N
17 C07 H5 C H sing 1.08 N N
18 C08 H6 C H sing 1.08 N N
19 C11 H7 C H sing 1.08 N N



JB5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JB5 6qol Open in New Window Bound ligand 2 1