Chemical Components in the PDB

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EWY : Summary

Code

EWY

One-letter code

X

Molecule name

3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
OpenEye OEToolkits 1.7.6 3-[2-[(4-methyl-6-oxidanylidene-1H-pyrimidin-2-yl)sulfanyl]ethanoyl]benzenesulfonamide

Formula

C13 H13 N3 O4 S2

Formal charge

0

Molecular weight

339.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C=C(N=C(SCC(=O)c1cccc(c1)S(=O)(=O)N)N2)C
SMILES CACTVS 3.385 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc(c2)S(=O)(=O)N

IUPAC InChI

InChI=1S/C13H13N3O4S2/c1-8-5-12(18)16-13(15-8)21-7-11(17)9-3-2-4-10(6-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18)

IUPAC InChI key

NYRNFJQJOXIJHL-UHFFFAOYSA-N
EWY

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-24

Last modified at

2015-01-16

Status

Released

Obsoleted

Not Assigned



EWY : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O20 O O20 N N N 0 -7.241 -1.037 -0.036
2 C18 C C18 N N N 0 -6.157 -0.478 -0.028
3 C22 C C22 N N N 0 -6.074 0.926 -0.035
4 C17 C C17 N N N 0 -4.843 1.515 -0.025
5 C21 C C21 N N N 0 -4.728 3.017 -0.031
6 N16 N N16 N N N 0 -3.744 0.765 -0.009
7 N19 N N19 N N N 0 -5.013 -1.195 -0.006
8 C15 C C15 N N N 0 -3.812 -0.553 -0.003
9 S14 S S14 N N N 0 -2.325 -1.497 0.024
10 C13 C C13 N N N 0 -1.104 -0.161 0.019
11 C11 C C11 N N N 0 0.284 -0.748 0.04
12 O12 O O12 N N N 0 0.433 -1.951 0.058
13 C2 C C2 N Y N 0 1.458 0.139 0.04
14 C3 C C3 N Y N 0 2.748 -0.402 0.054
15 C4 C C4 N Y N 0 3.843 0.435 0.054
16 S7 S S7 N N N 0 5.469 -0.244 0.071
17 O9 O O9 N N N 0 5.353 -1.547 0.627
18 N10 N N10 N N N 0 5.931 -0.448 -1.506
19 O8 O O8 N N N 0 6.317 0.759 0.612
20 C5 C C5 N Y N 0 3.669 1.808 0.039
21 C6 C C6 N Y N 0 2.396 2.352 0.025
22 C1 C C1 N Y N 0 1.291 1.527 0.02
23 H1 H H1 N N N 0 -6.97 1.528 -0.047
24 H3 H H3 N N N 0 -4.71 3.385 0.995
25 H4 H H4 N N N 0 -3.807 3.309 -0.537
26 H5 H H5 N N N 0 -5.582 3.445 -0.556
27 H6 H H6 N N N 0 -1.229 0.442 -0.881
28 H7 H H7 N N N 0 -1.247 0.466 0.899
29 H8 H H8 N N N 0 2.885 -1.473 0.067
30 H9 H H9 N N N 0 6.869 -0.387 -1.748
31 H10 H H10 N N N 0 5.265 -0.63 -2.187
32 H11 H H11 N N N 0 4.531 2.459 0.038
33 H12 H H12 N N N 0 2.268 3.424 0.014
34 H13 H H13 N N N 0 0.298 1.952 0.005
35 H2 H H2 N N N 0 -5.047 -2.164 0.003



EWY : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O20 C18 O C doub 1.22 N N
2 C18 C22 C C sing 1.41 N N
3 C18 N19 C N sing 1.35 N N
4 C22 C17 C C doub 1.36 N N
5 N19 C15 N C sing 1.36 N N
6 C17 C21 C C sing 1.51 N N
7 C17 N16 C N sing 1.33 N N
8 C15 N16 C N doub 1.32 N N
9 C15 S14 C S sing 1.76 N N
10 S14 C13 S C sing 1.81 N N
11 C13 C11 C C sing 1.51 N N
12 O12 C11 O C doub 1.21 N N
13 C11 C2 C C sing 1.47 N N
14 C2 C1 C C doub 1.4 N Y
15 C2 C3 C C sing 1.4 N Y
16 C1 C6 C C sing 1.38 N Y
17 C6 C5 C C doub 1.38 N Y
18 C3 C4 C C doub 1.38 N Y
19 C4 C5 C C sing 1.38 N Y
20 C4 S7 C S sing 1.76 N N
21 N10 S7 N S sing 1.66 N N
22 O9 S7 O S doub 1.42 N N
23 S7 O8 S O doub 1.42 N N
24 C22 H1 C H sing 1.08 N N
25 C21 H3 C H sing 1.09 N N
26 C21 H4 C H sing 1.09 N N
27 C21 H5 C H sing 1.09 N N
28 C13 H6 C H sing 1.09 N N
29 C13 H7 C H sing 1.09 N N
30 C3 H8 C H sing 1.08 N N
31 N10 H9 N H sing 0.97 N N
32 N10 H10 N H sing 0.97 N N
33 C5 H11 C H sing 1.08 N N
34 C6 H12 C H sing 1.08 N N
35 C1 H13 C H sing 1.08 N N
36 N19 H2 N H sing 0.97 N N



EWY : Used in PDB Entries

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