Chemical Components in the PDB

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THT : Summary

Code

THT

One-letter code

X

Molecule name

TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTEAMINE)-THIOESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 S-[2-(acetylamino)ethyl] hexadecanethioate
OpenEye OEToolkits 1.5.0 S-(2-acetamidoethyl) hexadecanethioate

Formula

C20 H39 N O2 S

Formal charge

0

Molecular weight

357.594 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(SCCNC(=O)C)CCCCCCCCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)SCCNC(C)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCC(=O)SCCNC(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C

IUPAC InChI

InChI=1S/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)

IUPAC InChI key

GDVZALUOXPTSHD-UHFFFAOYSA-N
THT

wwPDB Information

Atom count

63 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



THT : Atoms of Molecule

Total Number of Atoms: 63
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 1.88 0.0 -11.769
2 C2 C C2 N N N 0 0.704 0.0 -10.827
3 O2 O O2 N N N 0 -0.425 0.0 -11.267
4 N3 N N3 N N N 0 0.908 0.0 -9.494
5 C4 C C4 N N N 0 -0.235 0.0 -8.578
6 C5 C C5 N N N 0 0.268 0.0 -7.134
7 S6 S S6 N N N 0 -1.144 0.0 -6.002
8 C7 C C7 N N N 0 -0.322 0.0 -4.5
9 O7 O O7 N N N 0 0.89 0.0 -4.473
10 C8 C C8 N N N 0 -1.105 0.0 -3.213
11 C9 C C9 N N N 0 -0.137 0.0 -2.028
12 C10 C C10 N N N 0 -0.932 0.0 -0.72
13 C11 C C11 N N N 0 0.034 0.0 0.464
14 C12 C C12 N N N 0 -0.76 0.0 1.771
15 C13 C C13 N N N 0 0.207 0.0 2.957
16 C14 C C14 N N N 0 -0.587 0.0 4.264
17 C15 C C15 N N N 0 0.379 0.0 5.449
18 C16 C C16 N N N 0 -0.415 0.0 6.756
19 C17 C C17 N N N 0 0.552 0.0 7.942
20 C18 C C18 N N N 0 -0.242 0.0 9.249
21 C19 C C19 N N N 0 0.724 0.0 10.434
22 C20 C C20 N N N 0 -0.07 0.0 11.741
23 C21 C C21 N N N 0 0.897 0.0 12.927
24 C22 C C22 N N N 0 0.102 0.0 14.234
25 HC11 H 1HC1 N N N 0 2.485 -0.89 -11.595
26 HC12 H 2HC1 N N N 0 1.521 0.0 -12.798
27 HC13 H 3HC1 N N N 0 2.485 0.889 -11.595
28 HN31 H 1HN3 N N N 0 1.811 0.0 -9.142
29 HC41 H 1HC4 N N N 0 -0.84 -0.89 -8.752
30 HC42 H 2HC4 N N N 0 -0.84 0.89 -8.752
31 HC51 H 1HC5 N N N 0 0.873 0.89 -6.96
32 HC52 H 2HC5 N N N 0 0.873 -0.89 -6.96
33 HC81 H 1HC8 N N N 0 -1.733 -0.89 -3.169
34 HC82 H 2HC8 N N N 0 -1.733 0.89 -3.169
35 HC91 H 1HC9 N N N 0 0.49 0.89 -2.071
36 HC92 H 2HC9 N N N 0 0.489 -0.89 -2.071
37 H101 H 1H10 N N N 0 -1.56 -0.89 -0.677
38 H102 H 2H10 N N N 0 -1.56 0.89 -0.677
39 H111 H 1H11 N N N 0 0.662 0.89 0.421
40 H112 H 2H11 N N N 0 0.662 -0.89 0.421
41 H121 H 1H12 N N N 0 -1.388 -0.89 1.815
42 H122 H 2H12 N N N 0 -1.388 0.89 1.815
43 H131 H 1H13 N N N 0 0.834 0.89 2.913
44 H132 H 2H13 N N N 0 0.834 -0.89 2.913
45 H141 H 1H14 N N N 0 -1.215 -0.89 4.307
46 H142 H 2H14 N N N 0 -1.215 0.89 4.307
47 H151 H 1H15 N N N 0 1.007 0.89 5.406
48 H152 H 2H15 N N N 0 1.007 -0.89 5.406
49 H161 H 1H16 N N N 0 -1.043 -0.89 6.8
50 H162 H 2H16 N N N 0 -1.043 0.89 6.8
51 H171 H 1H17 N N N 0 1.179 0.89 7.898
52 H172 H 2H17 N N N 0 1.179 -0.89 7.898
53 H181 H 1H18 N N N 0 -0.87 -0.89 9.292
54 H182 H 2H18 N N N 0 -0.87 0.89 9.292
55 H191 H 1H19 N N N 0 1.352 0.89 10.391
56 H192 H 2H19 N N N 0 1.352 -0.89 10.391
57 H201 H 1H20 N N N 0 -0.698 -0.89 11.785
58 H202 H 2H20 N N N 0 -0.698 0.89 11.785
59 H211 H 1H21 N N N 0 1.524 0.89 12.883
60 H212 H 2H21 N N N 0 1.524 -0.89 12.883
61 H221 H 1H22 N N N 0 0.791 0.0 15.078
62 H222 H 2H22 N N N 0 -0.525 0.89 14.277
63 H223 H 3H22 N N N 0 -0.525 -0.89 14.277



