Chemical Components in the PDB

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8H6 : Summary

Code

8H6

One-letter code

X

Molecule name

S-[2-[3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (2R)-2-methyl-3-oxidanylidene-pentanethioate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (2~{R})-2-methyl-3-oxidanylidene-pentanethioate

Formula

C17 H30 N2 O6 S

Formal charge

0

Molecular weight

390.495 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO)O
Canonical SMILES CACTVS 3.385 CCC(=O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O

IUPAC InChI

InChI=1S/C17H30N2O6S/c1-5-12(21)11(2)16(25)26-9-8-18-13(22)6-7-19-15(24)14(23)17(3,4)10-20/h11,14,20,23H,5-10H2,1-4H3,(H,18,22)(H,19,24)/t11-,14+/m1/s1

IUPAC InChI key

JDSOHAIZYDPIDP-RISCZKNCSA-N
8H6

wwPDB Information

Atom count

56 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-07

Last modified at

2018-06-01

Status

Released

Obsoleted

Not Assigned



8H6 : Atoms of Molecule

Total Number of Atoms: 56
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 7.582 1.911 2.051
2 O17 O O2 N N N 0 5.711 -1.828 0.193
3 C5 C C1 N N N 0 5.583 -0.797 -0.432
4 C4 C C2 R N N 0 6.793 -0.113 -1.014
5 C3 C C3 N N N 0 7.119 1.134 -0.19
6 C15 C C4 N N N 0 5.983 2.15 -0.331
7 C2 C C5 N N N 0 7.277 0.747 1.281
8 C14 C C6 N N N 0 8.423 1.754 -0.697
9 O16 O O3 N N N 0 7.906 -1.008 -0.984
10 N6 N N1 N N N 0 4.358 -0.263 -0.607
11 C7 C C7 N N N 0 3.171 -0.982 -0.136
12 C8 C C8 N N N 0 1.919 -0.163 -0.456
13 C9 C C9 N N N 0 0.698 -0.903 0.029
14 O18 O O4 N N N 0 0.818 -1.978 0.576
15 N10 N N2 N N N 0 -0.527 -0.368 -0.146
16 C11 C C10 N N N 0 -1.713 -1.087 0.325
17 C12 C C11 N N N 0 -2.966 -0.269 0.005
18 S13 S S1 N N N 0 -4.432 -1.157 0.587
19 C19 C C12 N N N 0 -5.654 -0.053 0.117
20 O24 O O5 N N N 0 -5.355 0.981 -0.443
21 C20 C C13 R N N 0 -7.101 -0.366 0.399
22 C26 C C14 N N N 0 -7.488 -1.668 -0.305
23 C21 C C15 N N N 0 -7.966 0.757 -0.11
24 O25 O O6 N N N 0 -7.613 1.406 -1.066
25 C22 C C16 N N N 0 -9.272 1.071 0.572
26 C23 C C17 N N N 0 -9.949 2.246 -0.137
27 H1 H H1 N N N 0 7.696 1.74 2.996
28 H2 H H2 N N N 0 6.587 0.176 -2.045
29 H3 H H3 N N N 0 5.788 2.332 -1.388
30 H4 H H4 N N N 0 5.084 1.756 0.142
31 H5 H H5 N N N 0 6.269 3.084 0.152
32 H6 H H6 N N N 0 8.086 0.023 1.382
33 H7 H H7 N N N 0 6.348 0.305 1.643
34 H8 H H8 N N N 0 8.685 2.609 -0.075
35 H9 H H9 N N N 0 9.22 1.012 -0.65
36 H10 H H10 N N N 0 8.292 2.081 -1.729
37 H11 H H11 N N N 0 8.147 -1.308 -0.096
38 H12 H H12 N N N 0 4.262 0.597 -1.044
39 H13 H H13 N N N 0 3.11 -1.949 -0.635
40 H14 H H14 N N N 0 3.241 -1.133 0.941
41 H15 H H15 N N N 0 1.98 0.804 0.043
42 H16 H H16 N N N 0 1.848 -0.012 -1.533
43 H17 H H17 N N N 0 -0.623 0.492 -0.584
44 H21 H H21 N N N 0 -3.036 -0.118 -1.072
45 H18 H H18 N N N 0 -1.774 -2.054 -0.174
46 H19 H H19 N N N 0 -1.643 -1.238 1.402
47 H20 H H20 N N N 0 -2.905 0.698 0.504
48 H22 H H22 N N N 0 -7.245 -0.477 1.474
49 H23 H H23 N N N 0 -6.861 -2.481 0.064
50 H24 H H24 N N N 0 -8.534 -1.895 -0.101
51 H25 H H25 N N N 0 -7.343 -1.557 -1.38
52 H26 H H26 N N N 0 -9.923 0.198 0.531
53 H27 H H27 N N N 0 -9.084 1.335 1.613
54 H28 H H28 N N N 0 -10.894 2.473 0.357
55 H29 H H29 N N N 0 -9.299 3.119 -0.096
56 H30 H H30 N N N 0 -10.137 1.982 -1.178



