Chemical Components in the PDB

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7CD : Summary

Code

7CD

One-letter code

X

Molecule name

1-(naphthalen-1-yl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(naphthalen-1-yl)methanamine
OpenEye OEToolkits 2.0.6 naphthalen-1-ylmethanamine

Formula

C11 H11 N

Formal charge

0

Molecular weight

157.212 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(c2c1cccc2)CN
SMILES CACTVS 3.385 NCc1cccc2ccccc12
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)cccc2CN
Canonical SMILES CACTVS 3.385 NCc1cccc2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)cccc2CN

IUPAC InChI

InChI=1S/C11H11N/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8,12H2

IUPAC InChI key

NVSYANRBXPURRQ-UHFFFAOYSA-N

Is part of

7J1 , 7J0 , 7HZ , 7HJ , 7HY
7CD

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-03

Last modified at

2017-01-06

Status

Released

Obsoleted

Not Assigned



7CD : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C11 C C1 N Y N 0 -0.626 -2.147 0.157
2 C10 C C2 N Y N 0 0.697 -2.441 0.032
3 C12 C C3 N Y N 0 -1.053 -0.811 0.067
4 C14 C C4 N Y N 0 -0.522 1.547 -0.239
5 C13 C C5 N Y N 0 -0.095 0.211 -0.148
6 C15 C C6 N Y N 0 -1.845 1.841 -0.119
7 N06 N N2 N N N 0 2.613 1.597 0.779
8 C07 C C10 N N N 0 2.296 0.941 -0.497
9 C08 C C11 N Y N 0 1.263 -0.131 -0.268
10 C09 C C12 N Y N 0 1.638 -1.436 -0.18
11 C16 C C13 N Y N 0 -2.787 0.835 0.093
12 C17 C C14 N Y N 0 -2.411 -0.469 0.186
13 H1 H H1 N N N 0 -1.345 -2.937 0.321
14 H2 H H2 N N N 0 1.021 -3.469 0.098
15 H3 H H3 N N N 0 0.197 2.336 -0.403
16 H4 H H4 N N N 0 -2.17 2.868 -0.189
17 H7 H H7 N N N 0 2.917 0.923 1.466
18 H8 H H8 N N N 0 1.906 1.679 -1.197
19 H9 H H9 N N N 0 3.2 0.492 -0.909
20 H10 H H10 N N N 0 2.682 -1.697 -0.276
21 H11 H H11 N N N 0 -3.831 1.096 0.184
22 H12 H H12 N N N 0 -3.152 -1.237 0.35
23 H5 H H5 N N Y 0 3.305 2.32 0.652



7CD : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N06 C07 N C sing 1.47 N N
2 C07 C08 C C sing 1.51 N N
3 C14 C15 C C doub 1.36 N Y
4 C14 C13 C C sing 1.41 N Y
5 C15 C16 C C sing 1.39 N Y
6 C08 C13 C C doub 1.41 N Y
7 C08 C09 C C sing 1.36 N Y
8 C13 C12 C C sing 1.42 N Y
9 C16 C17 C C doub 1.36 N Y
10 C09 C10 C C doub 1.39 N Y
11 C12 C17 C C sing 1.41 N Y
12 C12 C11 C C doub 1.41 N Y
13 C10 C11 C C sing 1.36 N Y
14 C11 H1 C H sing 1.08 N N
15 C10 H2 C H sing 1.08 N N
16 C14 H3 C H sing 1.08 N N
17 C15 H4 C H sing 1.08 N N
18 N06 H7 N H sing 1.01 N N
19 C07 H8 C H sing 1.09 N N
20 C07 H9 C H sing 1.09 N N
21 C09 H10 C H sing 1.08 N N
22 C16 H11 C H sing 1.08 N N
23 C17 H12 C H sing 1.08 N N
24 N06 H5 N H sing 1.01 N N



7CD : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct
7CD 5ts0 Open in New Window Sub-component 14 1
7CD 5try Open in New Window Sub-component 14 1
7CD 5trs Open in New Window Sub-component 14 1
7CD 5trg Open in New Window Sub-component 14 1
7CD 5trr Open in New Window Sub-component 14 1