Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

X68 : Summary

Code

X68

One-letter code

X

Molecule name

N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(3-fluorophenyl)glycinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(3-fluorophenyl)glycinamide
OpenEye OEToolkits 2.0.7 (2~{R})-2-(4-bromophenyl)-2-[2-[(3-fluorophenyl)amino]ethanoylamino]-~{N}-oxidanyl-ethanamide

Formula

C16 H15 Br F N3 O3

Formal charge

0

Molecular weight

396.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1ccc(cc1)C(NC(=O)CNc1cccc(F)c1)C(=O)NO
SMILES CACTVS 3.385 ONC(=O)[CH](NC(=O)CNc1cccc(F)c1)c2ccc(Br)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)NCC(=O)NC(c2ccc(cc2)Br)C(=O)NO
Canonical SMILES CACTVS 3.385 ONC(=O)[C@H](NC(=O)CNc1cccc(F)c1)c2ccc(Br)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)F)NCC(=O)N[C@H](c2ccc(cc2)Br)C(=O)NO

IUPAC InChI

InChI=1S/C16H15BrFN3O3/c17-11-6-4-10(5-7-11)15(16(23)21-24)20-14(22)9-19-13-3-1-2-12(18)8-13/h1-8,15,19,24H,9H2,(H,20,22)(H,21,23)/t15-/m1/s1

IUPAC InChI key

CJYHJSOVGCDGDR-OAHLLOKOSA-N
X68

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-31

Last modified at

2023-01-13

Status

Released

Obsoleted

Not Assigned



X68 : Atoms of Molecule

Total Number of Atoms: 39
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 N N N 0 2.865 0.028 -0.064
2 C15 C C2 N Y N 0 5.31 0.157 -0.455
3 C17 C C3 N Y N 0 7.677 0.304 -0.81
4 C06 C C10 R N N 0 -0.674 -1.388 -0.412
5 C21 C C4 N Y N 0 5.365 1.272 0.371
6 C24 C C5 N Y N 0 -4.088 0.015 -1.206
7 C02 C C6 N Y N 0 -4.285 0.878 -0.144
8 C03 C C7 N Y N 0 -3.312 1.009 0.831
9 C04 C C8 N Y N 0 -2.143 0.277 0.742
10 C05 C C9 N Y N 0 -1.946 -0.586 -0.32
11 C07 C C11 N N N 0 -0.764 -2.58 0.505
12 C12 C C12 N N N 0 1.698 -0.833 -0.472
13 C16 C C13 N Y N 0 6.471 -0.326 -1.045
14 C18 C C14 N Y N 0 7.732 1.414 0.012
15 C19 C C15 N Y N 0 6.576 1.898 0.603
16 N11 N N2 N N N 0 0.461 -0.551 -0.016
17 C23 C C16 N Y N 0 -2.921 -0.721 -1.291
18 F20 F F1 N N N 0 6.632 2.983 1.406
19 N08 N N1 N N N 0 -1.739 -3.494 0.329
20 N14 N N3 N N N 0 4.089 -0.482 -0.687
21 O09 O O1 N N N 0 -1.824 -4.614 1.191
22 O10 O O2 N N N 0 0.041 -2.717 1.402
23 O22 O O3 N N N 0 1.871 -1.779 -1.21
24 BR01 BR BR1 N N N 0 -5.885 1.88 -0.024
25 H1 H H1 N N N 0 2.692 1.054 -0.39
26 H2 H H2 N N N 0 2.973 0.004 1.02
27 H3 H H3 N N N 0 8.58 -0.072 -1.269
28 H4 H H4 N N N 0 4.464 1.649 0.831
29 H5 H H5 N N N 0 -4.847 -0.088 -1.967
30 H6 H H6 N N N 0 -3.466 1.683 1.66
31 H7 H H7 N N N 0 -1.383 0.379 1.503
32 H8 H H8 N N N 0 -0.533 -1.729 -1.438
33 H9 H H9 N N N 0 6.431 -1.193 -1.688
34 H10 H H10 N N N 0 8.677 1.904 0.195
35 H11 H H11 N N N 0 -2.766 -1.395 -2.121
36 H12 H H12 N N N 0 -2.383 -3.384 -0.388
37 H13 H H13 N N N 0 0.323 0.206 0.575
38 H14 H H14 N N N 0 4.052 -1.263 -1.261
39 H15 H H15 N N N 0 -2.555 -5.213 0.987



X68 : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O09 N08 O N sing 1.42 N N
2 N08 C07 N C sing 1.35 N N
3 O10 C07 O C doub 1.21 N N
4 C07 C06 C C sing 1.51 N N
5 N14 C13 N C sing 1.47 N N
6 N14 C15 N C sing 1.4 N N
7 C13 C12 C C sing 1.51 N N
8 C12 O22 C O doub 1.21 N N
9 C12 N11 C N sing 1.35 N N
10 N11 C06 N C sing 1.46 N N
11 C06 C05 C C sing 1.51 N N
12 C21 C15 C C doub 1.39 N Y
13 C21 C19 C C sing 1.38 N Y
14 C15 C16 C C sing 1.39 N Y
15 C05 C23 C C doub 1.38 N Y
16 C05 C04 C C sing 1.38 N Y
17 F20 C19 F C sing 1.35 N N
18 C23 C24 C C sing 1.38 N Y
19 C19 C18 C C doub 1.39 N Y
20 C16 C17 C C doub 1.38 N Y
21 C04 C03 C C doub 1.38 N Y
22 C24 C02 C C doub 1.38 N Y
23 C18 C17 C C sing 1.38 N Y
24 C03 C02 C C sing 1.38 N Y
25 C02 BR01 C BR sing 1.89 N N
26 C13 H1 C H sing 1.09 N N
27 C13 H2 C H sing 1.09 N N
28 C17 H3 C H sing 1.08 N N
29 C21 H4 C H sing 1.08 N N
30 C24 H5 C H sing 1.08 N N
31 C03 H6 C H sing 1.08 N N
32 C04 H7 C H sing 1.08 N N
33 C06 H8 C H sing 1.09 N N
34 C16 H9 C H sing 1.08 N N
35 C18 H10 C H sing 1.08 N N
36 C23 H11 C H sing 1.08 N N
37 N08 H12 N H sing 0.97 N N
38 N11 H13 N H sing 0.97 N N
39 N14 H14 N H sing 0.97 N N
40 O09 H15 O H sing 0.97 N N



X68 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
X68 8ez2 Open in New Window Bound ligand 1 1