Chemical Components in the PDB

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IYU : Summary

Code

IYU

One-letter code

X

Molecule name

[9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [9-[2-carboxy-5-[2-[2-[4-(methylsulfonylamino)butoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

Formula

C34 H43 N4 O8 S

Formal charge

1

Molecular weight

667.792 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](C)(=O)=O)=[N+](C)C)c1
SMILES OpenEye OEToolkits 2.0.7 CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCNS(=O)(=O)C
Canonical SMILES CACTVS 3.385 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCCOCCOCCCCN[S](C)(=O)=O)=[N+](C)C)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCNS(=O)(=O)C

IUPAC InChI

InChI=1S/C34H42N4O8S/c1-37(2)24-9-12-27-30(21-24)46-31-22-25(38(3)4)10-13-28(31)32(27)29-20-23(8-11-26(29)34(40)41)33(39)35-15-17-45-19-18-44-16-7-6-14-36-47(5,42)43/h8-13,20-22,36H,6-7,14-19H2,1-5H3,(H-,35,39,40,41)/p+1

IUPAC InChI key

DSUCSFUEKBFNJW-UHFFFAOYSA-O
IYU

wwPDB Information

Atom count

90 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-20

Last modified at

2023-04-14

Status

Released

Obsoleted

Not Assigned



IYU : Atoms of Molecule

Total Number of Atoms: 90
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -10.102 -1.255 -0.825
2 C7 C C1 N N N 0 -8.498 0.591 -0.834
3 C8 C C2 N N N 0 -9.239 -0.434 0.027
4 N2 N N2 N N N 1 2.94 -5.699 0.701
5 C9 C C3 N N N 0 -11.845 -2.144 1.1
6 O1 O O1 N N N 0 -3.428 4.198 0.877
7 C1 C C4 N N N 0 -1.56 3.829 2.365
8 O5 O O2 N N N 0 3.538 1.205 -3.972
9 C5 C C5 N N N 0 -6.855 2.473 -0.805
10 C6 C C6 N N N 0 -7.596 1.448 0.056
11 N3 N N3 N N N 0 9.47 1.17 0.213
12 N N N4 N N N 0 -0.684 3.374 1.283
13 C4 C C7 N N N 0 -5.272 4.268 -0.684
14 O4 O O3 N N N 0 -11.492 -3.188 -1.329
15 C3 C C8 N N N 0 -4.41 5.061 0.301
16 O3 O O4 N N N 0 -9.621 -3.369 0.28
17 C2 C C9 N N N 0 -2.565 4.843 1.816
18 C C C10 N N N 0 0.286 2.472 1.535
19 O O O5 N N N 0 0.433 2.036 2.66
20 C10 C C11 N Y N 0 1.171 2.013 0.441
21 C11 C C12 N Y N 0 1.004 2.519 -0.85
22 C12 C C13 N Y N 0 1.826 2.097 -1.876
23 C13 C C14 N Y N 0 2.828 1.161 -1.63
24 C14 C C15 N N N 0 3.706 0.711 -2.73
25 C15 C C16 N Y N 0 3.003 0.646 -0.33
26 C16 C C17 N N N 0 4.061 -0.345 -0.062
27 C17 C C18 N N N 0 3.754 -1.705 0.129
28 C18 C C19 N N N 0 2.417 -2.155 0.068
29 C19 C C20 N N N 0 2.137 -3.465 0.254
