Chemical Components in the PDB

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EA3 : Summary

Code

EA3

One-letter code

X

Molecule name

4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide

Formula

C15 H21 Cl N2 O4 S2

Formal charge

0

Molecular weight

392.921 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl
SMILES OpenEye OEToolkits 2.0.7 c1c(c(cc(c1S(=O)(=O)N)Cl)SC2CCCCC2)C(=O)NCCO
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1cc(C(=O)NCCO)c(SC2CCCCC2)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(c(cc(c1S(=O)(=O)N)Cl)SC2CCCCC2)C(=O)NCCO

IUPAC InChI

InChI=1S/C15H21ClN2O4S2/c16-12-9-13(23-10-4-2-1-3-5-10)11(15(20)18-6-7-19)8-14(12)24(17,21)22/h8-10,19H,1-7H2,(H,18,20)(H2,17,21,22)

IUPAC InChI key

PSEDAEWMXCWYRT-UHFFFAOYSA-N
EA3

wwPDB Information

Atom count

45 (24 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

2019-12-13

Status

Released

Obsoleted

Not Assigned



EA3 : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O13 O O1 N N N 0 0.184 3.152 0.01
2 C12 C C1 N N N 0 1.049 2.299 0.07
3 N14 N N1 N N N 0 2.337 2.657 0.242
4 C15 C C2 N N N 0 2.695 4.073 0.357
5 C16 C C3 N N N 0 4.208 4.203 0.544
6 O17 O O2 N N N 0 4.875 3.738 -0.631
7 C9 C C4 N Y N 0 0.688 0.875 -0.04
8 C10 C C5 N Y N 0 1.678 -0.109 0.035
9 C3 C C6 N Y N 0 1.335 -1.438 -0.068
10 S2 S S1 N N N 0 2.586 -2.676 0.027
11 O4 O O3 N N N 0 2.367 -3.552 -1.07
12 O5 O O4 N N N 0 3.812 -1.991 0.242
13 N1 N N2 N N N 0 2.297 -3.56 1.397
14 C8 C C7 N Y N 0 -0.654 0.497 -0.213
15 C7 C C8 N Y N 0 -0.981 -0.849 -0.315
16 C6 C C9 N Y N 0 0.009 -1.809 -0.245
17 CL1 CL CL1 N N N 0 -0.407 -3.489 -0.373
18 S18 S S2 N N N 0 -1.915 1.725 -0.301
19 C19 C C10 N N N 0 -3.439 0.742 -0.334
20 C24 C C11 N N N 0 -4.626 1.651 -0.659
21 C23 C C12 N N N 0 -5.911 0.822 -0.687
22 C22 C C13 N N N 0 -6.128 0.171 0.681
23 C21 C C14 N N N 0 -4.941 -0.739 1.006
24 C20 C C15 N N N 0 -3.656 0.091 1.034
25 H1 H H1 N N N 0 3.027 1.977 0.29
26 H2 H H2 N N N 0 2.395 4.598 -0.55
27 H3 H H3 N N N 0 2.184 4.509 1.215
28 H4 H H4 N N N 0 4.464 5.248 0.718
29 H5 H H5 N N N 0 4.521 3.605 1.4
30 H6 H H6 N N N 0 5.839 3.792 -0.583
31 H7 H H7 N N N 0 2.711 0.174 0.172
32 H8 H H8 N N N 0 2.55 -4.496 1.432
33 H9 H H9 N N N 0 1.876 -3.142 2.164
34 H10 H H10 N N N 0 -2.011 -1.146 -0.449
35 H11 H H11 N N N 0 -3.355 -0.033 -1.096
36 H12 H H12 N N N 0 -4.709 2.426 0.103
37 H13 H H13 N N N 0 -4.471 2.115 -1.634
38 H14 H H14 N N N 0 -6.757 1.47 -0.919
39 H15 H H15 N N N 0 -5.828 0.047 -1.449
40 H16 H H16 N N N 0 -6.212 0.946 1.443
41 H17 H H17 N N N 0 -7.044 -0.42 0.661
42 H18 H H18 N N N 0 -5.096 -1.202 1.98
43 H19 H H19 N N N 0 -4.858 -1.513 0.244
44 H20 H H20 N N N 0 -2.81 -0.557 1.266
45 H21 H H21 N N N 0 -3.74 0.865 1.796



EA3 : Chemical Bonds

Total Number of Bonds: 46
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C16 O17 C O sing 1.43 N N
2 C16 C15 C C sing 1.53 N N
3 C15 N14 C N sing 1.47 N N
4 O13 C12 O C doub 1.22 N N
5 C20 C21 C C sing 1.53 N N
6 C20 C19 C C sing 1.53 N N
7 C21 C22 C C sing 1.53 N N
8 C12 N14 C N sing 1.35 N N
9 C12 C9 C C sing 1.47 N N
10 C19 S18 C S sing 1.81 N N
11 C19 C24 C C sing 1.53 N N
12 S18 C8 S C sing 1.76 N N
13 C22 C23 C C sing 1.53 N N
14 C9 C8 C C doub 1.4 N Y
15 C9 C10 C C sing 1.4 N Y
16 C8 C7 C C sing 1.39 N Y
17 C24 C23 C C sing 1.53 N N
18 C10 C3 C C doub 1.38 N Y
19 C7 C6 C C doub 1.38 N Y
20 C3 C6 C C sing 1.39 N Y
21 C3 S2 C S sing 1.76 N N
22 C6 CL1 C CL sing 1.74 N N
23 N1 S2 N S sing 1.66 N N
24 O4 S2 O S doub 1.42 N N
25 S2 O5 S O doub 1.42 N N
26 N14 H1 N H sing 0.97 N N
27 C15 H2 C H sing 1.09 N N
28 C15 H3 C H sing 1.09 N N
29 C16 H4 C H sing 1.09 N N
30 C16 H5 C H sing 1.09 N N
31 O17 H6 O H sing 0.97 N N
32 C10 H7 C H sing 1.08 N N
33 N1 H8 N H sing 0.97 N N
34 N1 H9 N H sing 0.97 N N
35 C7 H10 C H sing 1.08 N N
36 C19 H11 C H sing 1.09 N N
37 C24 H12 C H sing 1.09 N N
38 C24 H13 C H sing 1.09 N N
39 C23 H14 C H sing 1.09 N N
40 C23 H15 C H sing 1.09 N N
41 C22 H16 C H sing 1.09 N N
42 C22 H17 C H sing 1.09 N N
43 C21 H18 C H sing 1.09 N N
44 C21 H19 C H sing 1.09 N N
45 C20 H20 C H sing 1.09 N N
46 C20 H21 C H sing 1.09 N N



EA3 : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
EA3 6r6f Open in New Window Bound ligand 1 1
EA3 6r6y Open in New Window Bound ligand 4 1
EA3 8rbp Open in New Window Bound ligand 1 1