Chemical Components in the PDB

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KTC : Summary

Code

KTC

One-letter code

X

Molecule name

10-oxooctadecanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 10-oxooctadecanoic acid
OpenEye OEToolkits 1.7.6 10-oxidanylideneoctadecanoic acid

Formula

C18 H34 O3

Formal charge

0

Molecular weight

298.461 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCCCCCC(=O)CCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCC(=O)CCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCC(=O)CCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCC(=O)CCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCC(=O)CCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)

IUPAC InChI key

BGKROBBCCGUUCF-UHFFFAOYSA-N
KTC

wwPDB Information

Atom count

55 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-20

Last modified at

2015-02-20

Status

Released

Obsoleted

Not Assigned



KTC : Atoms of Molecule

Total Number of Atoms: 55
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 -10.669 -0.762 0.0
2 C17 C C17 N N N 0 -9.509 -0.086 0.0
3 O O O N N N 0 -9.515 1.122 0.0
4 C16 C C16 N N N 0 -8.201 -0.834 0.0
5 C15 C C15 N N N 0 -7.043 0.165 0.0
6 C14 C C14 N N N 0 -5.714 -0.594 0.0
7 C13 C C13 N N N 0 -4.556 0.405 0.0
8 C12 C C12 N N N 0 -3.227 -0.354 0.0
9 C11 C C11 N N N 0 -2.069 0.645 0.0
10 C10 C C10 N N N 0 -0.74 -0.114 0.0
11 C9 C C9 N N N 0 0.418 0.885 0.0
12 C8 C C8 N N N 0 1.727 0.137 0.0
13 O2 O O2 N N N 0 1.732 -1.07 0.0
14 C7 C C7 N N N 0 3.029 0.896 0.0
15 C6 C C6 N N N 0 4.196 -0.093 0.0
16 C5 C C5 N N N 0 5.517 0.678 0.0
17 C4 C C4 N N N 0 6.685 -0.311 0.0
18 C3 C C3 N N N 0 8.006 0.46 0.0
19 C2 C C2 N N N 0 9.174 -0.53 0.0
20 C1 C C1 N N N 0 10.495 0.241 0.0
21 C C C N N N 0 11.662 -0.748 0.0
22 H1 H H1 N N N 0 -11.482 -0.239 0.0
23 H2 H H2 N N N 0 -8.141 -1.461 0.89
24 H3 H H3 N N N 0 -8.141 -1.461 -0.89
25 H4 H H4 N N N 0 -7.103 0.792 -0.89
26 H5 H H5 N N N 0 -7.103 0.792 0.89
27 H6 H H6 N N N 0 -5.654 -1.22 0.89
28 H7 H H7 N N N 0 -5.654 -1.22 -0.89
29 H8 H H8 N N N 0 -4.616 1.032 -0.89
30 H9 H H9 N N N 0 -4.616 1.032 0.89
31 H10 H H10 N N N 0 -3.167 -0.98 0.89
32 H11 H H11 N N N 0 -3.167 -0.98 -0.89
33 H12 H H12 N N N 0 -2.129 1.272 -0.89
34 H13 H H13 N N N 0 -2.129 1.272 0.89
35 H14 H H14 N N N 0 -0.68 -0.74 0.89
36 H15 H H15 N N N 0 -0.68 -0.74 -0.89
37 H16 H H16 N N N 0 0.358 1.512 -0.89
38 H17 H H17 N N N 0 0.358 1.512 0.89
39 H18 H H18 N N N 0 3.083 1.523 -0.89
40 H19 H H19 N N N 0 3.083 1.523 0.89
41 H20 H H20 N N N 0 4.141 -0.72 0.89
42 H21 H H21 N N N 0 4.141 -0.72 -0.89
43 H22 H H22 N N N 0 5.572 1.305 -0.89
44 H23 H H23 N N N 0 5.572 1.305 0.89
45 H24 H H24 N N N 0 6.63 -0.938 0.89
46 H25 H H25 N N N 0 6.63 -0.938 -0.89
47 H26 H H26 N N N 0 8.061 1.087 -0.89
48 H27 H H27 N N N 0 8.061 1.087 0.89
49 H28 H H28 N N N 0 9.118 -1.156 0.89
50 H29 H H29 N N N 0 9.118 -1.156 -0.89
51 H30 H H30 N N N 0 10.55 0.868 -0.89
52 H31 H H31 N N N 0 10.55 0.868 0.89
53 H32 H H32 N N N 0 11.607 -1.375 0.89
54 H33 H H33 N N N 0 11.607 -1.375 -0.89
55 H34 H H34 N N N 0 12.604 -0.199 0.0



KTC : Chemical Bonds

Total Number of Bonds: 54
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C3 C C sing 1.53 N N
2 C2 C1 C C sing 1.53 N N
3 C C1 C C sing 1.53 N N
4 C3 C4 C C sing 1.53 N N
5 C4 C5 C C sing 1.53 N N
6 C5 C6 C C sing 1.53 N N
7 C6 C7 C C sing 1.53 N N
8 O2 C8 O C doub 1.21 N N
9 C7 C8 C C sing 1.51 N N
10 C8 C9 C C sing 1.51 N N
11 C9 C10 C C sing 1.53 N N
12 C10 C11 C C sing 1.53 N N
13 C12 C11 C C sing 1.53 N N
14 C12 C13 C C sing 1.53 N N
15 C14 C13 C C sing 1.53 N N
16 C14 C15 C C sing 1.53 N N
17 C15 C16 C C sing 1.53 N N
18 C16 C17 C C sing 1.51 N N
19 O C17 O C doub 1.21 N N
20 C17 O1 C O sing 1.34 N N
21 O1 H1 O H sing 0.97 N N
22 C16 H2 C H sing 1.09 N N
23 C16 H3 C H sing 1.09 N N
24 C15 H4 C H sing 1.09 N N
25 C15 H5 C H sing 1.09 N N
26 C14 H6 C H sing 1.09 N N
27 C14 H7 C H sing 1.09 N N
28 C13 H8 C H sing 1.09 N N
29 C13 H9 C H sing 1.09 N N
30 C12 H10 C H sing 1.09 N N
31 C12 H11 C H sing 1.09 N N
32 C11 H12 C H sing 1.09 N N
33 C11 H13 C H sing 1.09 N N
34 C10 H14 C H sing 1.09 N N
35 C10 H15 C H sing 1.09 N N
36 C9 H16 C H sing 1.09 N N
37 C9 H17 C H sing 1.09 N N
38 C7 H18 C H sing 1.09 N N
39 C7 H19 C H sing 1.09 N N
40 C6 H20 C H sing 1.09 N N
41 C6 H21 C H sing 1.09 N N
42 C5 H22 C H sing 1.09 N N
43 C5 H23 C H sing 1.09 N N
44 C4 H24 C H sing 1.09 N N
45 C4 H25 C H sing 1.09 N N
46 C3 H26 C H sing 1.09 N N
47 C3 H27 C H sing 1.09 N N
48 C2 H28 C H sing 1.09 N N
49 C2 H29 C H sing 1.09 N N
50 C1 H30 C H sing 1.09 N N
51 C1 H31 C H sing 1.09 N N
52 C H32 C H sing 1.09 N N
53 C H33 C H sing 1.09 N N
54 C H34 C H sing 1.09 N N



KTC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
KTC 4qlx Open in New Window Bound ligand 2 1