Chemical Components in the PDB

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8CH : Summary

Code

8CH

One-letter code

X

Molecule name

methyl (2S,3R)-1-(methanesulfonyl)-3-methylpiperidine-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (2S,3R)-1-(methanesulfonyl)-3-methylpiperidine-2-carboxylate
OpenEye OEToolkits 2.0.7 methyl (2~{S},3~{R})-3-methyl-1-methylsulfonyl-piperidine-2-carboxylate

Formula

C9 H17 N O4 S

Formal charge

0

Molecular weight

235.301 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC1CCCN(C1C(=O)OC)S(=O)(C)=O
SMILES CACTVS 3.385 COC(=O)[CH]1[CH](C)CCCN1[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CC1CCCN(C1C(=O)OC)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 COC(=O)[C@@H]1[C@H](C)CCCN1[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CCCN([C@@H]1C(=O)OC)S(=O)(=O)C

IUPAC InChI

InChI=1S/C9H17NO4S/c1-7-5-4-6-10(15(3,12)13)8(7)9(11)14-2/h7-8H,4-6H2,1-3H3/t7-,8+/m1/s1

IUPAC InChI key

HLMYNIFJGFTOOM-SFYZADRCSA-N
8CH

wwPDB Information

Atom count

32 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-14

Last modified at

2021-09-17

Status

Released

Obsoleted

Not Assigned



8CH : Atoms of Molecule

Total Number of Atoms: 32
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 N N N 0 2.234 0.275 -0.876
2 C15 C C2 N N N 0 2.192 -2.172 -0.376
3 C01 C C3 N N N 0 0.712 -1.745 1.593
4 C02 C C4 R N N 0 0.74 -2.067 0.097
5 C03 C C5 S N N 0 0.033 -0.952 -0.679
6 C04 C C6 N N N 0 -1.355 -0.754 -0.127
7 O05 O O1 N N N 0 -2.424 -1.117 -0.853
8 C06 C C7 N N N 0 -3.731 -0.897 -0.259
9 O07 O O2 N N N 0 -1.506 -0.268 0.969
10 N08 N N1 N N N 0 0.805 0.289 -0.534
11 S09 S S1 N N N 0 0.08 1.677 0.004
12 O10 O O3 N N N 0 -1.27 1.555 -0.424
13 C11 C C8 N N N 0 0.186 1.572 1.812
14 O12 O O4 N N N 0 0.912 2.72 -0.485
15 C14 C C9 N N N 0 2.917 -0.853 -0.097
16 H1 H H1 N N N 0 2.353 0.104 -1.946
17 H2 H H2 N N N 0 2.686 1.23 -0.606
18 H3 H H3 N N N 0 2.69 -2.981 0.158
19 H4 H H4 N N N 0 2.211 -2.377 -1.446
20 H5 H H5 N N N 0 1.221 -0.797 1.769
21 H6 H H6 N N N 0 -0.322 -1.671 1.929
22 H7 H H7 N N N 0 1.218 -2.537 2.145
23 H8 H H8 N N N 0 0.23 -3.014 -0.08
24 H9 H H9 N N N 0 -0.028 -1.223 -1.733
25 H10 H H10 N N N 0 -4.505 -1.233 -0.948
26 H11 H H11 N N N 0 -3.805 -1.458 0.673
27 H12 H H12 N N N 0 -3.862 0.166 -0.055
28 H13 H H13 N N N 0 -0.273 2.455 2.255
29 H14 H H14 N N N 0 -0.337 0.679 2.155
30 H15 H H15 N N N 0 1.233 1.517 2.111
31 H16 H H16 N N N 0 3.957 -0.936 -0.412
32 H17 H H17 N N N 0 2.877 -0.635 0.971



8CH : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 S09 C S sing 1.81 N N
2 C06 O05 C O sing 1.45 N N
3 O10 S09 O S doub 1.42 N N
4 S09 O12 S O doub 1.42 N N
5 S09 N08 S N sing 1.66 N N
6 O05 C04 O C sing 1.34 N N
7 O07 C04 O C doub 1.21 N N
8 C04 C03 C C sing 1.51 N N
9 N08 C03 N C sing 1.47 N N
10 N08 C13 N C sing 1.47 N N
11 C03 C02 C C sing 1.53 N N
12 C13 C14 C C sing 1.53 N N
13 C02 C01 C C sing 1.53 N N
14 C02 C15 C C sing 1.53 N N
15 C14 C15 C C sing 1.53 N N
16 C13 H1 C H sing 1.09 N N
17 C13 H2 C H sing 1.09 N N
18 C15 H3 C H sing 1.09 N N
19 C15 H4 C H sing 1.09 N N
20 C01 H5 C H sing 1.09 N N
21 C01 H6 C H sing 1.09 N N
22 C01 H7 C H sing 1.09 N N
23 C02 H8 C H sing 1.09 N N
24 C03 H9 C H sing 1.09 N N
25 C06 H10 C H sing 1.09 N N
26 C06 H11 C H sing 1.09 N N
27 C06 H12 C H sing 1.09 N N
28 C11 H13 C H sing 1.09 N N
29 C11 H14 C H sing 1.09 N N
30 C11 H15 C H sing 1.09 N N
31 C14 H16 C H sing 1.09 N N
32 C14 H17 C H sing 1.09 N N



8CH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8CH 5sc6 Open in New Window Bound ligand 1 1