Chemical Components in the PDB

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H7Z : Summary

Code

H7Z

One-letter code

X

Molecule name

(1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide

Formula

C21 H29 N3 O2

Formal charge

0

Molecular weight

355.474 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O
SMILES OpenEye OEToolkits 2.0.6 CC1c2cccc(c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N
Canonical SMILES CACTVS 3.385 C[C@H]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1c2cccc(c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N

IUPAC InChI

InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m1/s1

IUPAC InChI key

OYGLTKXMFGWXJT-CQSZACIVSA-N
H7Z

wwPDB Information

Atom count

55 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-21

Last modified at

2019-04-26

Status

Released

Obsoleted

Not Assigned



H7Z : Atoms of Molecule

Total Number of Atoms: 55
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C8 C C1 N N N 0 3.973 -2.329 -0.136
2 C9 C C2 N N N 0 -0.355 1.26 0.162
3 C11 C C3 N N N 0 -0.978 0.502 1.337
4 C12 C C4 N N N 0 -0.957 0.741 -1.147
5 C13 C C5 N N N 0 -2.497 0.681 1.306
6 C14 C C6 N N N 0 -2.477 0.912 -1.107
7 N7 N N1 N N N 0 -3.025 0.168 0.035
8 C5 C C7 N Y N 0 3.449 1.393 0.209
9 C3 C C8 N Y N 0 3.175 0.033 0.078
10 C4 C C9 R N N 0 2.115 2.094 0.266
11 N2 N N2 N N N 0 1.094 1.046 0.153
12 C1 C C10 N N N 0 1.709 -0.145 0.045
13 N17 N N3 N N N 0 4.998 -3.201 -0.212
14 C18 C C11 N Y N 0 4.752 1.839 0.265
15 C19 C C12 N N N 0 1.988 3.078 -0.9
16 C20 C C13 N Y N 0 5.552 -0.414 0.062
17 C21 C C14 N Y N 0 5.801 0.939 0.192
18 C22 C C15 N N N 0 -5.007 -0.441 -1.268
19 C24 C C16 N N N 0 -6.556 -0.56 1.216
20 C25 C C17 N N N 0 -6.537 -0.413 -1.278
21 C26 C C18 N N N 0 -7.07 -1.197 -0.077
22 C23 C C19 N N N 0 -5.026 -0.589 1.226
23 C16 C C20 N N N 0 -4.494 0.195 0.025
24 O10 O O1 N N N 0 1.141 -1.214 -0.061
25 C6 C C21 N Y N 0 4.242 -0.881 0.003
26 O15 O O2 N N N 0 2.827 -2.733 -0.186
27 H1 H H1 N N N 0 -0.565 2.325 0.263
28 H2 H H2 N N N 0 -0.734 -0.557 1.258
29 H3 H H3 N N N 0 -0.584 0.897 2.274
30 H4 H H4 N N N 0 -0.549 1.306 -1.985
31 H5 H H5 N N N 0 -0.712 -0.315 -1.266
32 H6 H H6 N N N 0 -2.945 0.13 2.133
33 H7 H H7 N N N 0 -2.741 1.739 1.399
34 H8 H H8 N N N 0 -2.721 1.969 -1.001
35 H9 H H9 N N N 0 -2.91 0.53 -2.031
36 H11 H H11 N N N 0 2.009 2.622 1.214
37 H12 H H12 N N N 0 4.822 -4.15 -0.308
38 H13 H H13 N N N 0 5.912 -2.879 -0.172
39 H14 H H14 N N N 0 4.955 2.895 0.366
40 H15 H H15 N N N 0 2.093 2.54 -1.842
41 H16 H H16 N N N 0 1.011 3.559 -0.863
42 H17 H H17 N N N 0 2.769 3.834 -0.823
43 H18 H H18 N N N 0 6.375 -1.111 0.005
44 H19 H H19 N N N 0 6.82 1.296 0.236
45 H20 H H20 N N N 0 -4.663 -1.474 -1.326
46 H21 H H21 N N N 0 -4.628 0.117 -2.124
47 H22 H H22 N N N 0 -6.9 0.473 1.275
48 H25 H H25 N N N 0 -6.903 -0.866 -2.199
49 H23 H H23 N N N 0 -6.936 -1.118 2.072
50 H24 H H24 N N N 0 -6.881 0.62 -1.219
51 H26 H H26 N N N 0 -6.725 -2.229 -0.135
52 H27 H H27 N N N 0 -8.159 -1.176 -0.084
53 H28 H H28 N N N 0 -4.661 -0.135 2.147
54 H29 H H29 N N N 0 -4.682 -1.621 1.168
55 H30 H H30 N N N 0 -4.838 1.228 0.083



