Chemical Components in the PDB

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F1A : Summary

Code

F1A

One-letter code

X

Molecule name

2,4,6-trimethylbenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,4,6-trimethylbenzenesulfonamide
OpenEye OEToolkits 1.9.2 2,4,6-trimethylbenzenesulfonamide

Formula

C9 H13 N O2 S

Formal charge

0

Molecular weight

199.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1c(cc(cc1C)C)C
SMILES CACTVS 3.385 Cc1cc(C)c(c(C)c1)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.9.2 Cc1cc(c(c(c1)C)S(=O)(=O)N)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)c(c(C)c1)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cc(c(c(c1)C)S(=O)(=O)N)C

IUPAC InChI

InChI=1S/C9H13NO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H2,10,11,12)

IUPAC InChI key

YECJUZIGFPJWGQ-UHFFFAOYSA-N
F1A

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-30

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned



F1A : Atoms of Molecule

Total Number of Atoms: 26
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 0.024 -0.0070 0.046
2 C2 C C2 N Y N 0 -0.659 1.194 0.025
3 C3 C C3 N Y N 0 -2.041 1.202 -0.014
4 C4 C C4 N Y N 0 -2.739 0.0090 -0.032
5 C5 C C5 N Y N 0 -2.055 -1.192 -0.013
6 C6 C C6 N Y N 0 -0.673 -1.2 0.022
7 C7 C C7 N N N 0 0.102 2.494 0.046
8 C8 C C8 N N N 0 -4.246 0.018 -0.073
9 C9 C C9 N N N 0 0.072 -2.51 0.038
10 H3 H H3 N N N 0 -2.575 2.141 -0.029
11 H5 H H5 N N N 0 -2.601 -2.124 -0.027
12 H71C H H71C N N N 0 0.436 2.735 -0.963
13 H72C H H72C N N N 0 -0.548 3.289 0.413
14 H73C H H73C N N N 0 0.966 2.399 0.702
15 H81C H H81C N N N 0 -4.581 0.02 -1.111
16 H82C H H82C N N N 0 -4.628 -0.87 0.43
17 H83C H H83C N N N 0 -4.617 0.91 0.43
18 H91C H H91C N N N 0 0.335 -2.766 1.064
19 H92C H H92C N N N 0 -0.56 -3.293 -0.381
20 H93C H H93C N N N 0 0.98 -2.418 -0.558
21 HN1 H HN1 N N N 0 2.874 -0.431 -1.888
22 HN2 H HN2 N N N 0 2.078 1.048 -1.922
23 N N N N N N 0 2.321 0.235 -1.451
24 O1 O O1 N N N 0 2.17 -1.341 0.442
25 O2 O O2 N N N 0 2.173 1.125 0.846
26 S S S N N N 0 1.786 -0.018 0.095



F1A : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N S N S sing 1.66 N N
2 S O1 S O doub 1.42 N N
3 S O2 S O doub 1.42 N N
4 S C1 S C sing 1.76 N N
5 C1 C2 C C sing 1.38 N Y
6 C1 C6 C C doub 1.38 N Y
7 C2 C3 C C doub 1.38 N Y
8 C2 C7 C C sing 1.51 N N
9 C3 C4 C C sing 1.38 N Y
10 C4 C5 C C doub 1.38 N Y
11 C4 C8 C C sing 1.51 N N
12 C5 C6 C C sing 1.38 N Y
13 C6 C9 C C sing 1.51 N N
14 N HN1 N H sing 0.97 N N
15 N HN2 N H sing 0.97 N N
16 C3 H3 C H sing 1.08 N N
17 C7 H71C C H sing 1.09 N N
18 C7 H72C C H sing 1.09 N N
19 C7 H73C C H sing 1.09 N N
20 C5 H5 C H sing 1.08 N N
21 C8 H81C C H sing 1.09 N N
22 C8 H82C C H sing 1.09 N N
23 C8 H83C C H sing 1.09 N N
24 C9 H91C C H sing 1.09 N N
25 C9 H92C C H sing 1.09 N N
26 C9 H93C C H sing 1.09 N N



F1A : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
F1A 3zdv Open in New Window Bound ligand 4 1