Chemical Components in the PDB

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15O : Summary

Code

15O

One-letter code

X

Molecule name

1-chloronaphthalene

Systematic names

ProgramVersionName
ACDLabs 12.01 1-chloronaphthalene
OpenEye OEToolkits 1.7.6 1-chloranylnaphthalene

Formula

C10 H7 Cl

Formal charge

0

Molecular weight

162.616 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2cccc1ccccc12
SMILES CACTVS 3.370 Clc1cccc2ccccc12
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cccc2Cl
Canonical SMILES CACTVS 3.370 Clc1cccc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cccc2Cl

IUPAC InChI

InChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

IUPAC InChI key

JTPNRXUCIXHOKM-UHFFFAOYSA-N
15O

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

2012-10-15

Last modified at

2013-10-11

Status

Released

Obsoleted

Not Assigned



15O : 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 C01 C C01 N Y N 0 2.866 0.841 0.0010
2 C02 C C02 N Y N 0 1.906 1.851 0.0
3 C03 C C03 N Y N 0 0.577 1.555 0.0
4 C04 C C04 N Y N 0 0.164 0.213 0.0
5 C05 C C05 N Y N 0 1.141 -0.815 -0.0010
6 C06 C C06 N Y N 0 2.503 -0.471 0.0
7 C07 C C07 N Y N 0 0.727 -2.158 0.0
8 C08 C C08 N Y N 0 -0.601 -2.455 0.0010
9 C09 C C09 N Y N 0 -1.562 -1.445 0.0
10 C10 C C10 N Y N 0 -1.199 -0.132 0.0
11 CL1 CL CL1 N N N 0 -2.414 1.108 0.0
12 H1 H H1 N N N 0 3.914 1.103 -0.0040
13 H2 H H2 N N N 0 2.221 2.884 0.0010
14 H3 H H3 N N N 0 -0.156 2.349 0.0010
15 H4 H H4 N N N 0 3.258 -1.243 -0.0040
16 H5 H H5 N N N 0 1.46 -2.951 -0.0010
17 H6 H H6 N N N 0 -0.915 -3.488 0.0010
18 H7 H H7 N N N 0 -2.609 -1.708 0.0



15O : 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 CL1 C10 CL C sing 1.74 N N
2 C10 C09 C C doub 1.36 N Y
3 C10 C04 C C sing 1.41 N Y
4 C03 C04 C C doub 1.4 N Y
5 C03 C02 C C sing 1.36 N Y
6 C09 C08 C C sing 1.39 N Y
7 C04 C05 C C sing 1.42 N Y
8 C02 C01 C C doub 1.39 N Y
9 C08 C07 C C doub 1.36 N Y
10 C05 C07 C C sing 1.41 N Y
11 C05 C06 C C doub 1.4 N Y
12 C01 C06 C C sing 1.36 N Y
13 C01 H1 C H sing 1.08 N N
14 C02 H2 C H sing 1.08 N N
15 C03 H3 C H sing 1.08 N N
16 C06 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 C09 H7 C H sing 1.08 N N



15O : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
15O 4hjl Open in New Window Bound ligand 1 1