Chemical Components in the PDB

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I7K : Summary

Code

I7K

One-letter code

X

Molecule name

1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid
OpenEye OEToolkits 2.0.7 1-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperidine-4-carboxylic acid

Formula

C20 H17 N O8 S

Formal charge

0

Molecular weight

431.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCC(CC1)C(=O)O
SMILES CACTVS 3.385 OC(=O)C1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCC(CC4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCC(CC4)C(=O)O

IUPAC InChI

InChI=1S/C20H17NO8S/c22-16-11-3-1-2-4-12(11)17(23)15-13(16)9-14(18(24)19(15)25)30(28,29)21-7-5-10(6-8-21)20(26)27/h1-4,9-10,24-25H,5-8H2,(H,26,27)

IUPAC InChI key

GAZMUVGYYAVFHP-UHFFFAOYSA-N
I7K

wwPDB Information

Atom count

47 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-20

Last modified at

2022-03-11

Status

Released

Obsoleted

Not Assigned



I7K : Atoms of Molecule

Total Number of Atoms: 47
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C16 C C1 N N N 0 4.218 1.423 -0.7
2 C17 C C2 N N N 0 4.169 2.929 -0.699
3 C18 C C3 N N N 0 3.86 0.9 0.693
4 C19 C C4 N N N 0 3.944 -0.629 0.697
5 C15 C C5 N N N 0 3.216 0.881 -1.723
6 C13 C C6 N N N 0 -3.005 -0.969 -1.087
7 C11 C C7 N Y N 0 -5.107 0.096 -1.902
8 C12 C C8 N Y N 0 -4.123 -0.014 -0.926
9 C10 C C9 N Y N 0 -6.145 0.997 -1.735
10 C1 C C10 N Y N 0 0.391 -0.635 1.464
11 C2 C C11 N Y N 0 -0.783 0.059 1.784
12 C6 C C12 N N N 0 -3.142 0.673 1.265
13 C5 C C13 N Y N 0 -1.895 -0.049 0.95
14 C4 C C14 N Y N 0 -1.827 -0.855 -0.206
15 C8 C C15 N Y N 0 -5.24 1.69 0.38
16 C3 C C16 N Y N 0 -0.651 -1.537 -0.506
17 C7 C C17 N Y N 0 -4.19 0.792 0.226
18 O7 O O1 N N N 0 1.691 -2.97 -1.285
19 S S S1 N N N 0 1.932 -2.289 -0.062
20 O O O2 N N N 0 2.335 -2.951 1.13
21 N N N1 N N N 0 3.094 -1.153 -0.38
22 O6 O O3 N N N 0 3.878 3.523 0.312
23 O5 O O4 N N N 0 4.449 3.611 -1.821
24 C14 C C18 N N N 0 3.293 -0.649 -1.746
25 C C C19 N Y N 0 0.448 -1.423 0.327
26 O3 O O5 N N N 0 -3.059 -1.841 -1.933
27 C9 C C20 N Y N 0 -6.21 1.788 -0.603
28 O4 O O6 N N N 0 -3.308 1.165 2.364
29 O2 O O7 N N N 0 -0.838 0.831 2.898
30 O1 O O8 N N N 0 1.477 -0.533 2.272
31 H11 H H1 N N N 0 5.222 1.092 -0.965
32 H14 H H2 N N N 0 4.56 1.305 1.424
33 H13 H H3 N N N 0 2.847 1.209 0.949
34 H15 H H4 N N N 0 4.976 -0.939 0.531
35 H16 H H5 N N N 0 3.596 -1.012 1.657
36 H10 H H6 N N N 0 2.209 1.191 -1.444
37 H9 H H7 N N N 0 3.457 1.273 -2.711
38 H6 H H8 N N N 0 -5.061 -0.519 -2.789
39 H5 H H9 N N N 0 -6.909 1.082 -2.494
40 H3 H H10 N N N 0 -5.297 2.312 1.261
41 H2 H H11 N N N 0 -0.596 -2.155 -1.39
42 H12 H H12 N N N 0 4.404 4.575 -1.772
43 H7 H H13 N N N 0 2.515 -1.044 -2.398
44 H8 H H14 N N N 0 4.272 -0.96 -2.111
45 H4 H H15 N N N 0 -7.024 2.488 -0.485
46 H1 H H16 N N N 0 -0.571 1.749 2.754
47 H H H17 N N N 0 1.509 -1.198 2.974



I7K : Chemical Bonds

Total Number of Bonds: 50
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 1.38 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 1.47 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 1.38 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 1.22 N N
22 O4 C6 O C doub 1.22 N N
23 N S N S sing 1.66 N N
24 N C14 N C sing 1.47 N N
25 C14 C15 C C sing 1.53 N N
26 C15 C16 C C sing 1.53 N N
27 C17 C16 C C sing 1.51 N N
28 O5 C17 O C sing 1.34 N N
29 O6 C17 O C doub 1.21 N N
30 C16 C18 C C sing 1.53 N N
31 C18 C19 C C sing 1.53 N N
32 C19 N C N sing 1.47 N N
33 S O7 S O doub 1.42 N N
34 C16 H11 C H sing 1.09 N N
35 C18 H14 C H sing 1.09 N N
36 C18 H13 C H sing 1.09 N N
37 C19 H15 C H sing 1.09 N N
38 C19 H16 C H sing 1.09 N N
39 C15 H10 C H sing 1.09 N N
40 C15 H9 C H sing 1.09 N N
41 C11 H6 C H sing 1.08 N N
42 C10 H5 C H sing 1.08 N N
43 C8 H3 C H sing 1.08 N N
44 C3 H2 C H sing 1.08 N N
45 O5 H12 O H sing 0.97 N N
46 C14 H7 C H sing 1.09 N N
47 C14 H8 C H sing 1.09 N N
48 C9 H4 C H sing 1.08 N N
49 O2 H1 O H sing 0.97 N N
50 O1 H O H sing 0.97 N N



I7K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
I7K 5sc9 Open in New Window Bound ligand 7 1