Chemical Components in the PDB

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96I : Summary

Code

96I

One-letter code

X

Molecule name

(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]amino}-2-phenylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]amino}-2-phenylacetamide
OpenEye OEToolkits 2.0.7 (2~{R})-2-[[6-(4-azanylpiperidin-1-yl)-3,5-dicyano-4-ethyl-pyridin-2-yl]amino]-2-phenyl-ethanamide

Formula

C22 H25 N7 O

Formal charge

0

Molecular weight

403.48 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(=O)C(Nc1nc(c(C#N)c(CC)c1C#N)N1CCC(N)CC1)c1ccccc1
SMILES CACTVS 3.385 CCc1c(C#N)c(N[CH](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(c1C#N)N2CCC(CC2)N)NC(c3ccccc3)C(=O)N)C#N
Canonical SMILES CACTVS 3.385 CCc1c(C#N)c(N[C@@H](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(c1C#N)N2CCC(CC2)N)N[C@H](c3ccccc3)C(=O)N)C#N

IUPAC InChI

InChI=1S/C22H25N7O/c1-2-16-17(12-23)21(27-19(20(26)30)14-6-4-3-5-7-14)28-22(18(16)13-24)29-10-8-15(25)9-11-29/h3-7,15,19H,2,8-11,25H2,1H3,(H2,26,30)(H,27,28)/t19-/m1/s1

IUPAC InChI key

KTLVWLAGCPGLOU-LJQANCHMSA-N
96I

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-04

Last modified at

2022-03-25

Status

Released

Obsoleted

Not Assigned



96I : 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 C01 C C1 N N N 0 -1.841 4.685 1.276
2 C03 C C2 N Y N 0 -1.322 2.697 -0.112
3 C04 C C3 N Y N 0 0.035 2.37 -0.184
4 C05 C C4 N N N 0 1.024 3.4 -0.295
5 C07 C C5 N Y N 0 0.417 1.015 -0.145
6 C10 C C6 N N N 0 2.092 -1.307 -1.564
7 C13 C C7 N Y N 0 3.573 -0.825 0.341
8 C14 C C8 N Y N 0 4.523 0.095 -0.061
9 C15 C C9 N Y N 0 5.82 0.0 0.408
10 C16 C C10 N Y N 0 6.167 -1.016 1.28
11 C20 C C11 N Y N 0 -1.786 0.327 0.023
12 C02 C C12 N N N 0 -1.774 4.134 -0.15
13 C09 C C13 R N N 0 2.161 -0.725 -0.176
14 C17 C C14 N Y N 0 5.216 -1.936 1.682
15 C18 C C15 N Y N 0 3.92 -1.841 1.212
16 C22 C C16 N N N 0 -2.484 -1.472 1.361
17 C23 C C17 N N N 0 -3.594 -2.515 1.511
18 C24 C C18 N N N 0 -3.572 -3.453 0.301
19 C26 C C19 N N N 0 -3.743 -2.628 -0.977
20 C27 C C20 N N N 0 -2.629 -1.581 -1.055
21 C28 C C21 N Y N 0 -2.249 1.657 -0.01
22 C29 C C22 N N N 0 -3.651 1.939 0.062
23 N06 N N1 N N N 0 1.809 4.217 -0.383
24 N08 N N2 N N N 0 1.754 0.682 -0.215
25 N11 N N3 N N N 0 2.424 -2.597 -1.771
26 N19 N N4 N Y N 0 -0.491 0.058 -0.042
27 N21 N N5 N N N 0 -2.693 -0.708 0.124
28 N25 N N6 N N N 0 -4.672 -4.421 0.411
29 N30 N N7 N N N 0 -4.763 2.163 0.118
30 O12 O O1 N N N 0 1.737 -0.615 -2.495
31 H1 H H1 N N N 0 -2.549 4.097 1.86
32 H2 H H2 N N N 0 -0.854 4.627 1.735
33 H3 H H3 N N N 0 -2.168 5.725 1.248
34 H4 H H4 N N N 0 4.252 0.888 -0.742
35 H5 H H5 N N N 0 6.562 0.718 0.094
36 H6 H H6 N N N 0 7.18 -1.091 1.646
37 H7 H H7 N N N 0 -2.76 4.192 -0.609
38 H8 H H8 N N N 0 -1.066 4.722 -0.734
39 H9 H H9 N N N 0 1.493 -1.278 0.484
40 H10 H H10 N N N 0 5.487 -2.729 2.363
41 H11 H H11 N N N 0 3.179 -2.563 1.523
42 H12 H H12 N N N 0 -2.506 -0.794 2.214
43 H13 H H13 N N N 0 -1.518 -1.973 1.32
44 H14 H H14 N N N 0 -3.43 -3.092 2.422
45 H15 H H15 N N N 0 -4.56 -2.014 1.566
46 H16 H H16 N N N 0 -2.621 -3.984 0.269
47 H17 H H17 N N N 0 -3.686 -3.285 -1.845
48 H18 H H18 N N N 0 -4.712 -2.128 -0.961
49 H19 H H19 N N N 0 -1.662 -2.082 -1.085
50 H20 H H20 N N N 0 -2.757 -0.982 -1.957
51 H21 H H21 N N N 0 2.424 1.378 -0.291
52 H22 H H22 N N N 0 2.707 -3.151 -1.027
53 H23 H H23 N N N 0 2.379 -2.972 -2.665
54 H24 H H24 N N N 0 -4.679 -5.052 -0.377
55 H25 H H25 N N N 0 -4.62 -4.93 1.281



