Chemical Components in the PDB

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6FS : Summary

Code

6FS

One-letter code

X

Molecule name

N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-methoxy-5-({[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonyl}methyl)phenyl]glycine
OpenEye OEToolkits 2.0.4 2-[[2-methoxy-5-[[(~{E})-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]amino]ethanoic acid

Formula

C21 H25 N O8 S

Formal charge

0

Molecular weight

451.49 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cc(c(c1OC)\C=C\S(Cc2ccc(c(c2)NCC(O)=O)OC)(=O)=O)OC)OC
SMILES CACTVS 3.385 COc1cc(OC)c(C=C[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1
SMILES OpenEye OEToolkits 2.0.4 COc1ccc(cc1NCC(=O)O)CS(=O)(=O)C=Cc2c(cc(cc2OC)OC)OC
Canonical SMILES CACTVS 3.385 COc1cc(OC)c(\C=C\[S](=O)(=O)Cc2ccc(OC)c(NCC(O)=O)c2)c(OC)c1
Canonical SMILES OpenEye OEToolkits 2.0.4 COc1ccc(cc1NCC(=O)O)CS(=O)(=O)/C=C/c2c(cc(cc2OC)OC)OC

IUPAC InChI

InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+

IUPAC InChI key

OWBFCJROIKNMGD-BQYQJAHWSA-N
6FS

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-31

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned



6FS : Atoms of Molecule

Total Number of Atoms: 56
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 6.079 0.917 -0.659
2 C10 C C8 N N N 0 5.228 3.457 -1.012
3 C11 C C9 N N N 0 1.564 -0.166 0.265
4 C12 C C10 N N N 0 -0.918 0.662 -0.805
5 C13 C C11 N Y N 0 -2.688 2.341 -0.248
6 C14 C C12 N Y N 0 -4.003 2.683 0.0080
7 C15 C C13 N Y N 0 -4.988 1.71 -0.0080
8 C16 C C14 N Y N 0 -4.651 0.386 -0.284
9 C17 C C18 N Y N 0 -3.329 0.05 -0.539
10 C18 C C17 N Y N 0 -2.352 1.028 -0.521
11 C19 C C15 N N N 0 -6.554 3.421 0.518
12 C2 C C2 N Y N 0 4.786 1.239 -0.282
13 C20 C C21 N N N 0 -5.285 -1.993 -0.591
14 C21 C C16 N N N 0 -6.525 -2.849 -0.549
15 C3 C C3 N Y N 0 3.956 0.255 0.268
16 C4 C C20 N Y N 0 4.439 -1.049 0.433
17 C5 C C4 N Y N 0 5.735 -1.356 0.056
18 C6 C C5 N Y N 0 6.552 -0.377 -0.493
19 C7 C C6 N N N 0 8.243 -2.037 -0.672
20 C8 C C7 N N N 0 4.2 -3.317 1.104
21 C9 C C19 N N N 0 2.576 0.59 0.672
22 H1 H H1 N N N 0 6.719 1.674 -1.087
23 H10 H H9 N N N 0 4.735 4.426 -1.086
24 H11 H H12 N N N 0 1.749 -1.026 -0.361
25 H12 H H14 N N N 0 -0.888 -0.193 -1.481
26 H13 H H15 N N N 0 -1.922 3.102 -0.238
27 H14 H H16 N N N 0 -4.262 3.709 0.222
28 H15 H H25 N N N 0 -6.566 -0.365 -0.122
29 H17 H H21 N N N 0 -3.064 -0.975 -0.753
30 H19 H H18 N N N 0 -6.255 4.028 -0.337
31 H2 H H20 N N N 0 -7.26 -4.675 -0.748
32 H20 H H24 N N N 0 -4.835 -2.053 -1.582
33 H5 H H2 N N N 0 6.11 -2.361 0.183
34 H71 H H4 N N N 0 7.597 -2.708 -1.238
35 H72 H H3 N N N 0 8.184 -2.284 0.388
36 H73 H H5 N N N 0 9.272 -2.149 -1.014
37 H81 H H7 N N N 0 4.495 -3.691 0.123
38 H82 H H6 N N N 0 3.459 -3.986 1.541
39 H83 H H8 N N N 0 5.075 -3.27 1.753
40 H9 H H22 N N N 0 2.391 1.45 1.298
41 H9L H H11 N N N 0 5.529 3.125 -2.006
42 H9M H H10 N N N 0 6.109 3.546 -0.376
43 H9N H H13 N N N 0 -0.412 1.509 -1.269
44 H9O H H19 N N N 0 -7.621 3.551 0.701
45 H9P H H17 N N N 0 -5.994 3.733 1.399
46 H9Q H H23 N N N 0 -4.573 -2.348 0.154
47 N1 N N1 N N N 0 -5.642 -0.602 -0.302
48 O1 O O6 N N N 0 7.82 -0.687 -0.87
49 O2 O O8 N N N 0 3.64 -2.009 0.965
50 O3 O O4 N N N 0 4.325 2.506 -0.445
51 O4 O O3 N N N 0 -0.6 -0.98 1.273
52 O5 O O7 N N N 0 0.062 1.386 1.568
53 O6 O O5 N N N 0 -6.282 2.045 0.244
54 O7 O O1 N N N 0 -6.438 -4.167 -0.786
55 O8 O O2 N N N 0 -7.596 -2.348 -0.303
56 S1 S S1 N N N 0 -0.083 0.235 0.747



