Chemical Components in the PDB

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I4L : Summary

Code

I4L

One-letter code

X

Molecule name

(2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid

Formula

C24 H22 N2 O12 S

Formal charge

0

Molecular weight

562.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)C[C](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCN(CC4)C(=O)CC(CC(=O)O)(C(=O)O)O
Canonical SMILES CACTVS 3.385 OC(=O)C[C@@](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCN(CC4)C(=O)C[C@](CC(=O)O)(C(=O)O)O

IUPAC InChI

InChI=1S/C24H22N2O12S/c27-16(10-24(36,23(34)35)11-17(28)29)25-5-7-26(8-6-25)39(37,38)15-9-14-18(22(33)21(15)32)20(31)13-4-2-1-3-12(13)19(14)30/h1-4,9,32-33,36H,5-8,10-11H2,(H,28,29)(H,34,35)/t24-/m0/s1

IUPAC InChI key

PYHLNZSMOIJZLQ-DEOSSOPVSA-N
I4L

wwPDB Information

Atom count

61 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-10

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned



I4L : Atoms of Molecule

Total Number of Atoms: 61
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 -2.287 0.042 -1.554
2 C2 C C2 N Y N 0 -3.289 -0.933 -1.502
3 O2 O O1 N N N 0 -3.256 -1.991 -2.35
4 C3 C C3 N Y N 0 -3.34 1.252 0.237
5 O3 O O2 N N N 0 -5.352 1.213 2.205
6 C4 C C4 N Y N 0 -4.346 0.293 0.304
7 O4 O O3 N N N 0 -5.262 -2.896 -1.063
8 C5 C C5 N Y N 0 -4.322 -0.811 -0.573
9 C6 C C6 N N N 0 -5.391 -1.826 -0.501
10 O6 O O4 N N N 0 6.173 -1.249 2.305
11 O5 O O5 N N N 0 5.162 -2.439 0.741
12 O1 O O6 N N N 0 -1.282 -0.068 -2.46
13 O11 O O7 N N N 0 -1.339 3.288 0.255
14 S S S1 N N N 0 -1.05 2.343 -0.765
15 O O O8 N N N 0 -0.914 2.695 -2.135
16 N N N1 N N N 0 0.367 1.604 -0.33
17 C17 C C7 N N N 0 0.789 1.565 1.077
18 C16 C C8 N N N 0 2.198 2.161 1.182
19 N1 N N2 N N N 0 3.053 1.527 0.169
20 C18 C C9 N N N 0 4.203 0.92 0.524
21 O10 O O9 N N N 0 4.541 0.894 1.688
22 C19 C C10 N N N 0 5.07 0.275 -0.527
23 C20 C C11 S N N 0 6.306 -0.337 0.137
24 O9 O O10 N N N 0 7.047 0.689 0.8
25 C22 C C12 N N N 0 7.185 -0.992 -0.93
26 C23 C C13 N N N 0 8.338 -1.699 -0.265
27 O8 O O11 N N N 0 8.445 -1.681 0.938
28 O7 O O12 N N N 0 9.246 -2.35 -1.01
29 C21 C C14 N N N 0 5.875 -1.375 1.14
30 C15 C C15 N N N 0 2.631 1.566 -1.238
31 C14 C C16 N N N 0 1.222 0.97 -1.344
32 C C C17 N Y N 0 -2.319 1.123 -0.688
33 C13 C C18 N N N 0 -5.44 0.422 1.286
34 C12 C C19 N Y N 0 -6.645 -0.423 1.139
35 C11 C C20 N Y N 0 -7.801 -0.139 1.858
36 C10 C C21 N Y N 0 -8.919 -0.942 1.709
37 C9 C C22 N Y N 0 -8.895 -2.025 0.85
38 C8 C C23 N Y N 0 -7.753 -2.321 0.125
39 C7 C C24 N Y N 0 -6.621 -1.525 0.264
40 H1 H H1 N N N 0 -2.772 -2.755 -2.008
41 H2 H H2 N N N 0 -3.356 2.099 0.908
42 H17 H H3 N N N 0 4.909 -3.078 1.421
43 H H H4 N N N 0 -1.468 0.359 -3.307
44 H13 H H5 N N N 0 0.098 2.151 1.682
45 H14 H H6 N N N 0 0.798 0.533 1.428
46 H11 H H7 N N N 0 2.156 3.235 1.005
47 H12 H H8 N N N 0 2.604 1.967 2.175
48 H16 H H9 N N N 0 4.505 -0.508 -1.033
49 H15 H H10 N N N 0 5.381 1.026 -1.253
50 H21 H H11 N N N 0 7.356 1.393 0.213
51 H19 H H12 N N N 0 6.595 -1.713 -1.495
52 H18 H H13 N N N 0 7.569 -0.227 -1.605
53 H20 H H14 N N N 0 9.967 -2.788 -0.538
54 H10 H H15 N N N 0 2.619 2.598 -1.589
55 H9 H H16 N N N 0 3.322 0.979 -1.844
56 H8 H H17 N N N 0 1.268 -0.104 -1.164
57 H7 H H18 N N N 0 0.814 1.159 -2.337
58 H6 H H19 N N N 0 -7.826 0.705 2.531
59 H5 H H20 N N N 0 -9.816 -0.721 2.268
60 H4 H H21 N N N 0 -9.773 -2.644 0.743
61 H3 H H22 N N N 0 -7.74 -3.169 -0.544



