Chemical Components in the PDB

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2JT : Summary

Code

2JT

One-letter code

X

Molecule name

1,3-dihydroxypropan-2-yl octadecanoate

Synonyms

2-Stearoylglycerol, 2-Monostearin

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-dihydroxypropan-2-yl octadecanoate
OpenEye OEToolkits 1.7.6 1,3-bis(oxidanyl)propan-2-yl octadecanoate

Formula

C21 H42 O4

Formal charge

0

Molecular weight

358.556 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(CO)CO)CCCCCCCCCCCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO

IUPAC InChI

InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h20,22-23H,2-19H2,1H3

IUPAC InChI key

YQEMORVAKMFKLG-UHFFFAOYSA-N
2JT

wwPDB Information

Atom count

67 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-08

Last modified at

2014-04-18

Status

Released

Obsoleted

Not Assigned



2JT : Atoms of Molecule

Total Number of Atoms: 67
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C02 N N N 0 -6.802 -0.19 -0.31
2 C04 C C04 N N N 0 -9.164 -0.479 -0.43
3 C05 C C05 N N N 0 -9.595 -1.135 0.883
4 C07 C C07 N N N 0 -10.317 0.363 -0.981
5 C09 C C09 N N N 0 -5.561 0.633 -0.076
6 C10 C C10 N N N 0 -4.323 -0.243 -0.276
7 C11 C C11 N N N 0 -3.063 0.592 -0.038
8 C12 C C12 N N N 0 -1.825 -0.284 -0.238
9 C13 C C13 N N N 0 -0.565 0.552 0.0
10 C14 C C14 N N N 0 0.673 -0.324 -0.2
11 C15 C C15 N N N 0 1.933 0.511 0.038
12 C16 C C16 N N N 0 3.171 -0.365 -0.162
13 C17 C C17 N N N 0 4.43 0.47 0.075
14 C18 C C18 N N N 0 5.669 -0.405 -0.124
15 C19 C C19 N N N 0 6.928 0.43 0.113
16 C20 C C20 N N N 0 8.167 -0.446 -0.087
17 C21 C C21 N N N 0 9.426 0.389 0.151
18 C22 C C22 N N N 0 10.664 -0.487 -0.049
19 C23 C C23 N N N 0 11.924 0.349 0.189
20 C24 C C24 N N N 0 13.162 -0.527 -0.011
21 C25 C C25 N N N 0 14.422 0.308 0.227
22 H1 H H1 N N N 0 -4.347 -1.073 0.43
23 H10 H H10 N N N 0 8.142 -1.276 0.619
24 H11 H H11 N N N 0 9.45 1.219 -0.555
25 H12 H H12 N N N 0 9.417 0.779 1.169
26 H13 H H13 N N N 0 10.64 -1.317 0.657
27 H14 H H14 N N N 0 10.674 -0.876 -1.067
28 H15 H H15 N N N 0 13.138 -1.357 0.695
29 H16 H H16 N N N 0 13.171 -0.917 -1.029
30 H17 H H17 N N N 0 -8.9 -1.25 -1.152
31 H18 H H18 N N N 0 -10.402 -1.842 0.688
32 H19 H H19 N N N 0 -8.748 -1.662 1.322
33 H2 H H2 N N N 0 -4.314 -0.632 -1.294
34 H20 H H20 N N N 0 -10.342 -0.475 2.647
35 H21 H H21 N N N 0 -9.982 0.901 -1.868
36 H22 H H22 N N N 0 -11.149 -0.289 -1.245
37 H23 H H23 N N N 0 -11.47 1.868 -0.27
38 H24 H H24 N N N 0 -5.57 1.022 0.942
39 H25 H H25 N N N 0 -5.537 1.463 -0.782
40 H26 H H26 N N N 0 -3.039 1.422 -0.744
41 H27 H H27 N N N 0 -3.072 0.982 0.98
42 H28 H H28 N N N 0 -1.816 -0.673 -1.256
43 H29 H H29 N N N 0 -1.849 -1.114 0.468
44 H3 H H3 N N N 0 -0.541 1.382 -0.706
45 H30 H H30 N N N 0 0.649 -1.154 0.506
46 H31 H H31 N N N 0 0.682 -0.714 -1.218
47 H32 H H32 N N N 0 3.147 -1.195 0.544
48 H33 H H33 N N N 0 3.18 -0.754 -1.18
49 H34 H H34 N N N 0 5.644 -1.235 0.582
50 H35 H H35 N N N 0 5.678 -0.795 -1.143
51 H36 H H36 N N N 0 6.919 0.819 1.131
52 H37 H H37 N N N 0 6.952 1.26 -0.593
53 H38 H H38 N N N 0 11.948 1.179 -0.517
54 H39 H H39 N N N 0 11.915 0.738 1.207
55 H4 H H4 N N N 0 -0.574 0.941 1.018
56 H40 H H40 N N N 0 14.446 1.138 -0.479
57 H41 H H41 N N N 0 14.413 0.697 1.245
58 H42 H H42 N N N 0 15.304 -0.316 0.084
59 H5 H H5 N N N 0 1.957 1.341 -0.669
60 H6 H H6 N N N 0 1.923 0.9 1.056
61 H7 H H7 N N N 0 4.455 1.301 -0.631
62 H8 H H8 N N N 0 4.421 0.86 1.094
63 H9 H H9 N N N 0 8.176 -0.835 -1.105
64 O01 O O01 N N N 0 -6.705 -1.357 -0.607
65 O03 O O03 N N N 0 -8.014 0.374 -0.189
66 O06 O O06 N N N 0 -10.052 -0.13 1.791
67 O08 O O08 N N N 0 -10.741 1.3 0.012



