Chemical Components in the PDB

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WOJ : Summary

Code

WOJ

One-letter code

X

Molecule name

(3S,4R)-3-methyl-1-(methylsulfonyl)piperidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,4R)-3-methyl-1-(methylsulfonyl)piperidin-4-amine
OpenEye OEToolkits 2.0.7 (3~{S},4~{R})-3-methyl-1-methylsulfonyl-piperidin-4-amine

Formula

C7 H16 N2 O2 S

Formal charge

0

Molecular weight

192.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1CN(CCC1N)S(C)(=O)=O
SMILES CACTVS 3.385 C[CH]1CN(CC[CH]1N)[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CC1CN(CCC1N)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 C[C@H]1CN(CC[C@H]1N)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1CN(CC[C@H]1N)S(=O)(=O)C

IUPAC InChI

InChI=1S/C7H16N2O2S/c1-6-5-9(12(2,10)11)4-3-7(6)8/h6-7H,3-5,8H2,1-2H3/t6-,7+/m0/s1

IUPAC InChI key

FRNHPJXWQSBQMR-NKWVEPMBSA-N
WOJ

wwPDB Information

Atom count

28 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-30

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned



WOJ : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N N N 0 1.587 -1.549 0.887
2 C02 C C2 S N N 0 1.752 -0.976 -0.522
3 C03 C C3 N N N 0 0.373 -0.781 -1.159
4 C05 C C4 N N N 0 0.281 1.553 -0.19
5 C06 C C5 N N N 0 1.663 1.332 0.436
6 C07 C C6 R N N 0 2.47 0.374 -0.443
7 C12 C C7 N N N 0 -2.995 0.445 -1.131
8 N04 N N1 N N N 0 -0.356 0.247 -0.403
9 N08 N N2 N N N 0 3.806 0.185 0.137
10 O10 O O1 N N N 0 -1.988 0.811 1.312
11 O11 O O2 N N N 0 -1.898 -1.473 0.365
12 S09 S S1 N N N 0 -1.869 -0.062 0.197
13 H1 H H1 N N N 0 1.075 -2.51 0.831
14 H2 H H2 N N N 0 2.569 -1.687 1.34
15 H3 H H3 N N N 0 1.0 -0.86 1.493
16 H4 H H4 N N N 0 2.339 -1.665 -1.129
17 H5 H H5 N N N 0 0.491 -0.458 -2.194
18 H6 H H6 N N N 0 -0.179 -1.72 -1.13
19 H7 H H7 N N N 0 -0.332 2.155 0.481
20 H8 H H8 N N N 0 0.391 2.066 -1.146
21 H9 H H9 N N N 0 2.185 2.286 0.511
22 H10 H H10 N N N 0 1.547 0.901 1.431
23 H11 H H11 N N N 0 2.565 0.793 -1.445
24 H12 H H12 N N N 0 -2.786 -0.139 -2.027
25 H13 H H13 N N N 0 -4.025 0.275 -0.818
26 H14 H H14 N N N 0 -2.851 1.504 -1.345
27 H15 H H15 N N N 0 4.301 1.062 0.198
28 H16 H H16 N N N 0 3.748 -0.262 1.039



WOJ : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C05 C06 C C sing 1.53 N N
2 C05 N04 C N sing 1.47 N N
3 C06 C07 C C sing 1.53 N N
4 C12 S09 C S sing 1.81 N N
5 C07 N08 C N sing 1.47 N N
6 C07 C02 C C sing 1.53 N N
7 O11 S09 O S doub 1.42 N N
8 N04 S09 N S sing 1.66 N N
9 N04 C03 N C sing 1.47 N N
10 S09 O10 S O doub 1.42 N N
11 C03 C02 C C sing 1.53 N N
12 C02 C01 C C sing 1.53 N N
13 C01 H1 C H sing 1.09 N N
14 C01 H2 C H sing 1.09 N N
15 C01 H3 C H sing 1.09 N N
16 C02 H4 C H sing 1.09 N N
17 C03 H5 C H sing 1.09 N N
18 C03 H6 C H sing 1.09 N N
19 C05 H7 C H sing 1.09 N N
20 C05 H8 C H sing 1.09 N N
21 C06 H9 C H sing 1.09 N N
22 C06 H10 C H sing 1.09 N N
23 C07 H11 C H sing 1.09 N N
24 C12 H12 C H sing 1.09 N N
25 C12 H13 C H sing 1.09 N N
26 C12 H14 C H sing 1.09 N N
27 N08 H15 N H sing 1.01 N N
28 N08 H16 N H sing 1.01 N N



WOJ : Used in PDB Entries

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