Chemical Components in the PDB

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I7V : Summary

Code

I7V

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid
OpenEye OEToolkits 2.0.7 (3~{R})-1-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperidine-3-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)N1CCCC(C1)C(=O)O
SMILES CACTVS 3.385 OC(=O)[CH]1CCCN(C1)[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)N4CCCC(C4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1CCCN(C1)[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[C@H](C4)C(=O)O

IUPAC InChI

InChI=1S/C20H17NO8S/c22-16-11-5-1-2-6-12(11)17(23)15-13(16)8-14(18(24)19(15)25)30(28,29)21-7-3-4-10(9-21)20(26)27/h1-2,5-6,8,10,24-25H,3-4,7,9H2,(H,26,27)/t10-/m1/s1

IUPAC InChI key

COKUEECTCYPUSI-SNVBAGLBSA-N
I7V

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

2022-01-21

Last modified at

2022-03-11

Status

Released

Obsoleted

Not Assigned



I7V : 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 C2 C C1 N Y N 0 -1.171 1.681 0.416
2 C4 C C2 N Y N 0 -2.192 -0.52 0.441
3 C5 C C3 N Y N 0 -2.305 0.878 0.291
4 C6 C C4 N N N 0 -3.621 1.479 0.003
5 C8 C C5 N Y N 0 -5.891 1.149 -0.975
6 C9 C C6 N Y N 0 -6.923 0.316 -1.371
7 C10 C C7 N Y N 0 -6.814 -1.055 -1.223
8 O7 O O1 N N N 0 1.516 -2.417 1.251
9 S S S1 N N N 0 1.732 -1.014 1.193
10 O O O2 N N N 0 2.292 -0.269 2.266
11 N N N1 N N N 0 2.703 -0.744 -0.121
12 C19 C C8 N N N 0 3.643 0.386 -0.137
13 C17 C C9 R N N 0 5.043 -0.144 -0.461
14 C18 C C10 N N N 0 5.996 1.015 -0.613
15 O6 O O3 N N N 0 5.597 2.147 -0.476
16 O5 O O4 N N N 0 7.287 0.788 -0.9
17 C16 C C11 N N N 0 4.994 -0.94 -1.767
18 C15 C C12 N N N 0 4.052 -2.135 -1.603
19 C14 C C13 N N N 0 2.645 -1.632 -1.29
20 C C C14 N Y N 0 0.167 -0.284 0.844
21 C3 C C15 N Y N 0 -0.951 -1.089 0.711
22 C13 C C16 N N N 0 -3.391 -1.369 0.296
23 O3 O O5 N N N 0 -3.368 -2.531 0.652
24 C12 C C17 N Y N 0 -4.623 -0.79 -0.276
25 C11 C C18 N Y N 0 -5.67 -1.613 -0.678
26 C7 C C19 N Y N 0 -4.735 0.605 -0.426
27 O4 O O6 N N N 0 -3.789 2.678 0.116
28 O2 O O7 N N N 0 -1.268 3.026 0.275
29 C1 C C20 N Y N 0 0.067 1.089 0.694
30 O1 O O8 N N N 0 1.174 1.864 0.816
31 H3 H H1 N N N 0 -5.983 2.219 -1.093
32 H4 H H2 N N N 0 -7.821 0.739 -1.797
33 H5 H H3 N N N 0 -7.626 -1.694 -1.535
34 H15 H H4 N N N 0 3.338 1.103 -0.899
35 H16 H H5 N N N 0 3.649 0.87 0.839
36 H13 H H6 N N N 0 5.384 -0.791 0.347
37 H14 H H7 N N N 0 7.86 1.562 -0.987
38 H11 H H8 N N N 0 4.63 -0.298 -2.57
39 H12 H H9 N N N 0 5.994 -1.297 -2.013
40 H9 H H10 N N N 0 4.036 -2.715 -2.526
41 H10 H H11 N N N 0 4.402 -2.764 -0.784
42 H8 H H12 N N N 0 1.995 -2.48 -1.072
43 H7 H H13 N N N 0 2.257 -1.082 -2.147
44 H2 H H14 N N N 0 -0.863 -2.159 0.827
45 H6 H H15 N N N 0 -5.59 -2.684 -0.566
46 H1 H H16 N N N 0 -1.449 3.496 1.1
47 H H H17 N N N 0 1.597 2.083 -0.026



I7V : 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 1.4 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 1.38 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 C16 C17 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 C17 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 C8 H3 C H sing 1.08 N N
35 C9 H4 C H sing 1.08 N N
36 C10 H5 C H sing 1.08 N N
37 C19 H15 C H sing 1.09 N N
38 C19 H16 C H sing 1.09 N N
39 C17 H13 C H sing 1.09 N N
40 O5 H14 O H sing 0.97 N N
41 C16 H11 C H sing 1.09 N N
42 C16 H12 C H sing 1.09 N N
43 C15 H9 C H sing 1.09 N N
44 C15 H10 C H sing 1.09 N N
45 C14 H8 C H sing 1.09 N N
46 C14 H7 C H sing 1.09 N N
47 C3 H2 C H sing 1.08 N N
48 C11 H6 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



I7V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
I7V 5scb Open in New Window Bound ligand 6 1