6FS : 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 C19 O6 C O sing 1.43 N N
2 O6 C15 O C sing 1.36 N N
3 N1 C20 N C sing 1.46 N N
4 N1 C16 N C sing 1.4 N N
5 C20 C21 C C sing 1.51 N N
6 C15 C16 C C doub 1.39 N Y
7 C15 C14 C C sing 1.38 N Y
8 O5 S1 O S doub 1.42 N N
9 C16 C17 C C sing 1.39 N Y
10 O8 C21 O C doub 1.21 N N
11 C14 C13 C C doub 1.38 N Y
12 C21 O7 C O sing 1.34 N N
13 C17 C18 C C doub 1.38 N Y
14 C13 C18 C C sing 1.38 N Y
15 C18 C12 C C sing 1.51 N N
16 S1 C12 S C sing 1.81 N N
17 S1 O4 S O doub 1.42 N N
18 S1 C11 S C sing 1.76 N N
19 C10 O3 C O sing 1.43 N N
20 O3 C2 O C sing 1.36 N N
21 C9 C11 C C doub 1.33 E N
22 C9 C3 C C sing 1.48 N N
23 C2 C3 C C doub 1.4 N Y
24 C2 C1 C C sing 1.38 N Y
25 C3 C4 C C sing 1.4 N Y
26 C1 C6 C C doub 1.39 N Y
27 C4 O2 C O sing 1.36 N N
28 C4 C5 C C doub 1.38 N Y
29 O2 C8 O C sing 1.43 N N
30 C6 C5 C C sing 1.39 N Y
31 C6 O1 C O sing 1.36 N N
32 O1 C7 O C sing 1.43 N N
33 C1 H1 C H sing 1.08 N N
34 C5 H5 C H sing 1.08 N N
35 C7 H72 C H sing 1.09 N N
36 C7 H71 C H sing 1.09 N N
37 C7 H73 C H sing 1.09 N N
38 C8 H82 C H sing 1.09 N N
39 C8 H81 C H sing 1.09 N N
40 C8 H83 C H sing 1.09 N N
41 C10 H10 C H sing 1.09 N N
42 C10 H9M C H sing 1.09 N N
43 C10 H9L C H sing 1.09 N N
44 C11 H11 C H sing 1.08 N N
45 C12 H9N C H sing 1.09 N N
46 C12 H12 C H sing 1.09 N N
47 C13 H13 C H sing 1.08 N N
48 C14 H14 C H sing 1.08 N N
49 C19 H9P C H sing 1.09 N N
50 C19 H19 C H sing 1.09 N N
51 C19 H9O C H sing 1.09 N N
52 O7 H2 O H sing 0.97 N N
53 C17 H17 C H sing 1.08 N N
54 C9 H9 C H sing 1.08 N N
55 C20 H9Q C H sing 1.09 N N
56 C20 H20 C H sing 1.09 N N
57 N1 H15 N H sing 0.97 N N



6FS : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
6FS 5j18 Open in New Window Bound ligand 1 1
6FS 5j2r Open in New Window Bound ligand 1 1
6FS 5ov7 Open in New Window Bound ligand 2 1