Chemical Components in the PDB

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E7F : Summary

Code

E7F

One-letter code

X

Molecule name

1-[3-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2,4,6-tris(oxidanyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one

Formula

C21 H24 O10

Formal charge

0

Molecular weight

436.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc(O)c(C(=O)CCc3ccc(O)cc3)c2O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCC(=O)c2c(cc(c(c2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c(C(=O)CCc3ccc(O)cc3)c2O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCC(=O)c2c(cc(c(c2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O

IUPAC InChI

InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1

IUPAC InChI key

VZBPTZZTCBNBOZ-VJXVFPJBSA-N
E7F

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-10

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned



E7F : Atoms of Molecule

Total Number of Atoms: 55
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N Y N 0 -1.503 -0.935 -1.336
2 C02 C C2 N Y N 0 -1.658 -0.16 -0.194
3 C03 C C3 N Y N 0 -0.548 0.3 0.49
4 C04 C C4 N Y N 0 0.742 -0.02 0.025
5 C05 C C5 N Y N 0 0.887 -0.807 -1.133
6 C06 C C6 N Y N 0 -0.235 -1.257 -1.803
7 C07 C C7 N N N 0 1.922 0.461 0.74
8 C08 C C8 N N N 0 3.3 0.116 0.238
9 C09 C C9 N N N 0 4.35 0.739 1.161
10 C10 C C10 N Y N 0 5.728 0.393 0.659
11 C11 C C11 N Y N 0 6.363 1.226 -0.244
12 C12 C C12 N Y N 0 7.626 0.911 -0.705
13 C13 C C13 N Y N 0 8.258 -0.242 -0.262
14 C14 C C14 N Y N 0 7.619 -1.075 0.644
15 C15 C C15 N Y N 0 6.358 -0.753 1.107
16 C16 C C16 N N N 0 -5.964 -2.1 0.689
17 C17 C C17 S N N 0 -5.89 0.258 -0.137
18 C18 C C18 R N N 0 -5.078 1.557 -0.124
19 C19 C C19 R N N 0 -3.652 1.259 -0.597
20 C20 C C20 S N N 0 -3.039 0.181 0.301
21 C21 C C21 R N N 0 -5.191 -0.78 0.744
22 O01 O O1 N N N 0 2.125 -1.122 -1.591
23 O02 O O2 N N N 0 -2.599 -1.387 -1.997
24 O03 O O3 N N N 0 -0.701 1.058 1.604
25 O04 O O4 N N N 0 1.791 1.14 1.738
26 O05 O O5 N N N 0 9.501 -0.553 -0.715
27 O06 O O6 N N N 0 -3.86 -0.988 0.268
28 O07 O O7 N N N 0 -5.684 2.508 -1.002
29 O08 O O8 N N N 0 -2.865 2.449 -0.521
30 O09 O O9 N N N 0 -7.202 0.509 0.37
31 O10 O O10 N N N 0 -5.38 -3.033 1.599
32 H6 H H6 N N N 0 5.87 2.123 -0.589
33 H1 H H1 N N N 0 -0.125 -1.86 -2.692
34 H2 H H2 N N N 0 3.422 -0.967 0.229
35 H3 H H3 N N N 0 3.427 0.505 -0.772
36 H4 H H4 N N N 0 4.228 1.822 1.171
37 H5 H H5 N N N 0 4.222 0.35 2.171
38 H7 H H7 N N N 0 8.121 1.562 -1.411
39 H8 H H8 N N N 0 8.109 -1.973 0.991
40 H9 H H9 N N N 0 5.862 -1.4 1.816
41 H10 H H10 N N N 0 -7.004 -1.923 0.966
42 H11 H H11 N N N 0 -5.922 -2.504 -0.323
43 H12 H H12 N N N 0 -5.96 -0.117 -1.158
44 H13 H H13 N N N 0 -5.05 1.959 0.888
45 H14 H H14 N N N 0 -3.677 0.903 -1.627
46 H15 H H15 N N N 0 -2.978 0.553 1.324
47 H16 H H16 N N N 0 -5.158 -0.421 1.772
48 H17 H H17 N N N 0 2.481 -1.944 -1.227
49 H18 H H18 N N N 0 -2.918 -0.786 -2.685
50 H19 H H19 N N N 0 -0.748 0.547 2.424
51 H23 H H23 N N N 0 -7.704 1.159 -0.14
52 H20 H H20 N N N 0 10.218 -0.191 -0.177
53 H21 H H21 N N N 0 -6.59 2.744 -0.761
54 H22 H H22 N N N 0 -3.199 3.177 -1.063
55 H24 H H24 N N N 0 -5.82 -3.894 1.617



E7F : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O07 C18 O C sing 1.43 N N
2 C18 C19 C C sing 1.53 N N
3 C18 C17 C C sing 1.53 N N
4 O08 C19 O C sing 1.43 N N
5 O09 C17 O C sing 1.43 N N
6 C19 C20 C C sing 1.53 N N
7 C17 C21 C C sing 1.53 N N
8 O02 C01 O C sing 1.36 N N
9 C20 O06 C O sing 1.43 N N
10 C20 C02 C C sing 1.51 N N
11 C21 O06 C O sing 1.43 N N
12 C21 C16 C C sing 1.53 N N
13 O10 C16 O C sing 1.43 N N
14 C01 C02 C C doub 1.39 N Y
15 C01 C06 C C sing 1.39 N Y
16 C02 C03 C C sing 1.38 N Y
17 C06 C05 C C doub 1.38 N Y
18 C03 O03 C O sing 1.36 N N
19 C03 C04 C C doub 1.41 N Y
20 C05 C04 C C sing 1.41 N Y
21 C05 O01 C O sing 1.36 N N
22 C04 C07 C C sing 1.46 N N
23 C07 O04 C O doub 1.21 N N
24 C07 C08 C C sing 1.51 N N
25 C08 C09 C C sing 1.53 N N
26 C09 C10 C C sing 1.51 N N
27 C15 C10 C C doub 1.38 N Y
28 C15 C14 C C sing 1.38 N Y
29 C10 C11 C C sing 1.38 N Y
30 C14 C13 C C doub 1.39 N Y
31 C11 C12 C C doub 1.38 N Y
32 C13 C12 C C sing 1.39 N Y
33 C13 O05 C O sing 1.36 N N
34 C06 H1 C H sing 1.08 N N
35 C08 H2 C H sing 1.09 N N
36 C08 H3 C H sing 1.09 N N
37 C09 H4 C H sing 1.09 N N
38 C09 H5 C H sing 1.09 N N
39 C11 H6 C H sing 1.08 N N
40 C12 H7 C H sing 1.08 N N
41 C14 H8 C H sing 1.08 N N
42 C15 H9 C H sing 1.08 N N
43 C16 H10 C H sing 1.09 N N
44 C16 H11 C H sing 1.09 N N
45 C17 H12 C H sing 1.09 N N
46 C18 H13 C H sing 1.09 N N
47 C19 H14 C H sing 1.09 N N
48 C20 H15 C H sing 1.09 N N
49 C21 H16 C H sing 1.09 N N
50 O01 H17 O H sing 0.97 N N
51 O02 H18 O H sing 0.97 N N
52 O03 H19 O H sing 0.97 N N
53 O05 H20 O H sing 0.97 N N
54 O07 H21 O H sing 0.97 N N
55 O08 H22 O H sing 0.97 N N
56 O09 H23 O H sing 0.97 N N
57 O10 H24 O H sing 0.97 N N



E7F : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E7F 6l7h Open in New Window Bound ligand 1 1