THT : Chemical Bonds

Total Number of Bonds: 62
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C1 HC11 C H sing 1.09 N N
3 C1 HC12 C H sing 1.09 N N
4 C1 HC13 C H sing 1.09 N N
5 C2 O2 C O doub 1.21 N N
6 C2 N3 C N sing 1.35 N N
7 N3 C4 N C sing 1.46 N N
8 N3 HN31 N H sing 0.97 N N
9 C4 C5 C C sing 1.53 N N
10 C4 HC41 C H sing 1.09 N N
11 C4 HC42 C H sing 1.09 N N
12 C5 S6 C S sing 1.81 N N
13 C5 HC51 C H sing 1.09 N N
14 C5 HC52 C H sing 1.09 N N
15 S6 C7 S C sing 1.71 N N
16 C7 O7 C O doub 1.21 N N
17 C7 C8 C C sing 1.51 N N
18 C8 C9 C C sing 1.53 N N
19 C8 HC81 C H sing 1.09 N N
20 C8 HC82 C H sing 1.09 N N
21 C9 C10 C C sing 1.53 N N
22 C9 HC91 C H sing 1.09 N N
23 C9 HC92 C H sing 1.09 N N
24 C10 C11 C C sing 1.53 N N
25 C10 H101 C H sing 1.09 N N
26 C10 H102 C H sing 1.09 N N
27 C11 C12 C C sing 1.53 N N
28 C11 H111 C H sing 1.09 N N
29 C11 H112 C H sing 1.09 N N
30 C12 C13 C C sing 1.53 N N
31 C12 H121 C H sing 1.09 N N
32 C12 H122 C H sing 1.09 N N
33 C13 C14 C C sing 1.53 N N
34 C13 H131 C H sing 1.09 N N
35 C13 H132 C H sing 1.09 N N
36 C14 C15 C C sing 1.53 N N
37 C14 H141 C H sing 1.09 N N
38 C14 H142 C H sing 1.09 N N
39 C15 C16 C C sing 1.53 N N
40 C15 H151 C H sing 1.09 N N
41 C15 H152 C H sing 1.09 N N
42 C16 C17 C C sing 1.53 N N
43 C16 H161 C H sing 1.09 N N
44 C16 H162 C H sing 1.09 N N
45 C17 C18 C C sing 1.53 N N
46 C17 H171 C H sing 1.09 N N
47 C17 H172 C H sing 1.09 N N
48 C18 C19 C C sing 1.53 N N
49 C18 H181 C H sing 1.09 N N
50 C18 H182 C H sing 1.09 N N
51 C19 C20 C C sing 1.53 N N
52 C19 H191 C H sing 1.09 N N
53 C19 H192 C H sing 1.09 N N
54 C20 C21 C C sing 1.53 N N
55 C20 H201 C H sing 1.09 N N
56 C20 H202 C H sing 1.09 N N
57 C21 C22 C C sing 1.53 N N
58 C21 H211 C H sing 1.09 N N
59 C21 H212 C H sing 1.09 N N
60 C22 H221 C H sing 1.09 N N
61 C22 H222 C H sing 1.09 N N
62 C22 H223 C H sing 1.09 N N



THT : Used in PDB Entries

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