Chemical Components in the PDB

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K0V : Summary

Code

K0V

One-letter code

X

Molecule name

methyl 1-(tert-butylcarbamoyl)piperidine-4-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 1-(tert-butylcarbamoyl)piperidine-4-carboxylate
OpenEye OEToolkits 2.0.6 methyl 1-(~{tert}-butylcarbamoyl)piperidine-4-carboxylate

Formula

C12 H22 N2 O3

Formal charge

0

Molecular weight

242.315 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(C)(C)C)C(=O)N1CCC(CC1)C(OC)=O
SMILES CACTVS 3.385 COC(=O)C1CCN(CC1)C(=O)NC(C)(C)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)NC(=O)N1CCC(CC1)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)C1CCN(CC1)C(=O)NC(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)NC(=O)N1CCC(CC1)C(=O)OC

IUPAC InChI

InChI=1S/C12H22N2O3/c1-12(2,3)13-11(16)14-7-5-9(6-8-14)10(15)17-4/h9H,5-8H2,1-4H3,(H,13,16)

IUPAC InChI key

YNDIZCMKDPECRX-UHFFFAOYSA-N
K0V

wwPDB Information

Atom count

39 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-25

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned



K0V : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -2.501 -0.606 0.168
2 C4 C C1 N N N 0 0.119 -0.78 1.063
3 C5 C C2 N N N 0 0.317 1.712 0.679
4 C6 C C3 N N N 0 1.645 1.48 -0.047
5 C7 C C4 N N N 0 -1.743 0.508 0.131
6 C8 C C5 N N N 0 -3.905 -0.551 -0.248
7 C10 C C6 N N N 0 -3.987 -0.096 -1.707
8 N N N2 N N N 0 -0.483 0.481 0.607
9 C C C7 N N N 0 5.706 -1.14 -0.503
10 O O O1 N N N 0 4.446 -0.999 0.204
11 C1 C C8 N N N 0 3.661 0.031 -0.149
12 C11 C C9 N N N 0 -4.533 -1.939 -0.111
13 C2 C C10 N N N 0 2.338 0.242 0.541
14 C3 C C11 N N N 0 1.449 -0.987 0.332
15 C9 C C12 N N N 0 -4.661 0.441 0.638
16 O1 O O2 N N N 0 4.016 0.79 -1.02
17 O2 O O3 N N N 0 -2.197 1.537 -0.331
18 H1 H H1 N N N 0 -2.117 -1.445 0.467
19 H2 H H2 N N N 0 0.295 -0.733 2.137
20 H3 H H3 N N N 0 -0.554 -1.607 0.839
21 H4 H H4 N N N 0 0.509 1.962 1.722
22 H5 H H5 N N N 0 -0.226 2.528 0.202
23 H6 H H6 N N N 0 1.457 1.32 -1.109
24 H7 H H7 N N N 0 2.287 2.352 0.081
25 H8 H H8 N N N 0 -3.448 -0.803 -2.338
26 H9 H H9 N N N 0 -5.031 -0.055 -2.016
27 H10 H H10 N N N 0 -3.54 0.893 -1.805
28 H11 H H11 N N N 0 6.311 -0.246 -0.35
29 H12 H H12 N N N 0 6.241 -2.01 -0.122
30 H13 H H13 N N N 0 5.513 -1.27 -1.568
31 H14 H H14 N N N 0 -4.474 -2.263 0.928
32 H15 H H15 N N N 0 -5.577 -1.898 -0.42
33 H16 H H16 N N N 0 -3.994 -2.646 -0.742
34 H17 H H17 N N N 0 2.504 0.391 1.608
35 H18 H H18 N N N 0 1.949 -1.87 0.731
36 H19 H H19 N N N 0 1.262 -1.124 -0.733
37 H20 H H20 N N N 0 -4.214 1.43 0.54
38 H21 H H21 N N N 0 -5.706 0.482 0.329
39 H22 H H22 N N N 0 -4.603 0.117 1.678



K0V : Chemical Bonds

Total Number of Bonds: 39
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C doub 1.21 N N
2 C1 O C O sing 1.34 N N
3 C1 C2 C C sing 1.51 N N
4 C6 C5 C C sing 1.53 N N
5 C6 C2 C C sing 1.54 N N
6 C O C O sing 1.45 N N
7 C5 N C N sing 1.47 N N
8 C2 C3 C C sing 1.53 N N
9 C11 C8 C C sing 1.53 N N
10 N1 C8 N C sing 1.47 N N
11 N1 C7 N C sing 1.35 N N
12 N C7 N C sing 1.35 N N
13 N C4 N C sing 1.47 N N
14 C3 C4 C C sing 1.53 N N
15 C8 C10 C C sing 1.53 N N
16 C8 C9 C C sing 1.53 N N
17 C7 O2 C O doub 1.22 N N
18 N1 H1 N H sing 0.97 N N
19 C4 H2 C H sing 1.09 N N
20 C4 H3 C H sing 1.09 N N
21 C5 H4 C H sing 1.09 N N
22 C5 H5 C H sing 1.09 N N
23 C6 H6 C H sing 1.09 N N
24 C6 H7 C H sing 1.09 N N
25 C10 H8 C H sing 1.09 N N
26 C10 H9 C H sing 1.09 N N
27 C10 H10 C H sing 1.09 N N
28 C H11 C H sing 1.09 N N
29 C H12 C H sing 1.09 N N
30 C H13 C H sing 1.09 N N
31 C11 H14 C H sing 1.09 N N
32 C11 H15 C H sing 1.09 N N
33 C11 H16 C H sing 1.09 N N
34 C2 H17 C H sing 1.09 N N
35 C3 H18 C H sing 1.09 N N
36 C3 H19 C H sing 1.09 N N
37 C9 H20 C H sing 1.09 N N
38 C9 H21 C H sing 1.09 N N
39 C9 H22 C H sing 1.09 N N



K0V : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
K0V 5qjg Open in New Window Bound ligand 4 1
K0V 5qr6 Open in New Window Bound ligand 1 1
K0V 5r4k Open in New Window Bound ligand 1 1