Chemical Components in the PDB

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10B : Summary

Code

10B

One-letter code

X

Molecule name

N-2-(biphenyl-4-ylsulfonyl)-N-2-(isopropyloxy)-acetohydroxamic acid

Synonyms

N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-yloxy)glycinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-yloxy)glycinamide
OpenEye OEToolkits 1.7.6 N-oxidanyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]ethanamide

Formula

C17 H20 N2 O5 S

Formal charge

0

Molecular weight

364.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N(OC(C)C)CC(=O)NO)c2ccc(c1ccccc1)cc2
SMILES CACTVS 3.370 CC(C)ON(CC(=O)NO)[S](=O)(=O)c1ccc(cc1)c2ccccc2
SMILES OpenEye OEToolkits 1.7.6 CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(cc1)c2ccccc2
Canonical SMILES CACTVS 3.370 CC(C)ON(CC(=O)NO)[S](=O)(=O)c1ccc(cc1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(cc1)c2ccccc2

IUPAC InChI

InChI=1S/C17H20N2O5S/c1-13(2)24-19(12-17(20)18-21)25(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,21H,12H2,1-2H3,(H,18,20)

IUPAC InChI key

PHGLPDURIUEELR-UHFFFAOYSA-N
10B

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-18

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned



10B : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C11 C C11 N N N 0 -4.242 0.773 0.61
2 C14 C C14 N Y N 0 0.821 1.411 -0.198
3 C15 C C15 N Y N 0 2.45 -0.723 -0.889
4 C16 C C16 N Y N 0 2.983 0.368 -0.206
5 C17 C C17 N Y N 0 2.159 1.438 0.138
6 C21 C C21 N Y N 0 4.422 0.391 0.153
7 C23 C C23 N Y N 0 6.586 -0.649 0.139
8 C24 C C24 N Y N 0 7.108 0.435 0.822
9 C25 C C25 N Y N 0 6.294 1.496 1.172
10 C26 C C26 N Y N 0 4.954 1.48 0.84
11 C28 C C28 N Y N 0 0.297 0.325 -0.877
12 C29 C C29 N Y N 0 1.109 -0.742 -1.216
13 C30 C C30 N Y N 0 5.246 -0.678 -0.192
14 C31 C C31 N N N 0 -2.826 0.434 0.999
15 C67 C C67 N N N 0 -1.262 -2.439 0.753
16 C68 C C68 N N N 0 -1.107 -3.885 0.277
17 C69 C C69 N N N 0 -1.577 -2.427 2.251
18 H1 H H1 N N N 0 -0.335 -1.896 0.573
19 H10 H H10 N N N 0 -4.631 1.874 2.254
20 H11 H H11 N N N 0 -6.792 2.413 1.698
21 H12 H H12 N N N 0 0.181 2.24 0.068
22 H13 H H13 N N N 0 2.567 2.286 0.667
23 H14 H H14 N N N 0 3.084 -1.555 -1.159
24 H15 H H15 N N N 0 0.694 -1.589 -1.742
25 H16 H H16 N N N 0 4.319 2.31 1.113
26 H17 H H17 N N N 0 6.707 2.34 1.705
27 H18 H H18 N N N 0 8.156 0.451 1.084
28 H19 H H19 N N N 0 7.226 -1.475 -0.132
29 H2 H H2 N N N 0 -0.763 -2.905 2.797
30 H20 H H20 N N N 0 4.838 -1.526 -0.722
31 H3 H H3 N N N 0 -1.687 -1.397 2.59
32 H4 H H4 N N N 0 -2.504 -2.971 2.431
33 H5 H H5 N N N 0 -2.034 -4.429 0.458
34 H6 H H6 N N N 0 -0.883 -3.894 -0.79
35 H7 H H7 N N N 0 -0.294 -4.362 0.823
36 H8 H H8 N N N 0 -2.829 -0.106 1.946
37 H9 H H9 N N N 0 -2.249 1.353 1.107
38 N12 N N12 N N N 0 -2.221 -0.404 -0.039
39 N2 N N2 N N N 0 -4.998 1.54 1.42
40 O13 O O13 N N N 0 -1.837 1.653 -1.347
41 O14 O O14 N N N 0 -1.538 -0.592 -2.403
42 O15 O O15 N N N 0 -2.329 -1.814 0.037
43 O2 O O2 N N N 0 -4.701 0.356 -0.432
44 O7 O O7 N N N 0 -6.329 1.858 1.055
45 S13 S S13 N N N 0 -1.413 0.298 -1.303



10B : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C68 C67 C C sing 1.53 N N
2 C67 C69 C C sing 1.53 N N
3 C67 O15 C O sing 1.43 N N
4 O15 N12 O N sing 1.42 N N
5 C31 N12 C N sing 1.46 N N
6 C31 C11 C C sing 1.51 N N
7 N12 S13 N S sing 1.66 N N
8 O2 C11 O C doub 1.21 N N
9 O14 S13 O S doub 1.42 N N
10 C11 N2 C N sing 1.35 N N
11 S13 O13 S O doub 1.42 N N
12 S13 C28 S C sing 1.76 N N
13 N2 O7 N O sing 1.42 N N
14 C28 C29 C C doub 1.38 N Y
15 C28 C14 C C sing 1.38 N Y
16 C29 C15 C C sing 1.38 N Y
17 C14 C17 C C doub 1.38 N Y
18 C15 C16 C C doub 1.39 N Y
19 C17 C16 C C sing 1.39 N Y
20 C16 C21 C C sing 1.48 N N
21 C26 C21 C C doub 1.39 N Y
22 C26 C25 C C sing 1.38 N Y
23 C21 C30 C C sing 1.39 N Y
24 C25 C24 C C doub 1.38 N Y
25 C30 C23 C C doub 1.38 N Y
26 C24 C23 C C sing 1.38 N Y
27 C67 H1 C H sing 1.09 N N
28 C69 H2 C H sing 1.09 N N
29 C69 H3 C H sing 1.09 N N
30 C69 H4 C H sing 1.09 N N
31 C68 H5 C H sing 1.09 N N
32 C68 H6 C H sing 1.09 N N
33 C68 H7 C H sing 1.09 N N
34 C31 H8 C H sing 1.09 N N
35 C31 H9 C H sing 1.09 N N
36 N2 H10 N H sing 0.97 N N
37 O7 H11 O H sing 0.97 N N
38 C14 H12 C H sing 1.08 N N
39 C17 H13 C H sing 1.08 N N
40 C15 H14 C H sing 1.08 N N
41 C29 H15 C H sing 1.08 N N
42 C26 H16 C H sing 1.08 N N
43 C25 H17 C H sing 1.08 N N
44 C24 H18 C H sing 1.08 N N
45 C23 H19 C H sing 1.08 N N
46 C30 H20 C H sing 1.08 N N



10B : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
10B 4h3x Open in New Window Bound ligand 2 1
10B 4h76 Open in New Window Bound ligand 1 1