Chemical Components in the PDB

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M8V : Summary

Code

M8V

One-letter code

X

Molecule name

2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-sulfamoylphenyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-sulfamoylphenyl)acetamide
OpenEye OEToolkits 2.0.7 2-[2,4-bis(oxidanylidene)-1,3-diazaspiro[4.5]decan-3-yl]-~{N}-(4-sulfamoylphenyl)ethanamide

Formula

C16 H20 N4 O5 S

Formal charge

0

Molecular weight

380.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1NC(CN3C(C2(CCCCC2)NC3=O)=O)=O)S(N)(=O)=O
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)CN2C(=O)C3(CCCCC3)NC2=O)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1NC(=O)CN2C(=O)C3(CCCCC3)NC2=O)S(=O)(=O)N

IUPAC InChI

InChI=1S/C16H20N4O5S/c17-26(24,25)12-6-4-11(5-7-12)18-13(21)10-20-14(22)16(19-15(20)23)8-2-1-3-9-16/h4-7H,1-3,8-10H2,(H,18,21)(H,19,23)(H2,17,24,25)

IUPAC InChI key

KZSVRJBEJFDDMB-UHFFFAOYSA-N
M8V

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-27

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned



M8V : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C15 C C1 N Y N 0 -3.166 -1.749 0.904
2 C23 C C2 N Y N 0 -2.217 -0.235 -0.704
3 C16 C C3 N Y N 0 -4.365 -1.066 0.834
4 C22 C C4 N Y N 0 -3.421 0.437 -0.778
5 C14 C C5 N Y N 0 -2.086 -1.334 0.134
6 C17 C C6 N Y N 0 -4.492 0.025 -0.006
7 C2 C C7 N N N 0 3.363 -0.59 0.878
8 C25 C C8 N N N 0 3.184 -0.768 -1.331
9 C12 C C9 N N N 0 0.291 -1.356 0.059
10 C7 C C10 N N N 0 6.625 2.189 0.377
11 C6 C C11 N N N 0 6.85 0.734 -0.037
12 C8 C C12 N N N 0 5.227 2.634 -0.058
13 C5 C C13 N N N 0 5.807 -0.156 0.643
14 C9 C C14 N N N 0 4.178 1.752 0.622
15 C3 C C15 N N N 0 4.408 0.295 0.238
16 C11 C C16 N N N 0 1.594 -2.112 0.015
17 N4 N N1 N N N 0 4.203 0.103 -1.203
18 N10 N N2 N N N 0 2.702 -1.167 -0.147
19 N20 N N3 N N N 0 -5.976 2.088 1.051
20 N13 N N4 N N N 0 -0.871 -2.023 0.204
21 O1 O O1 N N N 0 3.165 -0.752 2.063
22 O26 O O2 N N N 0 2.75 -1.15 -2.4
23 O24 O O3 N N N 0 0.288 -0.147 -0.035
24 O19 O O4 N N N 0 -6.043 1.545 -1.356
25 O21 O O5 N N N 0 -7.027 -0.023 0.324
26 S18 S S1 N N N 0 -6.023 0.892 -0.094
27 H1 H H1 N N N 0 -3.066 -2.601 1.56
28 H2 H H2 N N N 0 -1.38 0.087 -1.307
29 H3 H H3 N N N 0 -5.203 -1.386 1.434
30 H4 H H4 N N N 0 -3.526 1.284 -1.438
31 H5 H H5 N N N 0 6.713 2.277 1.46
32 H6 H H6 N N N 0 7.373 2.823 -0.1
33 H7 H H7 N N N 0 6.754 0.645 -1.119
34 H8 H H8 N N N 0 7.849 0.42 0.266
35 H9 H H9 N N N 0 5.07 3.674 0.23
36 H10 H H10 N N N 0 5.136 2.539 -1.14
37 H11 H H11 N N N 0 5.958 -1.191 0.337
38 H12 H H12 N N N 0 5.914 -0.079 1.725
39 H13 H H13 N N N 0 4.259 1.859 1.704
40 H14 H H14 N N N 0 3.182 2.059 0.301
41 H15 H H15 N N N 0 1.724 -2.667 0.944
42 H16 H H16 N N N 0 1.583 -2.806 -0.825
43 H17 H H17 N N N 0 4.703 0.521 -1.922
44 H18 H H18 N N N 0 -5.19 2.194 1.609
45 H19 H H19 N N N 0 -6.733 2.684 1.162
46 H20 H H20 N N N 0 -0.864 -2.981 0.356



M8V : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C8 C9 C C sing 1.53 N N
2 C8 C7 C C sing 1.53 N N
3 C9 C3 C C sing 1.52 N N
4 C7 C6 C C sing 1.53 N N
5 O1 C2 O C doub 1.21 N N
6 C3 C2 C C sing 1.51 N N
7 C3 C5 C C sing 1.52 N N
8 C3 N4 C N sing 1.47 N N
9 C6 C5 C C sing 1.53 N N
10 C2 N10 C N sing 1.35 N N
11 N4 C25 N C sing 1.35 N N
12 N10 C11 N C sing 1.47 N N
13 N10 C25 N C sing 1.34 N N
14 C11 C12 C C sing 1.51 N N
15 C25 O26 C O doub 1.22 N N
16 O24 C12 O C doub 1.21 N N
17 C12 N13 C N sing 1.35 N N
18 N13 C14 N C sing 1.4 N N
19 C14 C23 C C doub 1.39 N Y
20 C14 C15 C C sing 1.39 N Y
21 C23 C22 C C sing 1.38 N Y
22 C15 C16 C C doub 1.38 N Y
23 C22 C17 C C doub 1.38 N Y
24 C16 C17 C C sing 1.38 N Y
25 C17 S18 C S sing 1.76 N N
26 N20 S18 N S sing 1.66 N N
27 O21 S18 O S doub 1.42 N N
28 S18 O19 S O doub 1.42 N N
29 C15 H1 C H sing 1.08 N N
30 C23 H2 C H sing 1.08 N N
31 C16 H3 C H sing 1.08 N N
32 C22 H4 C H sing 1.08 N N
33 C7 H5 C H sing 1.09 N N
34 C7 H6 C H sing 1.09 N N
35 C6 H7 C H sing 1.09 N N
36 C6 H8 C H sing 1.09 N N
37 C8 H9 C H sing 1.09 N N
38 C8 H10 C H sing 1.09 N N
39 C5 H11 C H sing 1.09 N N
40 C5 H12 C H sing 1.09 N N
41 C9 H13 C H sing 1.09 N N
42 C9 H14 C H sing 1.09 N N
43 C11 H15 C H sing 1.09 N N
44 C11 H16 C H sing 1.09 N N
45 N4 H17 N H sing 0.97 N N
46 N20 H18 N H sing 0.97 N N
47 N20 H19 N H sing 0.97 N N
48 N13 H20 N H sing 0.97 N N



M8V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
M8V 6oe1 Open in New Window Bound ligand 1 1