Chemical Components in the PDB

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S0Z : Summary

Code

S0Z

One-letter code

X

Molecule name

methyl (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamido)-2-phenylacetate

Synonyms

methyl (2R)-2-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonylamino]-2-phenyl-ethanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl (2~{R})-2-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-6-yl)carbonylamino]-2-phenyl-ethanoate

Formula

C17 H16 B N O5

Formal charge

0

Molecular weight

325.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)[CH](NC(=O)c1ccc2COB(O)c2c1)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 B1(c2cc(ccc2CO1)C(=O)NC(c3ccccc3)C(=O)OC)O
Canonical SMILES CACTVS 3.385 COC(=O)[C@H](NC(=O)c1ccc2COB(O)c2c1)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 B1(c2cc(ccc2CO1)C(=O)N[C@H](c3ccccc3)C(=O)OC)O

IUPAC InChI

InChI=1S/C17H16BNO5/c1-23-17(21)15(11-5-3-2-4-6-11)19-16(20)12-7-8-13-10-24-18(22)14(13)9-12/h2-9,15,22H,10H2,1H3,(H,19,20)/t15-/m1/s1

IUPAC InChI key

QLGLQJGWGVNAIY-OAHLLOKOSA-N
S0Z

wwPDB Information

Atom count

40 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-04

Last modified at

2021-08-06

Status

Released

Obsoleted

Not Assigned



S0Z : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C15 C C1 N Y N 0 2.833 -1.706 -1.082
2 C14 C C2 N Y N 0 4.003 -1.115 -0.648
3 C13 C C3 N N N 0 5.453 -1.447 -0.884
4 C12 C C4 N Y N 0 3.951 0.014 0.171
5 C11 C C5 N Y N 0 2.726 0.546 0.551
6 C16 C C6 N Y N 0 1.61 -1.181 -0.713
7 O5 O O1 N N N 0 0.185 1.485 1.222
8 C9 C C7 N N N 0 0.237 0.503 0.508
9 C10 C C8 N Y N 0 1.548 -0.054 0.11
10 O4 O O2 N N N 0 6.272 -0.504 -0.196
11 B B B1 N N N 0 5.435 0.426 0.476
12 N N N1 N N N 0 -0.901 -0.08 0.08
13 C2 C C9 R N N 0 -2.199 0.472 0.474
14 C C C10 N N N 0 -2.582 1.581 -0.471
15 O1 O O3 N N N 0 -3.741 2.237 -0.302
16 C1 C C11 N N N 0 -4.045 3.294 -1.25
17 O O O4 N N N 0 -1.845 1.881 -1.381
18 C3 C C12 N Y N 0 -3.243 -0.614 0.423
19 C8 C C13 N Y N 0 -3.228 -1.539 -0.605
20 C7 C C14 N Y N 0 -4.186 -2.534 -0.652
21 C6 C C15 N Y N 0 -5.158 -2.606 0.328
22 C5 C C16 N Y N 0 -5.172 -1.683 1.356
23 C4 C C17 N Y N 0 -4.211 -0.689 1.406
24 H1 H H1 N N N 0 2.874 -2.579 -1.716
25 H2 H H2 N N N 0 5.661 -2.45 -0.511
26 H3 H H3 N N N 0 5.667 -1.404 -1.952
27 H4 H H4 N N N 0 2.687 1.42 1.185
28 H5 H H5 N N N 0 0.698 -1.645 -1.06
29 H7 H H7 N N N 0 -0.86 -0.864 -0.49
30 H8 H H8 N N N 0 -2.134 0.865 1.489
31 H9 H H9 N N N 0 -3.267 4.057 -1.205
32 H10 H H10 N N N 0 -4.087 2.878 -2.257
33 H11 H H11 N N N 0 -5.007 3.741 -1.0
34 H12 H H12 N N N 0 -2.469 -1.482 -1.371
35 H13 H H13 N N N 0 -4.175 -3.256 -1.456
36 H14 H H14 N N N 0 -5.906 -3.384 0.291
37 H15 H H15 N N N 0 -5.931 -1.738 2.122
38 H16 H H16 N N N 0 -4.22 0.03 2.212
39 O2 O O5 N N N 0 5.86 1.522 1.274
40 H6 H H6 N N N 0 6.821 1.61 1.341



S0Z : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O5 C9 O C doub 1.22 N N
2 B C12 B C sing 1.57 N N
3 B O4 B O sing 1.42 N N
4 C7 C8 C C doub 1.38 N Y
5 C7 C6 C C sing 1.38 N Y
6 C11 C12 C C doub 1.39 N Y
7 C11 C10 C C sing 1.39 N Y
8 C8 C3 C C sing 1.38 N Y
9 C12 C14 C C sing 1.4 N Y
10 O4 C13 O C sing 1.43 N N
11 C6 C5 C C doub 1.38 N Y
12 C9 C10 C C sing 1.48 N N
13 C9 N C N sing 1.35 N N
14 C10 C16 C C doub 1.4 N Y
15 C14 C13 C C sing 1.51 N N
16 C14 C15 C C doub 1.38 N Y
17 C3 C2 C C sing 1.51 N N
18 C3 C4 C C doub 1.38 N Y
19 C2 N C N sing 1.46 N N
20 C2 C C C sing 1.51 N N
21 C16 C15 C C sing 1.38 N Y
22 C5 C4 C C sing 1.38 N Y
23 C O C O doub 1.21 N N
24 C O1 C O sing 1.34 N N
25 O1 C1 O C sing 1.45 N N
26 C15 H1 C H sing 1.08 N N
27 C13 H2 C H sing 1.09 N N
28 C13 H3 C H sing 1.09 N N
29 C11 H4 C H sing 1.08 N N
30 C16 H5 C H sing 1.08 N N
31 N H7 N H sing 0.97 N N
32 C2 H8 C H sing 1.09 N N
33 C1 H9 C H sing 1.09 N N
34 C1 H10 C H sing 1.09 N N
35 C1 H11 C H sing 1.09 N N
36 C8 H12 C H sing 1.08 N N
37 C7 H13 C H sing 1.08 N N
38 C6 H14 C H sing 1.08 N N
39 C5 H15 C H sing 1.08 N N
40 C4 H16 C H sing 1.08 N N
41 B O2 B O sing 1.42 N N
42 O2 H6 O H sing 0.97 N N



S0Z : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
S0Z 7au0 Open in New Window Bound ligand 1 1