Chemical Components in the PDB

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I91 : Summary

Code

I91

One-letter code

X

Molecule name

N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine
OpenEye OEToolkits 2.0.7 2-[[3-oxidanyl-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylamino]ethanoic acid

Formula

C16 H11 N O7 S

Formal charge

0

Molecular weight

361.326 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O
SMILES CACTVS 3.385 OC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)NCC(=O)O)O
Canonical SMILES CACTVS 3.385 OC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)S(=O)(=O)NCC(=O)O)O

IUPAC InChI

InChI=1S/C16H11NO7S/c18-12-5-10-11(6-13(12)25(23,24)17-7-14(19)20)16(22)9-4-2-1-3-8(9)15(10)21/h1-6,17-18H,7H2,(H,19,20)

IUPAC InChI key

YKNJQQVUXNATBD-UHFFFAOYSA-N
I91

wwPDB Information

Atom count

36 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-24

Last modified at

2022-03-11

Status

Released

Obsoleted

Not Assigned



I91 : Atoms of Molecule

Total Number of Atoms: 36
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C5 C C1 N Y N 0 4.673 1.791 -0.51
2 C6 C C2 N Y N 0 3.66 0.876 -0.241
3 C4 C C3 N Y N 0 5.94 1.59 0.01
4 C3 C C4 N Y N 0 6.208 0.485 0.797
5 C2 C C5 N Y N 0 5.212 -0.435 1.074
6 C1 C C6 N Y N 0 3.931 -0.245 0.565
7 C9 C C7 N Y N 0 1.236 0.104 -0.506
8 C14 C C8 N Y N 0 -0.791 -1.705 0.085
9 C13 C C9 N N N 0 -4.734 1.311 1.594
10 C11 C C10 N Y N 0 -1.05 -0.604 -0.72
11 C10 C C11 N Y N 0 -0.046 0.297 -1.016
12 O5 O O1 N N N 0 -2.626 0.863 -2.099
13 S S S1 N N N 0 -2.67 -0.355 -1.368
14 O4 O O2 N N N 0 -3.066 -1.593 -1.943
15 N N N1 N N N 0 -3.678 -0.092 -0.081
16 C12 C C12 N N N 0 -3.497 1.093 0.761
17 O3 O O3 N N N 0 -5.67 0.554 1.495
18 O2 O O4 N N N 0 -4.795 2.346 2.446
19 O6 O O5 N N N 0 -1.785 -2.584 0.369
20 C15 C C13 N Y N 0 0.485 -1.911 0.602
21 C8 C C14 N Y N 0 1.503 -1.011 0.311
22 C C C15 N N N 0 2.861 -1.222 0.856
23 O O O6 N N N 0 3.097 -2.197 1.542
24 C7 C C16 N N N 0 2.306 1.078 -0.796
25 O1 O O7 N N N 0 2.072 2.047 -1.492
26 H3 H H1 N N N 0 4.472 2.654 -1.128
27 H2 H H2 N N N 0 6.725 2.302 -0.2
28 H1 H H3 N N N 0 7.2 0.339 1.197
29 H H H4 N N N 0 5.428 -1.296 1.689
30 H4 H H5 N N N 0 -0.255 1.152 -1.643
31 H5 H H6 N N N 0 -4.388 -0.723 0.115
32 H7 H H7 N N N 0 -3.326 1.965 0.129
33 H6 H H8 N N N 0 -2.639 0.946 1.416
34 H8 H H9 N N N 0 -5.609 2.445 2.959
35 H9 H H10 N N N 0 -1.904 -3.272 -0.3
36 H10 H H11 N N N 0 0.683 -2.769 1.228



I91 : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C doub 1.22 N N
2 C C1 C C sing 1.48 N N
3 C1 C2 C C sing 1.39 N Y
4 C2 C3 C C doub 1.38 N Y
5 C3 C4 C C sing 1.38 N Y
6 C4 C5 C C doub 1.38 N Y
7 C1 C6 C C doub 1.41 N Y
8 C5 C6 C C sing 1.39 N Y
9 C6 C7 C C sing 1.48 N N
10 O1 C7 O C doub 1.22 N N
11 C C8 C C sing 1.48 N N
12 C8 C9 C C doub 1.41 N Y
13 C7 C9 C C sing 1.48 N N
14 C9 C10 C C sing 1.39 N Y
15 C10 C11 C C doub 1.38 N Y
16 C11 S C S sing 1.76 N N
17 N S N S sing 1.66 N N
18 C12 N C N sing 1.46 N N
19 C13 C12 C C sing 1.51 N N
20 O2 C13 O C sing 1.34 N N
21 O3 C13 O C doub 1.21 N N
22 O4 S O S doub 1.42 N N
23 S O5 S O doub 1.42 N N
24 C14 C11 C C sing 1.39 N Y
25 O6 C14 O C sing 1.36 N N
26 C15 C14 C C doub 1.39 N Y
27 C8 C15 C C sing 1.39 N Y
28 C5 H3 C H sing 1.08 N N
29 C4 H2 C H sing 1.08 N N
30 C3 H1 C H sing 1.08 N N
31 C2 H C H sing 1.08 N N
32 C10 H4 C H sing 1.08 N N
33 N H5 N H sing 0.97 N N
34 C12 H7 C H sing 1.09 N N
35 C12 H6 C H sing 1.09 N N
36 O2 H8 O H sing 0.97 N N
37 O6 H9 O H sing 0.97 N N
38 C15 H10 C H sing 1.08 N N



I91 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
I91 5scf Open in New Window Bound ligand 4 1