Chemical Components in the PDB

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D4Z : Summary

Code

D4Z

One-letter code

X

Molecule name

2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide

Formula

C20 H22 N4 O

Formal charge

0

Molecular weight

334.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1ccc(N[CH]2CCCNC2)c3cc([nH]c13)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2cc3c(ccc(c3[nH]2)C(=O)N)NC4CCCNC4
Canonical SMILES CACTVS 3.385 NC(=O)c1ccc(N[C@H]2CCCNC2)c3cc([nH]c13)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2cc3c(ccc(c3[nH]2)C(=O)N)N[C@H]4CCCNC4

IUPAC InChI

InChI=1S/C20H22N4O/c21-20(25)15-8-9-17(23-14-7-4-10-22-12-14)16-11-18(24-19(15)16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14,22-24H,4,7,10,12H2,(H2,21,25)/t14-/m0/s1

IUPAC InChI key

AQEDGKFVSWOMSY-AWEZNQCLSA-N
D4Z

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-21

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned



D4Z : Atoms of Molecule

Total Number of Atoms: 47
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C2 C C1 N N N 0 1.051 -3.759 0.035
2 C7 C C2 N Y N 0 -1.334 -0.224 0.164
3 C9 C C3 S N N 0 -3.579 0.801 0.282
4 C11 C C4 N N N 0 -4.163 2.06 0.93
5 C12 C C5 N N N 0 -5.69 1.956 0.944
6 C13 C C6 N N N 0 -6.198 1.771 -0.488
7 C15 C C7 N N N 0 -4.148 0.649 -1.131
8 C16 C C8 N Y N 0 0.065 -0.114 0.103
9 C21 C C9 N Y N 0 0.859 -1.272 0.061
10 C22 C C10 N Y N 0 3.489 1.293 -0.039
11 C24 C C11 N Y N 0 4.606 3.42 -0.065
12 C27 C C12 N Y N 0 4.726 0.648 -0.098
13 N1 N N1 N N N 0 0.454 -4.967 0.053
14 O3 O O1 N N N 0 2.264 -3.681 -0.024
15 C4 C C13 N Y N 0 0.237 -2.534 0.079
16 C5 C C14 N Y N 0 -1.155 -2.621 0.14
17 C6 C C15 N Y N 0 -1.928 -1.479 0.182
18 N8 N N2 N N N 0 -2.121 0.918 0.212
19 N14 N N3 N N N 0 -5.611 0.554 -1.063
20 C17 C C16 N Y N 0 0.988 1.019 0.07
21 C18 C C17 N Y N 0 2.241 0.502 0.011
22 N19 N N4 N Y N 0 2.17 -0.873 0.005
23 C23 C C18 N Y N 0 3.437 2.688 -0.023
24 C25 C C19 N Y N 0 5.827 2.774 -0.134
25 C26 C C20 N Y N 0 5.887 1.392 -0.145
26 H1 H H1 N N N 0 -3.846 -0.072 0.877
27 H2 H H2 N N N 0 -3.794 2.148 1.952
28 H3 H H3 N N N 0 -3.862 2.937 0.357
29 H4 H H4 N N N 0 -5.991 1.101 1.55
30 H5 H H5 N N N 0 -6.113 2.868 1.366
31 H6 H H6 N N N 0 -7.284 1.683 -0.48
32 H7 H H7 N N N 0 -5.908 2.633 -1.089
33 H8 H H8 N N N 0 -3.868 1.516 -1.73
34 H9 H H9 N N N 0 -3.745 -0.254 -1.589
35 H10 H H10 N N N 0 4.566 4.499 -0.057
36 H11 H H11 N N N 0 4.773 -0.431 -0.106
37 H12 H H12 N N N 0 0.99 -5.774 0.019
38 H13 H H13 N N N 0 -0.513 -5.029 0.099
39 H14 H H14 N N N 0 -1.631 -3.59 0.155
40 H15 H H15 N N N 0 -3.004 -1.562 0.229
41 H16 H H16 N N N 0 -1.704 1.794 0.199
42 H17 H H17 N N N 0 -5.897 -0.264 -0.546
43 H19 H H19 N N N 0 0.724 2.066 0.088
44 H20 H H20 N N N 0 2.933 -1.47 -0.032
45 H21 H H21 N N N 0 2.483 3.193 0.022
46 H22 H H22 N N N 0 6.74 3.352 -0.167
47 H23 H H23 N N N 0 6.844 0.894 -0.199



D4Z : Chemical Bonds

Total Number of Bonds: 50
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C13 N14 C N sing 1.47 N N
2 C13 C12 C C sing 1.53 N N
3 C24 C25 C C doub 1.38 N Y
4 C24 C23 C C sing 1.38 N Y
5 N14 C15 N C sing 1.47 N N
6 C12 C11 C C sing 1.53 N N
7 C25 C26 C C sing 1.38 N Y
8 C23 C22 C C doub 1.4 N Y
9 C11 C9 C C sing 1.53 N N
10 C15 C9 C C sing 1.53 N N
11 C26 C27 C C doub 1.38 N Y
12 C9 N8 C N sing 1.46 N N
13 C22 C27 C C sing 1.4 N Y
14 C22 C18 C C sing 1.48 N N
15 C17 C18 C C doub 1.36 N Y
16 C17 C16 C C sing 1.46 N Y
17 N8 C7 N C sing 1.39 N N
18 C18 N19 C N sing 1.38 N Y
19 C16 C7 C C doub 1.4 N Y
20 C16 C21 C C sing 1.4 N Y
21 C7 C6 C C sing 1.39 N Y
22 N19 C21 N C sing 1.37 N Y
23 C21 C4 C C doub 1.41 N Y
24 C6 C5 C C doub 1.38 N Y
25 C4 C5 C C sing 1.4 N Y
26 C4 C2 C C sing 1.47 N N
27 O3 C2 O C doub 1.22 N N
28 C2 N1 C N sing 1.35 N N
29 C9 H1 C H sing 1.09 N N
30 C11 H2 C H sing 1.09 N N
31 C11 H3 C H sing 1.09 N N
32 C12 H4 C H sing 1.09 N N
33 C12 H5 C H sing 1.09 N N
34 C13 H6 C H sing 1.09 N N
35 C13 H7 C H sing 1.09 N N
36 C15 H8 C H sing 1.09 N N
37 C15 H9 C H sing 1.09 N N
38 C24 H10 C H sing 1.08 N N
39 C27 H11 C H sing 1.08 N N
40 N1 H12 N H sing 0.97 N N
41 N1 H13 N H sing 0.97 N N
42 C5 H14 C H sing 1.08 N N
43 C6 H15 C H sing 1.08 N N
44 N8 H16 N H sing 0.97 N N
45 N14 H17 N H sing 1.01 N N
46 C17 H19 C H sing 1.08 N N
47 N19 H20 N H sing 0.97 N N
48 C23 H21 C H sing 1.08 N N
49 C25 H22 C H sing 1.08 N N
50 C26 H23 C H sing 1.08 N N



D4Z : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
D4Z 6fck Open in New Window Bound ligand 1 1