Chemical Components in the PDB

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T9O : Summary

Code

T9O

One-letter code

X

Molecule name

(5R)-2-butanimidoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (5~{R})-2-butanimidoyl-5-[(2~{R})-2-ethylsulfanylpropyl]-3-oxidanyl-cyclohex-2-en-1-one

Formula

C15 H25 N O2 S

Formal charge

0

Molecular weight

283.43 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCC(=N)C1=C(O)C[CH](C[CH](C)SCC)CC1=O
SMILES OpenEye OEToolkits 2.0.7 CCCC(=N)C1=C(CC(CC1=O)CC(C)SCC)O
Canonical SMILES CACTVS 3.385 CCCC(=N)C1=C(O)C[C@@H](C[C@@H](C)SCC)CC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\CCC)/C1=C(C[C@H](CC1=O)C[C@@H](C)SCC)O

IUPAC InChI

InChI=1S/C15H25NO2S/c1-4-6-12(16)15-13(17)8-11(9-14(15)18)7-10(3)19-5-2/h10-11,16-17H,4-9H2,1-3H3/b16-12+/t10-,11-/m1/s1

IUPAC InChI key

HITMLPXCKXYULH-XLMABRIASA-N
T9O

wwPDB Information

Atom count

44 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-04-20

Last modified at

2023-12-15

Status

Released

Obsoleted

Not Assigned



T9O : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 2.199 1.743 -0.305
2 C15 C C2 N N N 0 5.385 -2.446 1.038
3 C17 C C3 N N N 0 -5.553 -0.733 0.156
4 C1 C C4 N N N 0 -1.768 0.038 -0.002
5 C2 C C5 N N N 0 -0.941 -0.333 -1.033
6 C3 C C6 N N N 0 0.396 0.308 -1.266
7 C4 C C7 R N N 0 0.922 0.961 0.01
8 C5 C C8 N N N 0 -0.141 1.919 0.564
9 C6 C C9 N N N 0 -1.354 1.09 0.932
10 C9 C C10 N N N 0 -3.076 -0.616 0.162
11 C11 C C11 R N N 0 3.303 0.769 -0.722
12 C12 C C12 N N N 0 4.54 1.557 -1.158
13 C14 C C13 N N N 0 4.921 -1.462 -0.038
14 C18 C C14 N N N 0 -4.337 0.11 -0.231
15 C19 C C15 N N N 0 -6.833 0.004 -0.243
16 N16 N N1 N N N 0 -3.144 -1.817 0.644
17 O7 O O1 N N N 0 -1.961 1.289 1.963
18 O8 O O2 N N N 0 -1.344 -1.306 -1.864
19 S13 S S1 N N N 0 3.73 -0.298 0.682
20 H1 H H1 N N N 0 2.006 2.442 -1.118
21 H2 H H2 N N N 0 2.516 2.294 0.58
22 H3 H H3 N N N 0 5.86 -1.898 1.851
23 H4 H H4 N N N 0 4.526 -2.996 1.422
24 H5 H H5 N N N 0 6.101 -3.146 0.605
25 H6 H H6 N N N 0 -5.51 -1.692 -0.361
26 H7 H H7 N N N 0 -5.551 -0.901 1.233
27 H10 H H10 N N N 0 1.103 -0.452 -1.597
28 H11 H H11 N N N 0 0.298 1.067 -2.042
29 H12 H H12 N N N 0 1.14 0.191 0.751
30 H13 H H13 N N N 0 0.242 2.427 1.449
31 H14 H H14 N N N 0 -0.41 2.653 -0.196
32 H15 H H15 N N N 0 2.952 0.155 -1.551
33 H16 H H16 N N N 0 5.327 0.863 -1.455
34 H17 H H17 N N N 0 4.284 2.198 -2.002
35 H18 H H18 N N N 0 4.891 2.171 -0.329
36 H19 H H19 N N N 0 5.78 -0.912 -0.423
37 H20 H H20 N N N 0 4.446 -2.01 -0.852
38 H21 H H21 N N N 0 -4.339 0.278 -1.308
39 H22 H H22 N N N 0 -4.38 1.069 0.286
40 H23 H H23 N N N 0 -6.876 0.963 0.274
41 H24 H H24 N N N 0 -6.835 0.171 -1.32
42 H25 H H25 N N N 0 -7.699 -0.597 0.033
43 H26 H H26 N N N 0 -2.341 -2.256 0.965
44 H27 H H27 N N N 0 -2.174 -1.753 -1.648



T9O : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N16 C9 N C doub 1.3 N N
2 O8 C2 O C sing 1.34 N N
3 C19 C17 C C sing 1.53 N N
4 C9 C18 C C sing 1.51 N N
5 C9 C1 C C sing 1.47 N N
6 C2 C1 C C doub 1.37 N N
7 C2 C3 C C sing 1.5 N N
8 C18 C17 C C sing 1.53 N N
9 C1 C6 C C sing 1.47 N N
10 C3 C4 C C sing 1.53 N N
11 C6 O7 C O doub 1.21 N N
12 C6 C5 C C sing 1.51 N N
13 C4 C5 C C sing 1.53 N N
14 C4 C10 C C sing 1.53 N N
15 C15 C14 C C sing 1.53 N N
16 C12 C11 C C sing 1.53 N N
17 S13 C11 S C sing 1.81 N N
18 S13 C14 S C sing 1.81 N N
19 C10 C11 C C sing 1.53 N N
20 C10 H1 C H sing 1.09 N N
21 C10 H2 C H sing 1.09 N N
22 C15 H3 C H sing 1.09 N N
23 C15 H4 C H sing 1.09 N N
24 C15 H5 C H sing 1.09 N N
25 C17 H6 C H sing 1.09 N N
26 C17 H7 C H sing 1.09 N N
27 C3 H10 C H sing 1.09 N N
28 C3 H11 C H sing 1.09 N N
29 C4 H12 C H sing 1.09 N N
30 C5 H13 C H sing 1.09 N N
31 C5 H14 C H sing 1.09 N N
32 C11 H15 C H sing 1.09 N N
33 C12 H16 C H sing 1.09 N N
34 C12 H17 C H sing 1.09 N N
35 C12 H18 C H sing 1.09 N N
36 C14 H19 C H sing 1.09 N N
37 C14 H20 C H sing 1.09 N N
38 C18 H21 C H sing 1.09 N N
39 C18 H22 C H sing 1.09 N N
40 C19 H23 C H sing 1.09 N N
41 C19 H24 C H sing 1.09 N N
42 C19 H25 C H sing 1.09 N N
43 N16 H26 N H sing 0.97 N N
44 O8 H27 O H sing 0.97 N N



T9O : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
T9O 8hzu Open in New Window Bound ligand 1 1