2JT : Chemical Bonds

Total Number of Bonds: 66
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C21 C22 C C sing 1.53 N N
2 C21 C20 C C sing 1.53 N N
3 C19 C20 C C sing 1.53 N N
4 C19 C18 C C sing 1.53 N N
5 C17 C16 C C sing 1.53 N N
6 C17 C18 C C sing 1.53 N N
7 C22 C23 C C sing 1.53 N N
8 C23 C24 C C sing 1.53 N N
9 C16 C15 C C sing 1.53 N N
10 C24 C25 C C sing 1.53 N N
11 C15 C14 C C sing 1.53 N N
12 C14 C13 C C sing 1.53 N N
13 C13 C12 C C sing 1.53 N N
14 O01 C02 O C doub 1.21 N N
15 C05 O06 C O sing 1.43 N N
16 C05 C04 C C sing 1.53 N N
17 C12 C11 C C sing 1.53 N N
18 C02 O03 C O sing 1.34 N N
19 C02 C09 C C sing 1.51 N N
20 O03 C04 O C sing 1.45 N N
21 C07 O08 C O sing 1.43 N N
22 C07 C04 C C sing 1.53 N N
23 C09 C10 C C sing 1.53 N N
24 C11 C10 C C sing 1.53 N N
25 C10 H1 C H sing 1.09 N N
26 C10 H2 C H sing 1.09 N N
27 C13 H3 C H sing 1.09 N N
28 C13 H4 C H sing 1.09 N N
29 C15 H5 C H sing 1.09 N N
30 C15 H6 C H sing 1.09 N N
31 C17 H7 C H sing 1.09 N N
32 C17 H8 C H sing 1.09 N N
33 C20 H9 C H sing 1.09 N N
34 C20 H10 C H sing 1.09 N N
35 C21 H11 C H sing 1.09 N N
36 C21 H12 C H sing 1.09 N N
37 C22 H13 C H sing 1.09 N N
38 C22 H14 C H sing 1.09 N N
39 C24 H15 C H sing 1.09 N N
40 C24 H16 C H sing 1.09 N N
41 C04 H17 C H sing 1.09 N N
42 C05 H18 C H sing 1.09 N N
43 C05 H19 C H sing 1.09 N N
44 O06 H20 O H sing 0.97 N N
45 C07 H21 C H sing 1.09 N N
46 C07 H22 C H sing 1.09 N N
47 O08 H23 O H sing 0.97 N N
48 C09 H24 C H sing 1.09 N N
49 C09 H25 C H sing 1.09 N N
50 C11 H26 C H sing 1.09 N N
51 C11 H27 C H sing 1.09 N N
52 C12 H28 C H sing 1.09 N N
53 C12 H29 C H sing 1.09 N N
54 C14 H30 C H sing 1.09 N N
55 C14 H31 C H sing 1.09 N N
56 C16 H32 C H sing 1.09 N N
57 C16 H33 C H sing 1.09 N N
58 C18 H34 C H sing 1.09 N N
59 C18 H35 C H sing 1.09 N N
60 C19 H36 C H sing 1.09 N N
61 C19 H37 C H sing 1.09 N N
62 C23 H38 C H sing 1.09 N N
63 C23 H39 C H sing 1.09 N N
64 C25 H40 C H sing 1.09 N N
65 C25 H41 C H sing 1.09 N N
66 C25 H42 C H sing 1.09 N N



2JT : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2JT 4nb5 Open in New Window Bound ligand 2 1