8H6 : Chemical Bonds

Total Number of Bonds: 55
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 C2 O C sing 1.43 N N
2 C2 C3 C C sing 1.53 N N
3 C26 C20 C C sing 1.53 N N
4 C23 C22 C C sing 1.53 N N
5 C3 C15 C C sing 1.53 N N
6 C3 C14 C C sing 1.53 N N
7 C3 C4 C C sing 1.53 N N
8 C20 C21 C C sing 1.51 N N
9 C20 C19 C C sing 1.51 N N
10 C22 C21 C C sing 1.51 N N
11 S13 C19 S C sing 1.71 N N
12 S13 C12 S C sing 1.81 N N
13 C21 O25 C O doub 1.21 N N
14 C4 O16 C O sing 1.43 N N
15 C4 C5 C C sing 1.51 N N
16 C19 O24 C O doub 1.21 N N
17 C12 C11 C C sing 1.53 N N
18 C7 N6 C N sing 1.47 N N
19 C7 C8 C C sing 1.53 N N
20 C5 N6 C N sing 1.35 N N
21 C5 O17 C O doub 1.21 N N
22 N10 C11 N C sing 1.46 N N
23 N10 C9 N C sing 1.35 N N
24 C9 C8 C C sing 1.51 N N
25 C9 O18 C O doub 1.21 N N
26 O1 H1 O H sing 0.97 N N
27 C4 H2 C H sing 1.09 N N
28 C15 H3 C H sing 1.09 N N
29 C15 H4 C H sing 1.09 N N
30 C15 H5 C H sing 1.09 N N
31 C2 H6 C H sing 1.09 N N
32 C2 H7 C H sing 1.09 N N
33 C14 H8 C H sing 1.09 N N
34 C14 H9 C H sing 1.09 N N
35 C14 H10 C H sing 1.09 N N
36 O16 H11 O H sing 0.97 N N
37 N6 H12 N H sing 0.97 N N
38 C7 H13 C H sing 1.09 N N
39 C7 H14 C H sing 1.09 N N
40 C8 H15 C H sing 1.09 N N
41 C8 H16 C H sing 1.09 N N
42 N10 H17 N H sing 0.97 N N
43 C11 H18 C H sing 1.09 N N
44 C11 H19 C H sing 1.09 N N
45 C12 H20 C H sing 1.09 N N
46 C12 H21 C H sing 1.09 N N
47 C20 H22 C H sing 1.09 N N
48 C26 H23 C H sing 1.09 N N
49 C26 H24 C H sing 1.09 N N
50 C26 H25 C H sing 1.09 N N
51 C22 H26 C H sing 1.09 N N
52 C22 H27 C H sing 1.09 N N
53 C23 H28 C H sing 1.09 N N
54 C23 H29 C H sing 1.09 N N
55 C23 H30 C H sing 1.09 N N



8H6 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
8H6 5xwv Open in New Window Bound ligand 2 1
8H6 5xww Open in New Window Bound ligand 2 1