Chemical Components in the PDB

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K4H : Summary

Code

K4H

One-letter code

X

Molecule name

4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[[4-(phenylmethyl)-1,4-diazepan-1-yl]carbonyl]benzenesulfonamide

Formula

C19 H23 N3 O3 S

Formal charge

0

Molecular weight

373.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCN(CC2)Cc3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CN2CCCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCCN(CC2)Cc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CN2CCCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N

IUPAC InChI

InChI=1S/C19H23N3O3S/c20-26(24,25)18-9-7-17(8-10-18)19(23)22-12-4-11-21(13-14-22)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H2,20,24,25)

IUPAC InChI key

MMCUYRALLKKMDB-UHFFFAOYSA-N
K4H

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-22

Last modified at

2020-05-08

Status

Released

Obsoleted

Not Assigned



K4H : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -2.01 0.703 1.404
2 C2 C C2 N N N 0 -2.825 0.541 0.098
3 C3 C C3 N N N 0 -3.981 -1.021 -1.269
4 C4 C C4 N Y N 0 -5.302 -0.438 -0.836
5 C7 C C5 N Y N 0 -7.72 0.635 -0.033
6 C10 C C6 N N N 0 -1.768 -1.585 -0.482
7 C12 C C7 N N N 0 -0.172 -1.086 1.367
8 C13 C C8 N Y N 0 1.642 0.841 0.458
9 C16 C C9 N Y N 0 4.25 0.116 -0.124
10 O2 O O1 N N N 0 6.163 -1.545 0.225
11 S S S1 N N N 0 5.91 -0.347 -0.495
12 O1 O O2 N N N 0 6.049 -0.243 -1.905
13 N2 N N1 N N N 0 6.899 0.81 0.159
14 C15 C C10 N Y N 0 3.547 0.922 -1.002
15 C14 C C11 N Y N 0 2.247 1.287 -0.718
16 C17 C C12 N Y N 0 3.656 -0.329 1.044
17 C18 C C13 N Y N 0 2.357 0.029 1.34
18 C C C14 N N N 0 0.251 1.233 0.772
19 O O O3 N N N 0 -0.092 2.394 0.666
20 N N N2 N N N 0 -0.636 0.302 1.175
21 C11 C C15 N N N 0 -1.194 -2.097 0.82
22 N1 N N3 N N N 0 -2.989 -0.831 -0.202
23 C9 C C16 N Y N 0 -6.215 -1.223 -0.157
24 C8 C C17 N Y N 0 -7.424 -0.687 0.244
25 C6 C C18 N Y N 0 -6.81 1.419 -0.716
26 C5 C C19 N Y N 0 -5.598 0.884 -1.113
27 H1 H H1 N N N 0 -2.036 1.745 1.722
28 H2 H H2 N N N 0 -2.445 0.076 2.183
29 H3 H H3 N N N 0 -3.803 1.005 0.223
30 H4 H H4 N N N 0 -2.296 1.029 -0.721
31 H5 H H5 N N N 0 -4.102 -2.086 -1.468
32 H6 H H6 N N N 0 -3.642 -0.518 -2.175
33 H7 H H7 N N N 0 -8.667 1.053 0.278
34 H8 H H8 N N N 0 -1.043 -0.934 -0.97
35 H9 H H9 N N N 0 -2.001 -2.426 -1.135
36 H10 H H10 N N N 0 0.776 -1.22 0.846
37 H11 H H11 N N N 0 -0.025 -1.269 2.431
38 H12 H H12 N N N 0 6.516 1.561 0.639
39 H13 H H13 N N N 0 7.861 0.736 0.063
40 H14 H H14 N N N 0 4.017 1.266 -1.911
41 H15 H H15 N N N 0 1.7 1.915 -1.404
42 H16 H H16 N N N 0 4.21 -0.958 1.725
43 H17 H H17 N N N 0 1.894 -0.319 2.251
44 H18 H H18 N N N 0 -1.997 -2.229 1.545
45 H19 H H19 N N N 0 -0.7 -3.053 0.647
46 H21 H H21 N N N 0 -5.984 -2.255 0.059
47 H24 H H24 N N N 0 -4.883 1.499 -1.639
48 H22 H H22 N N N 0 -8.137 -1.3 0.775
49 H23 H H23 N N N 0 -7.045 2.448 -0.94



K4H : Chemical Bonds

Total Number of Bonds: 51
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C11 C12 C C sing 1.54 N N
2 C11 C10 C C sing 1.51 N N
3 C12 N C N sing 1.48 N N
4 C8 C7 C C doub 1.38 N Y
5 C8 C9 C C sing 1.38 N Y
6 C10 N1 C N sing 1.46 N N
7 C7 C6 C C sing 1.38 N Y
8 C9 C4 C C doub 1.38 N Y
9 N C N C sing 1.35 N N
10 N C1 N C sing 1.45 N N
11 O C O C doub 1.22 N N
12 C6 C5 C C doub 1.38 N Y
13 C C13 C C sing 1.48 N N
14 N1 C3 N C sing 1.47 N N
15 N1 C2 N C sing 1.41 N N
16 C4 C5 C C sing 1.38 N Y
17 C4 C3 C C sing 1.51 N N
18 C1 C2 C C sing 1.55 N N
19 C13 C18 C C doub 1.4 N Y
20 C13 C14 C C sing 1.4 N Y
21 C18 C17 C C sing 1.38 N Y
22 C14 C15 C C doub 1.38 N Y
23 C17 C16 C C doub 1.38 N Y
24 C15 C16 C C sing 1.38 N Y
25 C16 S C S sing 1.76 N N
26 N2 S N S sing 1.66 N N
27 O1 S O S doub 1.42 N N
28 S O2 S O doub 1.42 N N
29 C1 H1 C H sing 1.09 N N
30 C1 H2 C H sing 1.09 N N
31 C2 H3 C H sing 1.09 N N
32 C2 H4 C H sing 1.09 N N
33 C3 H5 C H sing 1.09 N N
34 C3 H6 C H sing 1.09 N N
35 C7 H7 C H sing 1.08 N N
36 C10 H8 C H sing 1.09 N N
37 C10 H9 C H sing 1.09 N N
38 C12 H10 C H sing 1.09 N N
39 C12 H11 C H sing 1.09 N N
40 N2 H12 N H sing 0.97 N N
41 N2 H13 N H sing 0.97 N N
42 C15 H14 C H sing 1.08 N N
43 C14 H15 C H sing 1.08 N N
44 C17 H16 C H sing 1.08 N N
45 C18 H17 C H sing 1.08 N N
46 C11 H18 C H sing 1.09 N N
47 C11 H19 C H sing 1.09 N N
48 C9 H21 C H sing 1.08 N N
49 C8 H22 C H sing 1.08 N N
50 C6 H23 C H sing 1.08 N N
51 C5 H24 C H sing 1.08 N N



K4H : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
K4H 6rhj Open in New Window Bound ligand 1 1