Chemical Components in the PDB

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5NS : Summary

Code

5NS

One-letter code

X

Molecule name

5-aminonaphthalene-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 5-aminonaphthalene-1-sulfonic acid
OpenEye OEToolkits 1.5.0 5-aminonaphthalene-1-sulfonic acid

Formula

C10 H9 N O3 S

Formal charge

0

Molecular weight

223.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)c1cccc2c1cccc2N
SMILES CACTVS 3.341 Nc1cccc2c1cccc2[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cccc2S(=O)(=O)O)c(c1)N
Canonical SMILES CACTVS 3.341 Nc1cccc2c1cccc2[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cccc2S(=O)(=O)O)c(c1)N

IUPAC InChI

InChI=1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)

IUPAC InChI key

DQNAQOYOSRJXFZ-UHFFFAOYSA-N
5NS

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



5NS : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 0.645 1.958 -0.024
2 C2 C C2 N Y N 0 -0.587 2.608 0.005
3 C3 C C3 N Y N 0 -1.751 1.902 0.02
4 C4 C C4 N Y N 0 -1.714 0.499 0.007
5 C5 C C5 N Y N 0 -0.462 -0.163 -0.023
6 C6 C C6 N Y N 0 0.72 0.599 -0.044
7 C9 C C9 N Y N 0 -1.582 -2.281 -0.023
8 C10 C C10 N Y N 0 -0.422 -1.567 -0.038
9 O14 O O14 N N N 0 2.625 -0.601 1.349
10 S11 S S11 N N N 0 2.289 -0.201 -0.081
11 O12 O O12 N N N 0 2.105 -1.411 -0.803
12 O13 O O13 N N N 0 3.236 0.79 -0.454
13 C8 C C8 N Y N 0 -2.818 -1.642 0.007
14 C7 C C7 N Y N 0 -2.9 -0.266 0.022
15 N15 N N15 N N N 0 -4.142 0.364 0.052
16 H1 H H1 N N N 0 1.554 2.541 -0.036
17 H2 H H2 N N N 0 -0.619 3.688 0.015
18 H3 H H3 N N N 0 -2.699 2.419 0.044
19 H9 H H9 N N N 0 -1.542 -3.36 -0.034
20 H10 H H10 N N N 0 0.528 -2.081 -0.061
21 HO14 H HO14 N N N 0 3.475 -1.052 1.441
22 H8 H H8 N N N 0 -3.723 -2.231 0.018
23 HN15 H HN15 N N N 0 -4.195 1.333 0.062
24 HN1A H HN1A N N N 0 -4.954 -0.166 0.062



5NS : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C6 C1 C C doub 1.36 N Y
2 C1 C2 C C sing 1.39 N Y
3 C1 H1 C H sing 1.08 N N
4 C2 C3 C C doub 1.36 N Y
5 C2 H2 C H sing 1.08 N N
6 C4 C3 C C sing 1.4 N Y
7 C3 H3 C H sing 1.08 N N
8 C5 C4 C C sing 1.42 N Y
9 C4 C7 C C doub 1.41 N Y
10 C6 C5 C C sing 1.41 N Y
11 C10 C5 C C doub 1.4 N Y
12 S11 C6 S C sing 1.76 N N
13 C10 C9 C C sing 1.36 N Y
14 C9 C8 C C doub 1.39 N Y
15 C9 H9 C H sing 1.08 N N
16 C10 H10 C H sing 1.08 N N
17 O14 S11 O S sing 1.52 N N
18 O14 HO14 O H sing 0.97 N N
19 O13 S11 O S doub 1.42 N N
20 O12 S11 O S doub 1.42 N N
21 C8 C7 C C sing 1.38 N Y
22 C8 H8 C H sing 1.08 N N
23 C7 N15 C N sing 1.39 N N
24 N15 HN15 N H sing 0.97 N N
25 N15 HN1A N H sing 0.97 N N



5NS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
5NS 3cft Open in New Window Bound ligand 3 1