Chemical Components in the PDB

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LNL : Summary

Code

LNL

One-letter code

X

Molecule name

ALPHA-LINOLENIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
OpenEye OEToolkits 1.5.0 (9Z)-octadeca-9,12,15-trienoic acid

Formula

C18 H30 O2

Formal charge

0

Molecular weight

278.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCCC\C=C/C\C=C/C\C=C/CC
SMILES CACTVS 3.341 CCC=CCC=CCC=CCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCC=CCC=CCC=CCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.341 CC\C=C/C/C=C\C\C=C/CCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCC=CCC=CC\C=C/CCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-

IUPAC InChI key

DTOSIQBPPRVQHS-PDBXOOCHSA-N
LNL

wwPDB Information

Atom count

50 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



LNL : Atoms of Molecule

Total Number of Atoms: 50
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 1.315 0.0050 -7.636
2 C10 C C10 N N N 0 -2.51 -0.855 2.559
3 C11 C C11 N N N 0 -1.413 0.057 3.042
4 C12 C C12 N N N 0 -1.855 0.747 4.307
5 C13 C C13 N N N 0 -1.094 0.71 5.373
6 C14 C C14 N N N 0 0.293 0.127 5.289
7 C15 C C15 N N N 0 1.287 1.119 5.836
8 C16 C C16 N N N 0 2.138 0.75 6.762
9 C17 C C17 N N N 0 2.238 -0.699 7.159
10 C18 C C18 N N N 0 3.696 -1.153 7.067
11 C2 C C2 N N N 0 0.933 0.757 -6.387
12 C3 C C3 N N N 0 0.251 -0.197 -5.405
13 C4 C C4 N N N 0 -0.136 0.565 -4.137
14 C5 C C5 N N N 0 -0.818 -0.389 -3.156
15 C6 C C6 N N N 0 -1.206 0.373 -1.888
16 C7 C C7 N N N 0 -1.888 -0.581 -0.906
17 C8 C C8 N N N 0 -2.276 0.181 0.361
18 C9 C C9 N N N 0 -2.948 -0.759 1.328
19 H10 H H10 N N N 0 -2.936 -1.589 3.227
20 H111 H 1H11 N N N 0 -1.198 0.803 2.277
21 H112 H 2H11 N N N 0 -0.515 -0.527 3.242
22 H12 H H12 N N N 0 -2.798 1.272 4.335
23 H13 H H13 N N N 0 -1.461 1.097 6.312
24 H141 H 1H14 N N N 0 0.532 -0.09 4.248
25 H142 H 2H14 N N N 0 0.337 -0.791 5.873
26 H15 H H15 N N N 0 1.299 2.133 5.464
27 H16 H H16 N N N 0 2.767 1.486 7.24
28 H171 H 1H17 N N N 0 1.627 -1.303 6.487
29 H172 H 2H17 N N N 0 1.883 -0.821 8.182
30 H181 H 1H18 N N N 0 3.769 -2.202 7.354
31 H182 H 2H18 N N N 0 4.051 -1.031 6.044
32 H183 H 3H18 N N N 0 4.307 -0.55 7.739
33 H21 H 1H2 N N N 0 0.247 1.564 -6.644
34 H22 H 2H2 N N N 0 1.828 1.174 -5.926
35 H31 H 1H3 N N N 0 0.937 -1.004 -5.148
36 H32 H 2H3 N N N 0 -0.643 -0.614 -5.867
37 H41 H 1H4 N N N 0 -0.822 1.372 -4.395
38 H42 H 2H4 N N N 0 0.758 0.982 -3.676
39 H51 H 1H5 N N N 0 -0.132 -1.196 -2.898
40 H52 H 2H5 N N N 0 -1.713 -0.806 -3.617
41 H61 H 1H6 N N N 0 -1.892 1.18 -2.145
42 H62 H 2H6 N N N 0 -0.311 0.79 -1.426
43 H71 H 1H7 N N N 0 -1.202 -1.388 -0.649
44 H72 H 2H7 N N N 0 -2.783 -0.998 -1.368
45 H81 H 1H8 N N N 0 -2.962 0.988 0.104
46 H82 H 2H8 N N N 0 -1.381 0.598 0.822
47 H9 H H9 N N N 0 -3.79 -1.354 1.006
48 HO1 H HO1 N N N 0 2.176 0.163 -9.444
49 O1 O O1 N N N 0 1.931 0.645 -8.642
50 O2 O O2 N N N 0 1.068 -1.173 -7.731



LNL : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C1 O C sing 1.34 N N
2 O1 HO1 O H sing 0.97 N N
3 C1 O2 C O doub 1.21 N N
4 C1 C2 C C sing 1.51 N N
5 C2 C3 C C sing 1.53 N N
6 C2 H21 C H sing 1.09 N N
7 C2 H22 C H sing 1.09 N N
8 C3 C4 C C sing 1.53 N N
9 C3 H31 C H sing 1.09 N N
10 C3 H32 C H sing 1.09 N N
11 C4 C5 C C sing 1.53 N N
12 C4 H41 C H sing 1.09 N N
13 C4 H42 C H sing 1.09 N N
14 C5 C6 C C sing 1.53 N N
15 C5 H51 C H sing 1.09 N N
16 C5 H52 C H sing 1.09 N N
17 C6 C7 C C sing 1.53 N N
18 C6 H61 C H sing 1.09 N N
19 C6 H62 C H sing 1.09 N N
20 C7 C8 C C sing 1.53 N N
21 C7 H71 C H sing 1.09 N N
22 C7 H72 C H sing 1.09 N N
23 C8 C9 C C sing 1.51 N N
24 C8 H81 C H sing 1.09 N N
25 C8 H82 C H sing 1.09 N N
26 C9 C10 C C doub 1.31 Z N
27 C9 H9 C H sing 1.08 N N
28 C10 C11 C C sing 1.51 N N
29 C10 H10 C H sing 1.08 N N
30 C11 C12 C C sing 1.51 N N
31 C11 H111 C H sing 1.09 N N
32 C11 H112 C H sing 1.09 N N
33 C12 C13 C C doub 1.31 Z N
34 C12 H12 C H sing 1.08 N N
35 C13 C14 C C sing 1.51 N N
36 C13 H13 C H sing 1.08 N N
37 C14 C15 C C sing 1.51 N N
38 C14 H141 C H sing 1.09 N N
39 C14 H142 C H sing 1.09 N N
40 C15 C16 C C doub 1.31 Z N
41 C15 H15 C H sing 1.08 N N
42 C16 C17 C C sing 1.51 N N
43 C16 H16 C H sing 1.08 N N
44 C17 C18 C C sing 1.53 N N
45 C17 H171 C H sing 1.09 N N
46 C17 H172 C H sing 1.09 N N
47 C18 H181 C H sing 1.09 N N
48 C18 H182 C H sing 1.09 N N
49 C18 H183 C H sing 1.09 N N



LNL : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
LNL 1fk6 Open in New Window Bound ligand 1 1
LNL 2byo Open in New Window Bound ligand 2 1
LNL 4e1g Open in New Window Bound ligand 2 1