Chemical Components in the PDB

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I16 : Summary

Code

I16

One-letter code

X

Molecule name

5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-N-[(piperidin-4-yl)methyl]pyrazin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-N-[(piperidin-4-yl)methyl]pyrazin-2-amine
OpenEye OEToolkits 2.0.6 5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-~{N}-(piperidin-4-ylmethyl)pyrazin-2-amine

Formula

C27 H29 N5 O

Formal charge

0

Molecular weight

439.552 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCc1ccc(cc1)c2ncc(nc2c4ccc(c3ccoc3)cc4)NCC5CCNCC5
SMILES CACTVS 3.385 NCc1ccc(cc1)c2ncc(NCC3CCNCC3)nc2c4ccc(cc4)c5cocc5
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CN)c2c(nc(cn2)NCC3CCNCC3)c4ccc(cc4)c5ccoc5
Canonical SMILES CACTVS 3.385 NCc1ccc(cc1)c2ncc(NCC3CCNCC3)nc2c4ccc(cc4)c5cocc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CN)c2c(nc(cn2)NCC3CCNCC3)c4ccc(cc4)c5ccoc5

IUPAC InChI

InChI=1S/C27H29N5O/c28-15-19-1-3-22(4-2-19)26-27(23-7-5-21(6-8-23)24-11-14-33-18-24)32-25(17-31-26)30-16-20-9-12-29-13-10-20/h1-8,11,14,17-18,20,29H,9-10,12-13,15-16,28H2,(H,30,32)

IUPAC InChI key

INAQUPORVOZIIL-UHFFFAOYSA-N
I16

wwPDB Information

Atom count

62 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-04

Last modified at

2019-05-10

Status

Released

Obsoleted

Not Assigned



I16 : Atoms of Molecule

Total Number of Atoms: 62
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -5.754 3.622 0.898
2 C2 C C1 N N N 0 -4.901 4.238 -0.127
3 C3 C C2 N Y N 0 -3.562 3.548 -0.147
4 C8 C C3 N Y N 0 -3.363 2.454 -0.97
5 C7 C C4 N Y N 0 -2.139 1.817 -0.992
6 C6 C C5 N Y N 0 -1.101 2.279 -0.184
7 C5 C C6 N Y N 0 -1.307 3.383 0.643
8 C4 C C7 N Y N 0 -2.534 4.015 0.654
9 C9 C C8 N Y N 0 0.216 1.6 -0.203
10 N22 N N2 N Y N 0 1.334 2.316 -0.255
11 C21 C C9 N Y N 0 2.506 1.712 -0.272
12 C12 C C10 N Y N 0 2.579 0.32 -0.235
13 N13 N N3 N N N 0 3.818 -0.31 -0.259
14 C14 C C11 N N N 0 5.044 0.489 -0.317
15 C15 C C12 N N N 0 6.259 -0.442 -0.333
16 C20 C C13 N N N 0 7.535 0.384 -0.515
17 C19 C C14 N N N 0 8.749 -0.545 -0.47
18 N18 N N4 N N N 0 8.781 -1.249 0.819
19 C17 C C15 N N N 0 7.587 -2.086 0.996
20 C16 C C16 N N N 0 6.337 -1.204 0.993
21 N11 N N5 N Y N 0 1.47 -0.405 -0.183
22 C10 C C17 N Y N 0 0.285 0.198 -0.16
23 C23 C C18 N Y N 0 -0.957 -0.606 -0.102
24 C28 C C19 N Y N 0 -1.102 -1.726 -0.922
25 C27 C C20 N Y N 0 -2.257 -2.474 -0.867
26 C26 C C21 N Y N 0 -3.282 -2.112 0.007
27 C29 C C24 N Y N 0 -4.526 -2.917 0.065
28 C33 C C25 N Y N 0 -5.695 -2.68 0.92
29 C32 C C26 N Y N 0 -6.57 -3.657 0.63
30 O31 O O1 N Y N 0 -6.041 -4.452 -0.312
31 C30 C C27 N Y N 0 -4.822 -4.023 -0.667
32 H1 H H1 N N N 0 -6.659 4.067 0.931
33 H2 H H2 N N N 0 -5.846 2.629 0.742
34 H4 H H4 N N N 0 -5.376 4.139 -1.103
35 H5 H H5 N N N 0 -4.762 5.295 0.104
36 H6 H H6 N N N 0 -4.167 2.097 -1.595
37 H7 H H7 N N N 0 -1.985 0.963 -1.634
38 H8 H H8 N N N 0 -0.507 3.746 1.272
39 H9 H H9 N N N 0 -2.695 4.869 1.293
40 H10 H H10 N N N 0 3.413 2.298 -0.315
41 H11 H H11 N N N 0 3.87 -1.278 -0.238
42 H12 H H12 N N N 0 5.04 1.096 -1.222
43 H13 H H13 N N N 0 5.096 1.138 0.557
44 H14 H H14 N N N 0 6.163 -1.151 -1.155
45 H15 H H15 N N N 0 7.503 0.895 -1.478
46 H16 H H16 N N N 0 7.609 1.121 0.285
47 H17 H H17 N N N 0 8.681 -1.272 -1.279
48 H18 H H18 N N N 0 9.66 0.042 -0.585
49 H19 H H19 N N N 0 8.882 -0.598 1.583
50 H21 H H21 N N N 0 7.525 -2.806 0.179
51 H22 H H22 N N N 0 7.654 -2.618 1.944
52 H23 H H23 N N N 0 6.392 -0.493 1.817
53 H24 H H24 N N N 0 5.451 -1.828 1.109
54 H25 H H25 N N N 0 -0.309 -2.006 -1.599
55 H26 H H26 N N N 0 -2.37 -3.34 -1.502
56 H27 H H27 N N N 0 -3.931 -0.712 1.504
57 H28 H H28 N N N 0 -1.868 0.619 1.412
58 H29 H H29 N N N 0 -5.825 -1.883 1.637
59 H30 H H30 N N N 0 -7.543 -3.782 1.082
60 H31 H H31 N N N 0 -4.181 -4.482 -1.405
61 C24 C C23 N Y N 0 -1.98 -0.247 0.777
62 C25 C C22 N Y N 0 -3.137 -0.992 0.827



