Chemical Components in the PDB

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12K : Summary

Code

12K

One-letter code

X

Molecule name

(1-methylcyclohexyl)carbamic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1-methylcyclohexyl)carbamic acid
OpenEye OEToolkits 1.7.6 (1-methylcyclohexyl)carbamic acid

Formula

C8 H15 N O2

Formal charge

0

Molecular weight

157.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)NC1(CCCCC1)C
SMILES CACTVS 3.370 CC1(CCCCC1)NC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1(CCCCC1)NC(=O)O
Canonical SMILES CACTVS 3.370 CC1(CCCCC1)NC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1(CCCCC1)NC(=O)O

IUPAC InChI

InChI=1S/C8H15NO2/c1-8(9-7(10)11)5-3-2-4-6-8/h9H,2-6H2,1H3,(H,10,11)

IUPAC InChI key

SZIUEGFGVMDZLJ-UHFFFAOYSA-N

Is part of

MCX
12K

wwPDB Information

Atom count

26 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-01

Last modified at

2012-10-01

Status

Released

Obsoleted

Not Assigned



12K : 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 N N 0 1.863 0.334 -0.153
2 O2 O O2 N N N 0 2.143 -0.155 0.924
3 N3 N N3 N N N 0 0.672 0.068 -0.725
4 C4 C C4 N N N 0 -0.285 -0.81 -0.049
5 C5 C C5 N N N 0 0.343 -2.19 0.154
6 C6 C C6 N N N 0 -1.546 -0.945 -0.905
7 C7 C C7 N N N 0 -2.175 0.435 -1.107
8 C8 C C8 N N N 0 -2.543 1.032 0.252
9 C9 C C9 N N N 0 -1.282 1.167 1.109
10 C10 C C10 N N N 0 -0.654 -0.213 1.311
11 H1 H H1 N N N 0 0.449 0.459 -1.584
12 H2 H H2 N N N 0 1.242 -2.094 0.763
13 H3 H H3 N N N 0 -0.369 -2.844 0.657
14 H4 H H4 N N N 0 0.606 -2.616 -0.815
15 H5 H H5 N N N 0 -1.284 -1.37 -1.874
16 H6 H H6 N N N 0 -2.259 -1.599 -0.402
17 H7 H H7 N N N 0 -1.463 1.089 -1.61
18 H8 H H8 N N N 0 -3.073 0.339 -1.717
19 H9 H H9 N N N 0 -2.991 2.015 0.108
20 H10 H H10 N N N 0 -3.256 0.379 0.756
21 H11 H H11 N N N 0 -0.57 1.821 0.605
22 H12 H H12 N N N 0 -1.545 1.592 2.077
23 H13 H H13 N N N 0 -1.366 -0.867 1.814
24 H14 H H14 N N N 0 0.245 -0.117 1.921
25 OXT O OXT N N Y 0 2.741 1.146 -0.772
26 HXT H HXT N N Y 0 3.582 1.307 -0.322



12K : 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 C5 C4 C C sing 1.53 N N
2 C1 N3 C N sing 1.35 N N
3 C1 O2 C O doub 1.22 N N
4 N3 C4 N C sing 1.46 N N
5 C4 C6 C C sing 1.53 N N
6 C4 C10 C C sing 1.53 N N
7 C6 C7 C C sing 1.53 N N
8 C7 C8 C C sing 1.53 N N
9 C10 C9 C C sing 1.53 N N
10 C9 C8 C C sing 1.53 N N
11 N3 H1 N H sing 0.97 N N
12 C5 H2 C H sing 1.09 N N
13 C5 H3 C H sing 1.09 N N
14 C5 H4 C H sing 1.09 N N
15 C6 H5 C H sing 1.09 N N
16 C6 H6 C H sing 1.09 N N
17 C7 H7 C H sing 1.09 N N
18 C7 H8 C H sing 1.09 N N
19 C8 H9 C H sing 1.09 N N
20 C8 H10 C H sing 1.09 N N
21 C9 H11 C H sing 1.09 N N
22 C9 H12 C H sing 1.09 N N
23 C10 H13 C H sing 1.09 N N
24 C10 H14 C H sing 1.09 N N
25 C1 OXT C O sing 1.35 N N
26 OXT HXT O H sing 0.97 N N



12K : Used in PDB Entries

Total Number of PDB Entries: 0
Ligand Code PDB Entry ID Type Total Distinct
12K 3lox Open in New Window Sub-component 1 1