Chemical Components in the PDB

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4TK : Summary

Code

4TK

One-letter code

X

Molecule name

N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-2,2-dimethylpropanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-2,2-dimethylpropanamide
OpenEye OEToolkits 1.9.2 N-[(1R)-1-(4-bromophenyl)-2-(oxidanylamino)-2-oxidanylidene-ethyl]-2,2-dimethyl-propanamide

Formula

C13 H17 Br N2 O3

Formal charge

0

Molecular weight

329.19 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c1ccc(Br)cc1)(NC(=O)C(C)(C)C)C(=O)NO
SMILES CACTVS 3.385 CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(Br)cc1
SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)C(=O)NC(c1ccc(cc1)Br)C(=O)NO
Canonical SMILES CACTVS 3.385 CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(Br)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)C(=O)N[C@H](c1ccc(cc1)Br)C(=O)NO

IUPAC InChI

InChI=1S/C13H17BrN2O3/c1-13(2,3)12(18)15-10(11(17)16-19)8-4-6-9(14)7-5-8/h4-7,10,19H,1-3H3,(H,15,18)(H,16,17)/t10-/m1/s1

IUPAC InChI key

QSMFBPVNXFNEGF-SNVBAGLBSA-N
4TK

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-22

Last modified at

2016-03-25

Status

Released

Obsoleted

Not Assigned



4TK : Atoms of Molecule

Total Number of Atoms: 36
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CA C C1 R N N 0 1.271 0.665 0.548
2 N N N1 N N N 0 2.086 -0.417 -0.009
3 CAO C C2 N N N 0 3.343 -0.612 0.438
4 OAE O O1 N N N 0 3.798 0.108 1.301
5 CAS C C3 N N N 0 4.181 -1.725 -0.136
6 CAA C C4 N N N 0 5.555 -1.728 0.539
7 CAB C C5 N N N 0 3.488 -3.066 0.112
8 CAC C C6 N N N 0 4.354 -1.511 -1.641
9 C C C7 N N N 0 1.575 1.95 -0.18
10 O O O2 N N N 0 2.393 1.96 -1.076
11 NAL N N2 N N N 0 0.939 3.086 0.165
12 OAF O O3 N N N 0 1.224 4.293 -0.519
13 BRG BR BR1 N N N 0 -4.7 -0.708 -0.121
14 CAQ C C8 N Y N 0 -0.189 0.329 0.384
15 CAJ C C9 N Y N 0 -1.082 0.616 1.4
16 CAH C C10 N Y N 0 -2.421 0.308 1.25
17 CAP C C11 N Y N 0 -2.868 -0.287 0.084
18 CAI C C12 N Y N 0 -1.974 -0.573 -0.932
19 CAK C C13 N Y N 0 -0.636 -0.26 -0.783
20 H1 H H1 N N N 0 1.5 0.785 1.607
21 H2 H H2 N N N 0 1.722 -0.992 -0.7
22 H3 H H3 N N N 0 5.432 -1.881 1.612
23 H4 H H4 N N N 0 6.161 -2.533 0.125
24 H5 H H5 N N N 0 6.049 -0.773 0.363
25 H6 H H6 N N N 0 3.365 -3.219 1.185
26 H7 H H7 N N N 0 2.51 -3.064 -0.368
27 H8 H H8 N N N 0 4.095 -3.871 -0.302
28 H9 H H9 N N N 0 4.96 -2.316 -2.055
29 H10 H H10 N N N 0 3.376 -1.508 -2.122
30 H11 H H11 N N N 0 4.848 -0.555 -1.817
31 H12 H H12 N N N 0 0.285 3.078 0.881
32 H13 H H13 N N N 0 0.719 5.054 -0.202
33 H14 H H14 N N N 0 -0.733 1.08 2.311
34 H17 H H17 N N N 0 0.061 -0.481 -1.578
35 H15 H H15 N N N 0 -3.119 0.532 2.044
36 H16 H H16 N N N 0 -2.322 -1.038 -1.842



4TK : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAC CAS C C sing 1.53 N N
2 OAF NAL O N sing 1.42 N N
3 NAL C N C sing 1.35 N N
4 CAS CAA C C sing 1.53 N N
5 CAS CAO C C sing 1.51 N N
6 CAS CAB C C sing 1.53 N N
7 O C O C doub 1.21 N N
8 C CA C C sing 1.51 N N
9 CAO OAE C O doub 1.21 N N
10 CAO N C N sing 1.35 N N
11 N CA N C sing 1.46 N N
12 CA CAQ C C sing 1.51 N N
13 CAQ CAJ C C doub 1.38 N Y
14 CAQ CAK C C sing 1.38 N Y
15 CAJ CAH C C sing 1.38 N Y
16 CAK CAI C C doub 1.38 N Y
17 CAH CAP C C doub 1.38 N Y
18 CAI CAP C C sing 1.38 N Y
19 CAP BRG C BR sing 1.89 N N
20 CA H1 C H sing 1.09 N N
21 N H2 N H sing 0.97 N N
22 CAA H3 C H sing 1.09 N N
23 CAA H4 C H sing 1.09 N N
24 CAA H5 C H sing 1.09 N N
25 CAB H6 C H sing 1.09 N N
26 CAB H7 C H sing 1.09 N N
27 CAB H8 C H sing 1.09 N N
28 CAC H9 C H sing 1.09 N N
29 CAC H10 C H sing 1.09 N N
30 CAC H11 C H sing 1.09 N N
31 NAL H12 N H sing 0.97 N N
32 OAF H13 O H sing 0.97 N N
33 CAJ H14 C H sing 1.08 N N
34 CAH H15 C H sing 1.08 N N
35 CAI H16 C H sing 1.08 N N
36 CAK H17 C H sing 1.08 N N



4TK : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
4TK 4zx3 Open in New Window Bound ligand 1 1
4TK 4zx9 Open in New Window Bound ligand 12 1