Chemical Components in the PDB

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07K : Summary

Code

07K

One-letter code

X

Molecule name

8-methylquinolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 8-methylquinolin-4-amine
OpenEye OEToolkits 1.7.2 8-methylquinolin-4-amine

Formula

C10 H10 N2

Formal charge

0

Molecular weight

158.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ccc(c2cccc(c12)C)N
SMILES CACTVS 3.370 Cc1cccc2c(N)ccnc12
SMILES OpenEye OEToolkits 1.7.2 Cc1cccc2c1nccc2N
Canonical SMILES CACTVS 3.370 Cc1cccc2c(N)ccnc12
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1cccc2c1nccc2N

IUPAC InChI

InChI=1S/C10H10N2/c1-7-3-2-4-8-9(11)5-6-12-10(7)8/h2-6H,1H3,(H2,11,12)

IUPAC InChI key

TVZPXEZTWRAIID-UHFFFAOYSA-N
07K

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-29

Last modified at

2011-10-21

Status

Released

Obsoleted

Not Assigned



07K : 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 C10 C C10 N Y N 0 1.377 -2.088 0.001
2 C01 C C01 N Y N 0 -0.451 -0.549 0.0
3 C02 C C02 N Y N 0 0.461 0.534 -0.001
4 N03 N N03 N Y N 0 0.005 1.791 0.0
5 C04 C C04 N Y N 0 -1.281 2.059 0.0
6 C05 C C05 N Y N 0 -2.238 1.054 0.001
7 C06 C C06 N Y N 0 -1.839 -0.274 0.0
8 N07 N N07 N N N 0 -2.771 -1.301 0.0
9 C08 C C08 N Y N 0 1.84 0.264 0.0
10 C09 C C09 N Y N 0 2.277 -1.026 0.0
11 C11 C C11 N Y N 0 0.033 -1.865 0.0
12 C12 C C12 N N N 0 2.833 1.398 0.0
13 H1 H H1 N N N 0 1.748 -3.102 -0.003
14 H2 H H2 N N N 0 -1.602 3.089 0.001
15 H3 H H3 N N N 0 -3.288 1.305 0.001
16 H4 H H4 N N N 0 -2.476 -2.224 -0.001
17 H5 H H5 N N N 0 -3.719 -1.095 0.0
18 H6 H H6 N N N 0 3.338 -1.228 0.001
19 H7 H H7 N N N 0 -0.656 -2.696 0.0
20 H8 H H8 N N N 0 3.072 1.672 1.027
21 H9 H H9 N N N 0 3.742 1.085 -0.513
22 H10 H H10 N N N 0 2.403 2.257 -0.515



07K : 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 C10 C11 C C doub 1.36 N Y
2 C10 C09 C C sing 1.39 N Y
3 C11 C01 C C sing 1.4 N Y
4 N07 C06 N C sing 1.39 N N
5 C09 C08 C C doub 1.36 N Y
6 C01 C06 C C doub 1.41 N Y
7 C01 C02 C C sing 1.42 N Y
8 C06 C05 C C sing 1.39 N Y
9 C08 C02 C C sing 1.41 N Y
10 C08 C12 C C sing 1.51 N N
11 C02 N03 C N doub 1.34 N Y
12 C05 C04 C C doub 1.39 N Y
13 N03 C04 N C sing 1.31 N Y
14 C10 H1 C H sing 1.08 N N
15 C04 H2 C H sing 1.08 N N
16 C05 H3 C H sing 1.08 N N
17 N07 H4 N H sing 0.97 N N
18 N07 H5 N H sing 0.97 N N
19 C09 H6 C H sing 1.08 N N
20 C11 H7 C H sing 1.08 N N
21 C12 H8 C H sing 1.09 N N
22 C12 H9 C H sing 1.09 N N
23 C12 H10 C H sing 1.09 N N



07K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
07K 3u0e Open in New Window Bound ligand 1 1