Chemical Components in the PDB

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E6K : Summary

Code

E6K

One-letter code

X

Molecule name

5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)amino]pentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)amino]pentanoic acid
OpenEye OEToolkits 2.0.7 5-[[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylamino]pentanoic acid

Formula

C19 H17 N O8 S

Formal charge

0

Molecular weight

419.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
SMILES CACTVS 3.385 OC(=O)CCCCN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NCCCCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCCCN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NCCCCC(=O)O

IUPAC InChI

InChI=1S/C19H17NO8S/c21-14(22)7-3-4-8-20-29(27,28)13-9-12-15(19(26)18(13)25)17(24)11-6-2-1-5-10(11)16(12)23/h1-2,5-6,9,20,25-26H,3-4,7-8H2,(H,21,22)

IUPAC InChI key

QKSBODUPEIWERR-UHFFFAOYSA-N
E6K

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-02

Last modified at

2022-03-11

Status

Released

Obsoleted

Not Assigned



E6K : Atoms of Molecule

Total Number of Atoms: 46
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 0.066 -0.211 1.135
2 C2 C C2 N Y N 0 -0.942 0.753 1.255
3 C3 C C3 N Y N 0 -1.414 -1.635 -0.115
4 C4 C C4 N Y N 0 -2.425 -0.684 -0.017
5 C5 C C5 N Y N 0 -2.19 0.52 0.679
6 C6 C C6 N N N 0 -3.267 1.523 0.791
7 C8 C C7 N Y N 0 -5.354 2.456 -0.205
8 O1 O O1 N N N 0 1.284 0.01 1.693
9 C10 C C8 N Y N 0 -6.698 1.14 -1.698
10 C11 C C9 N Y N 0 -5.822 0.074 -1.575
11 C12 C C10 N Y N 0 -4.697 0.196 -0.766
12 C13 C C11 N N N 0 -3.749 -0.932 -0.621
13 C14 C C12 N N N 0 3.054 -0.784 -0.094
14 C16 C C13 N N N 0 5.107 0.608 -0.401
15 C17 C C14 N N N 0 6.381 0.788 -1.227
16 C18 C C15 N N N 0 7.147 1.981 -0.716
17 O3 O O2 N N N 0 -4.056 -2.046 -0.996
18 O4 O O3 N N N 0 -3.173 2.44 1.582
19 O7 O O4 N N N 0 0.557 -3.674 -0.438
20 S S S1 N N N 0 1.097 -2.603 0.324
21 O O O5 N N N 0 1.627 -2.77 1.632
22 N N N1 N N N 0 2.31 -1.943 -0.591
23 C15 C C16 N N N 0 4.329 -0.604 -0.92
24 O6 O O6 N N N 0 6.717 2.621 0.214
25 O5 O O7 N N N 0 8.307 2.332 -1.294
26 C C C17 N Y N 0 -0.176 -1.393 0.454
27 C9 C C18 N Y N 0 -6.467 2.321 -1.017
28 C7 C C19 N Y N 0 -4.462 1.397 -0.073
29 O2 O O8 N N N 0 -0.705 1.907 1.927
30 H2 H H1 N N N 0 -1.596 -2.564 -0.636
31 H3 H H2 N N N 0 -5.179 3.381 0.325
32 H H H3 N N N 0 1.362 -0.306 2.603
33 H5 H H4 N N N 0 -7.572 1.046 -2.326
34 H6 H H5 N N N 0 -6.013 -0.848 -2.104
35 H8 H H6 N N N 0 2.435 0.11 -0.181
36 H9 H H7 N N N 0 3.318 -0.942 0.952
37 H12 H H8 N N N 0 5.371 0.449 0.645
38 H13 H H9 N N N 0 4.488 1.501 -0.488
39 H15 H H10 N N N 0 7.0 -0.106 -1.14
40 H14 H H11 N N N 0 6.117 0.946 -2.273
41 H7 H H12 N N N 0 2.527 -2.325 -1.456
42 H10 H H13 N N N 0 4.948 -1.497 -0.833
43 H11 H H14 N N N 0 4.065 -0.445 -1.966
44 H16 H H15 N N N 0 8.762 3.104 -0.931
45 H1 H H17 N N N 0 -0.362 2.622 1.373
46 H4 H H16 N N N 0 -7.159 3.143 -1.119



E6K : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O S O S doub 1.42 N N
2 C S C S sing 1.76 N N
3 C C1 C C sing 1.39 N Y
4 O1 C1 O C sing 1.36 N N
5 C1 C2 C C doub 1.4 N Y
6 O2 C2 O C sing 1.36 N N
7 C3 C C C doub 1.38 N Y
8 C4 C3 C C sing 1.39 N Y
9 C4 C5 C C doub 1.41 N Y
10 C2 C5 C C sing 1.39 N Y
11 C5 C6 C C sing 1.48 N N
12 C6 C7 C C sing 1.48 N N
13 C7 C8 C C doub 1.39 N Y
14 C8 C9 C C sing 1.38 N Y
15 C9 C10 C C doub 1.38 N Y
16 C10 C11 C C sing 1.39 N Y
17 C11 C12 C C doub 1.39 N Y
18 C7 C12 C C sing 1.41 N Y
19 C12 C13 C C sing 1.48 N N
20 C13 C4 C C sing 1.48 N N
21 O3 C13 O C doub 1.21 N N
22 O4 C6 O C doub 1.21 N N
23 N S N S sing 1.66 N N
24 C14 N C N sing 1.46 N N
25 C15 C14 C C sing 1.53 N N
26 C16 C15 C C sing 1.53 N N
27 C17 C16 C C sing 1.53 N N
28 C18 C17 C C sing 1.51 N N
29 O5 C18 O C sing 1.34 N N
30 O6 C18 O C doub 1.21 N N
31 S O7 S O doub 1.42 N N
32 C3 H2 C H sing 1.08 N N
33 C8 H3 C H sing 1.08 N N
34 O1 H O H sing 0.97 N N
35 C10 H5 C H sing 1.08 N N
36 C11 H6 C H sing 1.08 N N
37 C14 H8 C H sing 1.09 N N
38 C14 H9 C H sing 1.09 N N
39 C16 H12 C H sing 1.09 N N
40 C16 H13 C H sing 1.09 N N
41 C17 H15 C H sing 1.09 N N
42 C17 H14 C H sing 1.09 N N
43 N H7 N H sing 0.97 N N
44 C15 H10 C H sing 1.09 N N
45 C15 H11 C H sing 1.09 N N
46 O5 H16 O H sing 0.97 N N
47 C9 H4 C H sing 1.08 N N
48 O2 H1 O H sing 0.97 N N



E6K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E6K 5sc8 Open in New Window Bound ligand 4 1