H7Z : Chemical Bonds

Total Number of Bonds: 58
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C24 C26 C C sing 1.53 N N
2 C24 C23 C C sing 1.53 N N
3 C26 C25 C C sing 1.53 N N
4 C25 C22 C C sing 1.53 N N
5 C23 C16 C C sing 1.53 N N
6 C16 C22 C C sing 1.53 N N
7 C16 N7 C N sing 1.47 N N
8 C14 N7 C N sing 1.47 N N
9 C14 C12 C C sing 1.53 N N
10 N7 C13 N C sing 1.47 N N
11 C13 C11 C C sing 1.53 N N
12 C12 C9 C C sing 1.53 N N
13 O10 C1 O C doub 1.22 N N
14 C9 C11 C C sing 1.53 N N
15 C9 N2 C N sing 1.46 N N
16 N17 C8 N C sing 1.35 N N
17 C1 N2 C N sing 1.34 N N
18 C1 C3 C C sing 1.48 N N
19 N2 C4 N C sing 1.47 N N
20 C8 O15 C O doub 1.22 N N
21 C8 C6 C C sing 1.48 N N
22 C3 C6 C C doub 1.41 N Y
23 C3 C5 C C sing 1.39 N Y
24 C4 C5 C C sing 1.51 N N
25 C4 C19 C C sing 1.53 N N
26 C6 C20 C C sing 1.39 N Y
27 C5 C18 C C doub 1.38 N Y
28 C20 C21 C C doub 1.38 N Y
29 C18 C21 C C sing 1.38 N Y
30 C9 H1 C H sing 1.09 N N
31 C11 H2 C H sing 1.09 N N
32 C11 H3 C H sing 1.09 N N
33 C12 H4 C H sing 1.09 N N
34 C12 H5 C H sing 1.09 N N
35 C13 H6 C H sing 1.09 N N
36 C13 H7 C H sing 1.09 N N
37 C14 H8 C H sing 1.09 N N
38 C14 H9 C H sing 1.09 N N
39 C4 H11 C H sing 1.09 N N
40 N17 H12 N H sing 0.97 N N
41 N17 H13 N H sing 0.97 N N
42 C18 H14 C H sing 1.08 N N
43 C19 H15 C H sing 1.09 N N
44 C19 H16 C H sing 1.09 N N
45 C19 H17 C H sing 1.09 N N
46 C20 H18 C H sing 1.08 N N
47 C21 H19 C H sing 1.08 N N
48 C22 H20 C H sing 1.09 N N
49 C22 H21 C H sing 1.09 N N
50 C24 H22 C H sing 1.09 N N
51 C24 H23 C H sing 1.09 N N
52 C25 H24 C H sing 1.09 N N
53 C25 H25 C H sing 1.09 N N
54 C26 H26 C H sing 1.09 N N
55 C26 H27 C H sing 1.09 N N
56 C23 H28 C H sing 1.09 N N
57 C23 H29 C H sing 1.09 N N
58 C16 H30 C H sing 1.09 N N



H7Z : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
H7Z 6i8t Open in New Window Bound ligand 1 1