30 C20 C C21 N N N 0 3.217 -4.413 0.518
31 C21 C C22 N N N 0 1.552 -6.164 0.638
32 C22 C C23 N N N 0 4.021 -6.651 0.965
33 C23 C C24 N N N 0 4.554 -3.967 0.58
34 C24 C C25 N N N 0 4.841 -2.647 0.392
35 C25 C C26 N Y N 0 5.472 0.052 0.009
36 C26 C C27 N Y N 0 5.84 1.392 -0.177
37 C27 C C28 N Y N 0 7.153 1.752 -0.109
38 C28 C C29 N Y N 0 6.455 -0.922 0.267
39 C29 C C30 N Y N 0 7.786 -0.539 0.333
40 C30 C C31 N Y N 0 8.135 0.791 0.146
41 C31 C C32 N N N 0 10.515 0.153 0.354
42 C32 C C33 N N N 0 9.834 2.588 0.143
43 C33 C C34 N Y N 0 2.173 1.081 0.703
44 O2 O O6 N N N 0 -6.013 3.274 0.026
45 O6 O O7 N N N 0 4.58 -0.105 -2.514
46 O7 O O8 N N N 0 6.12 -2.217 0.449
47 S S S1 N N N 0 -10.741 -2.667 -0.241
48 H1 H H1 N N N 0 -10.303 -0.97 -1.73
49 H2 H H2 N N N 0 -7.89 0.071 -1.574
50 H3 H H3 N N N 0 -9.221 1.23 -1.341
51 H4 H H4 N N N 0 -9.847 0.086 0.767
52 H5 H H5 N N N 0 -8.516 -1.073 0.534
53 H6 H H6 N N N 0 -12.314 -3.02 1.547
54 H7 H H7 N N N 0 -11.269 -1.613 1.859
55 H8 H H8 N N N 0 -12.614 -1.483 0.701
56 H9 H H9 N N N 0 -0.961 4.298 3.146
57 H10 H H10 N N N 0 -2.096 2.976 2.782
58 H11 H H11 N N N 0 4.137 0.88 -4.659
59 H12 H H12 N N N 0 -6.247 1.954 -1.546
60 H13 H H13 N N N 0 -7.578 3.112 -1.312
61 H14 H H14 N N N 0 -8.205 1.968 0.796
62 H15 H H15 N N N 0 -6.873 0.809 0.563
63 H16 H H16 N N N 0 -5.962 4.944 -1.188
64 H17 H H17 N N N 0 -4.631 3.786 -1.421
65 H18 H H18 N N N 0 -5.041 5.47 1.089
66 H19 H H19 N N N 0 -3.913 5.876 -0.226
67 H23 H H23 N N N 0 0.229 3.244 -1.047
68 H20 H H20 N N N 0 -2.03 5.653 1.321
69 H21 H H21 N N N 0 -3.159 5.247 2.636
70 H22 H H22 N N N 0 -0.801 3.722 0.385
71 H24 H H24 N N N 0 1.691 2.493 -2.872
72 H25 H H25 N N N 0 1.619 -1.453 -0.126
73 H26 H H26 N N N 0 1.115 -3.81 0.208
74 H27 H H27 N N N 0 1.522 -7.24 0.811
75 H28 H H28 N N N 0 0.964 -5.656 1.402
76 H29 H H29 N N N 0 1.139 -5.943 -0.346
77 H30 H H30 N N N 0 4.39 -7.053 0.021
78 H31 H H31 N N N 0 4.832 -6.144 1.487
79 H32 H H32 N N N 0 3.644 -7.466 1.584
80 H33 H H33 N N N 0 5.351 -4.671 0.775
81 H34 H H34 N N N 0 5.085 2.138 -0.375
82 H38 H H38 N N N 0 10.188 -0.772 -0.123
83 H35 H H35 N N N 0 7.436 2.784 -0.253
84 H36 H H36 N N N 0 8.552 -1.275 0.53
85 H37 H H37 N N N 0 10.703 -0.031 1.411
86 H39 H H39 N N N 0 11.43 0.503 -0.123
87 H40 H H40 N N N 0 8.941 3.183 -0.05
88 H41 H H41 N N N 0 10.278 2.896 1.089
89 H42 H H42 N N N 0 10.552 2.739 -0.663
90 H43 H H43 N N N 0 2.303 0.694 1.702



