Chemical Components in the PDB

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HT5 : Summary

Code

HT5

One-letter code

X

Molecule name

(4S)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2H-thiophenium

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S)-4-(decanoylamino)-5-hydroxy-3,4-dihydro-2H-thiophenium
OpenEye OEToolkits 2.0.7 ~{N}-[(3~{S})-2-oxidanylidenethiolan-3-yl]decanamide

Formula

C14 H25 N O2 S

Formal charge

0

Molecular weight

271.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC1C(O)=[S+]CC1)CCCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCCC(=O)N[CH]1CCSC1=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCC(=O)NC1CCSC1=O
Canonical SMILES CACTVS 3.385 CCCCCCCCCC(=O)N[C@H]1CCSC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCC(=O)N[C@H]1CCSC1=O

IUPAC InChI

InChI=1S/C14H25NO2S/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1

IUPAC InChI key

PZUMIWRJDZWNPN-LBPRGKRZSA-N
HT5

wwPDB Information

Atom count

43 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-19

Last modified at

2020-01-14

Status

Released

Obsoleted

Not Assigned



HT5 : Atoms of Molecule

Total Number of Atoms: 43
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 -1.507 -0.282 1.178
2 C10 C C10 N N N 0 -1.532 0.4 0.176
3 N2 N N2 N N N 0 -2.71 0.831 -0.317
4 SD S SD N N N 0 -6.129 -0.854 -0.261
5 C11 C C11 S N N 0 -3.961 0.475 0.357
6 C12 C C12 N N N 0 -4.418 -0.875 -0.124
7 O2 O O2 N N N 0 -3.698 -1.819 -0.374
8 C13 C C13 N N N 0 -5.016 1.541 0.058
9 C14 C C14 N N N 0 -6.392 0.874 0.245
10 C9 C C9 N N N 0 -0.245 0.771 -0.515
11 C2 C C2 N N N 0 0.936 0.165 0.246
12 C1 C C1 N N N 0 2.242 0.542 -0.455
13 C50 C C50 N N N 0 3.423 -0.065 0.306
14 C8 C C8 N N N 0 9.704 -0.147 -0.275
15 C6 C C6 N N N 0 8.397 -0.524 0.427
16 C3 C C3 N N N 0 4.729 0.312 -0.395
17 C4 C C4 N N N 0 5.91 -0.294 0.366
18 C5 C C5 N N N 0 7.217 0.083 -0.335
19 H11 H H11 N N N 0 -3.789 0.433 1.433
20 H141 H H141 N N N 0 -7.136 1.349 -0.394
21 H142 H H142 N N N 0 -6.7 0.922 1.289
22 H131 H H131 N N N 0 -4.91 2.375 0.75
23 H132 H H132 N N N 0 -4.909 1.893 -0.969
24 HA H HA N N N 0 -2.73 1.377 -1.119
25 H9C1 H H9C1 N N N 0 -0.256 0.387 -1.535
26 H9C2 H H9C2 N N N 0 -0.144 1.856 -0.537
27 H2C1 H H2C1 N N N 0 0.947 0.549 1.266
28 H2C2 H H2C2 N N N 0 0.835 -0.92 0.268
29 H1C1 H H1C1 N N N 0 2.231 0.157 -1.475
30 H1C2 H H1C2 N N N 0 2.343 1.627 -0.477
31 H501 H H501 N N N 0 3.434 0.32 1.326
32 H502 H H502 N N N 0 3.322 -1.15 0.329
33 H3C1 H H3C1 N N N 0 4.719 -0.072 -1.414
34 H3C2 H H3C2 N N N 0 4.83 1.397 -0.417
35 H4C1 H H4C1 N N N 0 5.921 0.091 1.386
36 H4C2 H H4C2 N N N 0 5.809 -1.379 0.389
37 H5C1 H H5C1 N N N 0 7.317 1.168 -0.357
38 H5C2 H H5C2 N N N 0 7.206 -0.302 -1.354
39 H6C1 H H6C1 N N N 0 8.297 -1.609 0.449
40 H6C2 H H6C2 N N N 0 8.408 -0.139 1.446
41 H8C1 H H8C1 N N N 0 9.693 -0.531 -1.294
42 H8C2 H H8C2 N N N 0 9.804 0.938 -0.297
43 H8C3 H H8C3 N N N 0 10.545 -0.579 0.268



HT5 : Chemical Bonds

Total Number of Bonds: 43
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C12 O C doub 1.21 N N
2 C12 SD C S sing 1.72 N N
3 C12 C11 C C sing 1.5 N N
4 SD C14 S C sing 1.82 N N
5 C14 C13 C C sing 1.54 N N
6 C13 C11 C C sing 1.53 N N
7 C11 N2 C N sing 1.46 N N
8 N2 C10 N C sing 1.35 N N
9 C10 O1 C O doub 1.21 N N
10 C10 C9 C C sing 1.51 N N
11 C9 C2 C C sing 1.53 N N
12 C2 C1 C C sing 1.53 N N
13 C1 C50 C C sing 1.53 N N
14 C50 C3 C C sing 1.53 N N
15 C3 C4 C C sing 1.53 N N
16 C4 C5 C C sing 1.53 N N
17 C5 C6 C C sing 1.53 N N
18 C6 C8 C C sing 1.53 N N
19 C11 H11 C H sing 1.09 N N
20 C14 H141 C H sing 1.09 N N
21 C14 H142 C H sing 1.09 N N
22 C13 H131 C H sing 1.09 N N
23 C13 H132 C H sing 1.09 N N
24 N2 HA N H sing 0.97 N N
25 C9 H9C1 C H sing 1.09 N N
26 C9 H9C2 C H sing 1.09 N N
27 C2 H2C1 C H sing 1.09 N N
28 C2 H2C2 C H sing 1.09 N N
29 C1 H1C1 C H sing 1.09 N N
30 C1 H1C2 C H sing 1.09 N N
31 C50 H501 C H sing 1.09 N N
32 C50 H502 C H sing 1.09 N N
33 C3 H3C1 C H sing 1.09 N N
34 C3 H3C2 C H sing 1.09 N N
35 C4 H4C1 C H sing 1.09 N N
36 C4 H4C2 C H sing 1.09 N N
37 C5 H5C1 C H sing 1.09 N N
38 C5 H5C2 C H sing 1.09 N N
39 C6 H6C1 C H sing 1.09 N N
40 C6 H6C2 C H sing 1.09 N N
41 C8 H8C1 C H sing 1.09 N N
42 C8 H8C2 C H sing 1.09 N N
43 C8 H8C3 C H sing 1.09 N N



HT5 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
HT5 2vc7 Open in New Window Bound ligand 4 1
HT5 4kf1 Open in New Window Bound ligand 4 1