Chemical Components in the PDB

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UVA : Summary

Code

UVA

One-letter code

X

Molecule name

N-methyl-2-(methylsulfonyl)aniline

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-2-(methylsulfonyl)aniline
OpenEye OEToolkits 2.0.7 ~{N}-methyl-2-methylsulfonyl-aniline

Formula

C8 H11 N O2 S

Formal charge

0

Molecular weight

185.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(S(C)(=O)=O)c(NC)cc1
SMILES CACTVS 3.385 CNc1ccccc1[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CNc1ccccc1S(=O)(=O)C
Canonical SMILES CACTVS 3.385 CNc1ccccc1[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CNc1ccccc1S(=O)(=O)C

IUPAC InChI

InChI=1S/C8H11NO2S/c1-9-7-5-3-4-6-8(7)12(2,10)11/h3-6,9H,1-2H3

IUPAC InChI key

YLDKGNWSSXYUAH-UHFFFAOYSA-N
UVA

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

2020-06-02

Last modified at

2020-06-12

Status

Released

Obsoleted

Not Assigned



UVA : 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 C4 C C1 N Y N 0 1.748 -2.244 0.052
2 C5 C C2 N Y N 0 0.415 -1.879 0.005
3 C6 C C3 N Y N 0 0.065 -0.543 -0.028
4 C7 C C4 N N N 0 -1.924 0.783 1.48
5 N N N1 N N N 0 0.701 1.785 -0.047
6 C C C5 N N N 0 1.744 2.813 -0.032
7 O O O1 N N N 0 -1.71 0.83 -1.179
8 C1 C C6 N Y N 0 1.052 0.433 -0.014
9 C2 C C7 N Y N 0 2.39 0.062 0.034
10 C3 C C8 N Y N 0 2.734 -1.274 0.066
11 O1 O O2 N N N 0 -2.335 -1.315 -0.116
12 S S S1 N N N 0 -1.634 -0.079 -0.089
13 H1 H H1 N N N 0 2.02 -3.289 0.082
14 H2 H H2 N N N 0 -0.352 -2.639 -0.006
15 H3 H H3 N N N 0 -1.267 1.65 1.545
16 H4 H H4 N N N 0 -2.963 1.109 1.529
17 H5 H H5 N N N 0 -1.717 0.107 2.31
18 H6 H H6 N N N 0 -0.234 2.042 -0.08
19 H7 H H7 N N N 0 2.336 2.717 0.878
20 H8 H H8 N N N 0 2.391 2.688 -0.901
21 H9 H H9 N N N 0 1.282 3.8 -0.062
22 H10 H H10 N N N 0 3.161 0.819 0.045
23 H11 H H11 N N N 0 3.774 -1.563 0.103



UVA : 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 C4 C5 C C doub 1.38 N Y
2 C4 C3 C C sing 1.38 N Y
3 C5 C6 C C sing 1.38 N Y
4 O S O S doub 1.42 N N
5 C3 C2 C C doub 1.38 N Y
6 C6 S C S sing 1.76 N N
7 C6 C1 C C doub 1.39 N Y
8 S O1 S O doub 1.42 N N
9 S C7 S C sing 1.81 N N
10 C2 C1 C C sing 1.39 N Y
11 C1 N C N sing 1.4 N N
12 N C N C sing 1.46 N N
13 C4 H1 C H sing 1.08 N N
14 C5 H2 C H sing 1.08 N N
15 C7 H3 C H sing 1.09 N N
16 C7 H4 C H sing 1.09 N N
17 C7 H5 C H sing 1.09 N N
18 N H6 N H sing 0.97 N N
19 C H7 C H sing 1.09 N N
20 C H8 C H sing 1.09 N N
21 C H9 C H sing 1.09 N N
22 C2 H10 C H sing 1.08 N N
23 C3 H11 C H sing 1.08 N N



UVA : Used in PDB Entries

Total Number of PDB Entries: 6
Ligand Code PDB Entry ID Type Total Distinct
UVA 5rjx Open in New Window Bound ligand 1 1
UVA 5rlq Open in New Window Bound ligand 1 1
UVA 5s4n Open in New Window Bound ligand 4 1
UVA 5sni Open in New Window Bound ligand 1 1
UVA 7gou Open in New Window Bound ligand 3 1
UVA 7h4a Open in New Window Bound ligand 1 1