Chemical Components in the PDB

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E49 : Summary

Code

E49

One-letter code

X

Molecule name

2-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
OpenEye OEToolkits 1.7.2 2-chloranyl-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanoyl]benzenesulfonamide

Formula

C14 H14 Cl N3 O3 S2

Formal charge

0

Molecular weight

371.862 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c2c(Cl)ccc(C(=O)CSc1nc(cc(n1)C)C)c2
SMILES CACTVS 3.370 Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)n1
SMILES OpenEye OEToolkits 1.7.2 Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl)C
Canonical SMILES CACTVS 3.370 Cc1cc(C)nc(SCC(=O)c2ccc(Cl)c(c2)[S](N)(=O)=O)n1
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1cc(nc(n1)SCC(=O)c2ccc(c(c2)S(=O)(=O)N)Cl)C

IUPAC InChI

InChI=1S/C14H14ClN3O3S2/c1-8-5-9(2)18-14(17-8)22-7-12(19)10-3-4-11(15)13(6-10)23(16,20)21/h3-6H,7H2,1-2H3,(H2,16,20,21)

IUPAC InChI key

GMUOUKSISIODEJ-UHFFFAOYSA-N
E49

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-10

Last modified at

2012-04-13

Status

Released

Obsoleted

Not Assigned



E49 : Atoms of Molecule

Total Number of Atoms: 37
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -5.569 -1.045 0.0
2 C2 C C2 N Y N 0 -4.359 -0.503 0.001
3 N3 N N3 N Y N 0 -4.188 0.811 -0.015
4 C4 C C4 N Y N 0 -5.227 1.628 -0.032
5 C5 C C5 N Y N 0 -6.507 1.095 -0.034
6 C6 C C6 N Y N 0 -6.65 -0.284 -0.018
7 S7 S S7 N N N 0 -2.945 -1.555 0.025
8 C8 C C8 N N N 0 -1.629 -0.312 0.018
9 C9 C C9 N N N 0 -0.289 -1.001 0.036
10 O10 O O10 N N N 0 -0.229 -2.212 0.052
11 C11 C C11 N N N 0 -5.024 3.122 -0.05
12 C12 C C12 N N N 0 -8.022 -0.908 -0.019
13 C13 C C13 N Y N 0 0.947 -0.204 0.034
14 C14 C C14 N Y N 0 2.194 -0.839 0.045
15 C15 C C15 N Y N 0 3.348 -0.086 0.043
16 C16 C C16 N Y N 0 3.276 1.298 0.03
17 C17 C C17 N Y N 0 2.045 1.934 0.018
18 C18 C C18 N Y N 0 0.883 1.194 0.015
19 S19 S S19 N N N 0 4.918 -0.884 0.058
20 O20 O O20 N N N 0 5.681 -0.251 1.077
21 O22 O O22 N N N 0 4.659 -2.281 0.036
22 N23 N N23 N N N 0 5.665 -0.525 -1.376
23 H5 H H5 N N N 0 -7.373 1.74 -0.048
24 H8 H H8 N N N 0 -1.711 0.299 -0.881
25 H8A H H8A N N N 0 -1.724 0.322 0.899
26 H11 H H11 N N N 0 -4.967 3.468 -1.082
27 H11A H H11A N N N 0 -5.86 3.608 0.452
28 H11B H H11B N N N 0 -4.096 3.368 0.468
29 H12 H H12 N N N 0 -8.36 -1.045 1.008
30 H12A H H12A N N N 0 -8.717 -0.255 -0.546
31 H12B H H12B N N N 0 -7.981 -1.875 -0.521
32 H14 H H14 N N N 0 2.251 -1.918 0.056
33 H17 H H17 N N N 0 1.997 3.013 0.008
34 H18 H H18 N N N 0 -0.076 1.691 0.002
35 HN23 H HN23 N N N 0 6.632 -0.472 -1.419
36 HN2A H HN2A N N N 0 5.134 -0.366 -2.173
37 CL21 CL CL21 N N N 0 4.735 2.239 0.027



E49 : 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 N1 C6 N C doub 1.32 N Y
2 N1 C2 N C sing 1.33 N Y
3 C2 N3 C N doub 1.33 N Y
4 N3 C4 N C sing 1.32 N Y
5 C4 C11 C C sing 1.51 N N
6 C5 C4 C C doub 1.39 N Y
7 C6 C5 C C sing 1.39 N Y
8 S7 C2 S C sing 1.76 N N
9 S7 C8 S C sing 1.81 N N
10 C8 C9 C C sing 1.51 N N
11 C9 C13 C C sing 1.47 N N
12 O10 C9 O C doub 1.21 N N
13 C12 C6 C C sing 1.51 N N
14 C13 C18 C C doub 1.4 N Y
15 C13 C14 C C sing 1.4 N Y
16 C14 C15 C C doub 1.38 N Y
17 C15 C16 C C sing 1.39 N Y
18 C15 S19 C S sing 1.76 N N
19 C17 C16 C C doub 1.39 N Y
20 C18 C17 C C sing 1.38 N Y
21 S19 O20 S O doub 1.42 N N
22 S19 O22 S O doub 1.42 N N
23 N23 S19 N S sing 1.66 N N
24 C5 H5 C H sing 1.08 N N
25 C8 H8 C H sing 1.09 N N
26 C8 H8A C H sing 1.09 N N
27 C11 H11 C H sing 1.09 N N
28 C11 H11A C H sing 1.09 N N
29 C11 H11B C H sing 1.09 N N
30 C12 H12 C H sing 1.09 N N
31 C12 H12A C H sing 1.09 N N
32 C12 H12B C H sing 1.09 N N
33 C14 H14 C H sing 1.08 N N
34 C17 H17 C H sing 1.08 N N
35 C18 H18 C H sing 1.08 N N
36 N23 HN23 N H sing 0.97 N N
37 N23 HN2A N H sing 0.97 N N
38 C16 CL21 C CL sing 1.74 N N



E49 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E49 3s9t Open in New Window Bound ligand 1 1