I4L : Chemical Bonds

Total Number of Bonds: 64
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O7 C23 O C sing 1.34 N N
2 C23 O8 C O doub 1.21 N N
3 C23 C22 C C sing 1.51 N N
4 C22 C20 C C sing 1.53 N N
5 O5 C21 O C sing 1.34 N N
6 C20 C21 C C sing 1.51 N N
7 C20 O9 C O sing 1.43 N N
8 C20 C19 C C sing 1.53 N N
9 C21 O6 C O doub 1.21 N N
10 C19 C18 C C sing 1.51 N N
11 C18 O10 C O doub 1.21 N N
12 C18 N1 C N sing 1.35 N N
13 C16 N1 C N sing 1.47 N N
14 C16 C17 C C sing 1.53 N N
15 N1 C15 N C sing 1.47 N N
16 C17 N C N sing 1.47 N N
17 O1 C1 O C sing 1.36 N N
18 C15 C14 C C sing 1.53 N N
19 O2 C2 O C sing 1.36 N N
20 N C14 N C sing 1.47 N N
21 N S N S sing 1.66 N N
22 C1 C2 C C doub 1.4 N Y
23 C1 C C C sing 1.39 N Y
24 C2 C5 C C sing 1.39 N Y
25 O S O S doub 1.42 N N
26 O4 C6 O C doub 1.22 N N
27 S C S C sing 1.76 N N
28 S O11 S O doub 1.42 N N
29 C C3 C C doub 1.38 N Y
30 C5 C6 C C sing 1.48 N N
31 C5 C4 C C doub 1.41 N Y
32 C6 C7 C C sing 1.48 N N
33 C3 C4 C C sing 1.39 N Y
34 C4 C13 C C sing 1.48 N N
35 C7 C8 C C doub 1.39 N Y
36 C7 C12 C C sing 1.41 N Y
37 C8 C9 C C sing 1.38 N Y
38 C13 C12 C C sing 1.48 N N
39 C13 O3 C O doub 1.22 N N
40 C12 C11 C C doub 1.39 N Y
41 C9 C10 C C doub 1.38 N Y
42 C11 C10 C C sing 1.38 N Y
43 O2 H1 O H sing 0.97 N N
44 C3 H2 C H sing 1.08 N N
45 O5 H17 O H sing 0.97 N N
46 O1 H O H sing 0.97 N N
47 C17 H13 C H sing 1.09 N N
48 C17 H14 C H sing 1.09 N N
49 C16 H11 C H sing 1.09 N N
50 C16 H12 C H sing 1.09 N N
51 C19 H16 C H sing 1.09 N N
52 C19 H15 C H sing 1.09 N N
53 O9 H21 O H sing 0.97 N N
54 C22 H19 C H sing 1.09 N N
55 C22 H18 C H sing 1.09 N N
56 O7 H20 O H sing 0.97 N N
57 C15 H10 C H sing 1.09 N N
58 C15 H9 C H sing 1.09 N N
59 C14 H8 C H sing 1.09 N N
60 C14 H7 C H sing 1.09 N N
61 C11 H6 C H sing 1.08 N N
62 C10 H5 C H sing 1.08 N N
63 C9 H4 C H sing 1.08 N N
64 C8 H3 C H sing 1.08 N N



I4L : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
I4L 7qzu Open in New Window Bound ligand 6 1