IYU : Chemical Bonds

Total Number of Bonds: 93
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C4 O C sing 1.43 N N
2 O2 C5 O C sing 1.43 N N
3 C4 C3 C C sing 1.53 N N
4 O1 C3 O C sing 1.43 N N
5 O1 C2 O C sing 1.43 N N
6 C5 C6 C C sing 1.53 N N
7 C1 C2 C C sing 1.53 N N
8 C1 N C N sing 1.46 N N
9 N C N C sing 1.35 N N
10 C6 C7 C C sing 1.53 N N
11 C9 S C S sing 1.81 N N
12 C8 C7 C C sing 1.53 N N
13 C8 N1 C N sing 1.46 N N
14 C11 C12 C C doub 1.38 N Y
15 C11 C10 C C sing 1.4 N Y
16 O4 S O S doub 1.42 N N
17 C12 C13 C C sing 1.39 N Y
18 C C10 C C sing 1.48 N N
19 C O C O doub 1.22 N N
20 C10 C33 C C doub 1.39 N Y
21 S N1 S N sing 1.66 N N
22 S O3 S O doub 1.42 N N
23 O6 C14 O C doub 1.22 N N
24 C13 C14 C C sing 1.48 N N
25 C13 C15 C C doub 1.41 N Y
26 C14 O5 C O sing 1.35 N N
27 C33 C15 C C sing 1.39 N Y
28 C31 N3 C N sing 1.46 N N
29 C26 C27 C C doub 1.36 N Y
30 C26 C25 C C sing 1.4 N Y
31 C27 C30 C C sing 1.4 N Y
32 C15 C16 C C sing 1.47 N N
33 C25 C16 C C sing 1.47 N N
34 C25 C28 C C doub 1.41 N Y
35 C30 N3 C N sing 1.39 N N
36 C30 C29 C C doub 1.39 N Y
37 N3 C32 N C sing 1.47 N N
38 C16 C17 C C doub 1.41 N N
39 C28 C29 C C sing 1.39 N Y
40 C28 O7 C O sing 1.35 N N
41 C17 C18 C C sing 1.41 N N
42 C17 C24 C C sing 1.46 N N
43 C18 C19 C C doub 1.35 N N
44 O7 C24 O C sing 1.35 N N
45 C24 C23 C C doub 1.36 N N
46 C19 C20 C C sing 1.46 N N
47 C23 C20 C C sing 1.41 N N
48 C20 N2 C N doub 1.33 N N
49 N2 C21 N C sing 1.47 N N
50 N2 C22 N C sing 1.46 N N
51 N1 H1 N H sing 0.97 N N
52 C7 H2 C H sing 1.09 N N
53 C7 H3 C H sing 1.09 N N
54 C8 H4 C H sing 1.09 N N
55 C8 H5 C H sing 1.09 N N
56 C9 H6 C H sing 1.09 N N
57 C9 H7 C H sing 1.09 N N
58 C9 H8 C H sing 1.09 N N
59 C1 H9 C H sing 1.09 N N
60 C1 H10 C H sing 1.09 N N
61 O5 H11 O H sing 0.97 N N
62 C5 H12 C H sing 1.09 N N
63 C5 H13 C H sing 1.09 N N
64 C6 H14 C H sing 1.09 N N
65 C6 H15 C H sing 1.09 N N
66 C4 H16 C H sing 1.09 N N
67 C4 H17 C H sing 1.09 N N
68 C3 H18 C H sing 1.09 N N
69 C3 H19 C H sing 1.09 N N
70 C2 H20 C H sing 1.09 N N
71 C2 H21 C H sing 1.09 N N
72 N H22 N H sing 0.97 N N
73 C11 H23 C H sing 1.08 N N
74 C12 H24 C H sing 1.08 N N
75 C18 H25 C H sing 1.08 N N
76 C19 H26 C H sing 1.08 N N
77 C21 H27 C H sing 1.09 N N
78 C21 H28 C H sing 1.09 N N
79 C21 H29 C H sing 1.09 N N
80 C22 H30 C H sing 1.09 N N
81 C22 H31 C H sing 1.09 N N
82 C22 H32 C H sing 1.09 N N
83 C23 H33 C H sing 1.08 N N
84 C26 H34 C H sing 1.08 N N
85 C27 H35 C H sing 1.08 N N
86 C29 H36 C H sing 1.08 N N
87 C31 H37 C H sing 1.09 N N
88 C31 H38 C H sing 1.09 N N
89 C31 H39 C H sing 1.09 N N
90 C32 H40 C H sing 1.09 N N
91 C32 H41 C H sing 1.09 N N
92 C32 H42 C H sing 1.09 N N
93 C33 H43 C H sing 1.08 N N



IYU : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
IYU 7zix Open in New Window Bound ligand 2 1