I16 : Chemical Bonds

Total Number of Bonds: 66
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N18 C17 N C sing 1.47 N N
2 N18 C19 N C sing 1.47 N N
3 C17 C16 C C sing 1.53 N N
4 C19 C20 C C sing 1.53 N N
5 C16 C15 C C sing 1.53 N N
6 C20 C15 C C sing 1.53 N N
7 C15 C14 C C sing 1.53 N N
8 C14 N13 C N sing 1.46 N N
9 N13 C12 N C sing 1.39 N N
10 C12 N11 C N doub 1.33 N Y
11 C12 C21 C C sing 1.39 N Y
12 N11 C10 N C sing 1.33 N Y
13 C21 N22 C N doub 1.32 N Y
14 C24 C25 C C doub 1.38 N Y
15 C24 C23 C C sing 1.4 N Y
16 C25 C26 C C sing 1.4 N Y
17 C10 C23 C C sing 1.48 N N
18 C10 C9 C C doub 1.4 N Y
19 C30 O31 C O sing 1.34 N Y
20 C30 C29 C C doub 1.36 N Y
21 C23 C28 C C doub 1.4 N Y
22 N22 C9 N C sing 1.33 N Y
23 C9 C6 C C sing 1.48 N N
24 C26 C29 C C sing 1.48 N N
25 C26 C27 C C doub 1.39 N Y
26 O31 C32 O C sing 1.34 N Y
27 C29 C33 C C sing 1.47 N Y
28 C28 C27 C C sing 1.38 N Y
29 C6 C7 C C doub 1.39 N Y
30 C6 C5 C C sing 1.39 N Y
31 C32 C33 C C doub 1.34 N Y
32 C7 C8 C C sing 1.38 N Y
33 C5 C4 C C doub 1.38 N Y
34 C8 C3 C C doub 1.38 N Y
35 C4 C3 C C sing 1.38 N Y
36 C3 C2 C C sing 1.51 N N
37 C2 N1 C N sing 1.47 N N
38 N1 H1 N H sing 1.01 N N
39 N1 H2 N H sing 1.01 N N
40 C2 H4 C H sing 1.09 N N
41 C2 H5 C H sing 1.09 N N
42 C8 H6 C H sing 1.08 N N
43 C7 H7 C H sing 1.08 N N
44 C5 H8 C H sing 1.08 N N
45 C4 H9 C H sing 1.08 N N
46 C21 H10 C H sing 1.08 N N
47 N13 H11 N H sing 0.97 N N
48 C14 H12 C H sing 1.09 N N
49 C14 H13 C H sing 1.09 N N
50 C15 H14 C H sing 1.09 N N
51 C20 H15 C H sing 1.09 N N
52 C20 H16 C H sing 1.09 N N
53 C19 H17 C H sing 1.09 N N
54 C19 H18 C H sing 1.09 N N
55 N18 H19 N H sing 1.01 N N
56 C17 H21 C H sing 1.09 N N
57 C17 H22 C H sing 1.09 N N
58 C16 H23 C H sing 1.09 N N
59 C16 H24 C H sing 1.09 N N
60 C28 H25 C H sing 1.08 N N
61 C27 H26 C H sing 1.08 N N
62 C25 H27 C H sing 1.08 N N
63 C24 H28 C H sing 1.08 N N
64 C33 H29 C H sing 1.08 N N
65 C32 H30 C H sing 1.08 N N
66 C30 H31 C H sing 1.08 N N



I16 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
I16 6mo1 Open in New Window Bound ligand 2 1