96I : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C15 C16 C C doub 1.38 N Y
2 C15 C14 C C sing 1.38 N Y
3 C16 C17 C C sing 1.38 N Y
4 C14 C13 C C doub 1.38 N Y
5 C17 C18 C C doub 1.38 N Y
6 N11 C10 N C sing 1.35 N N
7 C13 C18 C C sing 1.38 N Y
8 C13 C09 C C sing 1.51 N N
9 O12 C10 O C doub 1.21 N N
10 C10 C09 C C sing 1.51 N N
11 C09 N08 C N sing 1.47 N N
12 N06 C05 N C trip 1.14 N N
13 N08 C07 N C sing 1.38 N N
14 C05 C04 C C sing 1.43 N N
15 C07 C04 C C doub 1.41 N Y
16 C07 N19 C N sing 1.32 N Y
17 C04 C03 C C sing 1.4 N Y
18 N19 C20 N C doub 1.32 N Y
19 C23 C24 C C sing 1.53 N N
20 C23 C22 C C sing 1.53 N N
21 C24 N25 C N sing 1.47 N N
22 C24 C26 C C sing 1.53 N N
23 C03 C02 C C sing 1.51 N N
24 C03 C28 C C doub 1.4 N Y
25 C02 C01 C C sing 1.53 N N
26 C20 C28 C C sing 1.41 N Y
27 C20 N21 C N sing 1.38 N N
28 C28 C29 C C sing 1.43 N N
29 C22 N21 C N sing 1.47 N N
30 C26 C27 C C sing 1.53 N N
31 N21 C27 N C sing 1.47 N N
32 C29 N30 C N trip 1.14 N N
33 C01 H1 C H sing 1.09 N N
34 C01 H2 C H sing 1.09 N N
35 C01 H3 C H sing 1.09 N N
36 C14 H4 C H sing 1.08 N N
37 C15 H5 C H sing 1.08 N N
38 C16 H6 C H sing 1.08 N N
39 C02 H7 C H sing 1.09 N N
40 C02 H8 C H sing 1.09 N N
41 C09 H9 C H sing 1.09 N N
42 C17 H10 C H sing 1.08 N N
43 C18 H11 C H sing 1.08 N N
44 C22 H12 C H sing 1.09 N N
45 C22 H13 C H sing 1.09 N N
46 C23 H14 C H sing 1.09 N N
47 C23 H15 C H sing 1.09 N N
48 C24 H16 C H sing 1.09 N N
49 C26 H17 C H sing 1.09 N N
50 C26 H18 C H sing 1.09 N N
51 C27 H19 C H sing 1.09 N N
52 C27 H20 C H sing 1.09 N N
53 N08 H21 N H sing 0.97 N N
54 N11 H22 N H sing 0.97 N N
55 N11 H23 N H sing 0.97 N N
56 N25 H24 N H sing 1.01 N N
57 N25 H25 N H sing 1.01 N N



96I : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
96I 7sfe Open in New Window Bound ligand 1 1