Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

8N7 : Summary

Code

8N7

One-letter code

X

Molecule name

6-(cyclohexylmethyl)-N-{2-[(oxan-4-yl)oxy]-4-(1H-tetrazol-5-yl)phenyl}pyridine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(cyclohexylmethyl)-N-{2-[(oxan-4-yl)oxy]-4-(1H-tetrazol-5-yl)phenyl}pyridine-2-carboxamide
OpenEye OEToolkits 2.0.6 6-(cyclohexylmethyl)-~{N}-[2-(oxan-4-yloxy)-4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]pyridine-2-carboxamide

Formula

C25 H30 N6 O3

Formal charge

0

Molecular weight

462.544 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(c4nc(C(Nc1c(cc(cc1)c2nnnn2)OC3CCOCC3)=O)ccc4)C5CCCCC5
SMILES CACTVS 3.385 O=C(Nc1ccc(cc1OC2CCOCC2)c3[nH]nnn3)c4cccc(CC5CCCCC5)n4
SMILES OpenEye OEToolkits 2.0.6 c1cc(nc(c1)C(=O)Nc2ccc(cc2OC3CCOCC3)c4[nH]nnn4)CC5CCCCC5
Canonical SMILES CACTVS 3.385 O=C(Nc1ccc(cc1OC2CCOCC2)c3[nH]nnn3)c4cccc(CC5CCCCC5)n4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(nc(c1)C(=O)Nc2ccc(cc2OC3CCOCC3)c4[nH]nnn4)CC5CCCCC5

IUPAC InChI

InChI=1S/C25H30N6O3/c32-25(22-8-4-7-19(26-22)15-17-5-2-1-3-6-17)27-21-10-9-18(24-28-30-31-29-24)16-23(21)34-20-11-13-33-14-12-20/h4,7-10,16-17,20H,1-3,5-6,11-15H2,(H,27,32)(H,28,29,30,31)

IUPAC InChI key

TYBWDMQVDBFQCS-UHFFFAOYSA-N
8N7

wwPDB Information

Atom count

64 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-21

Last modified at

2017-03-10

Status

Released

Obsoleted

Not Assigned



8N7 : Atoms of Molecule

Total Number of Atoms: 64
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 5.284 0.052 0.701
2 C13 C C2 N N N 0 5.62 2.548 -2.211
3 C15 C C3 N N N 0 3.297 1.629 -2.196
4 C17 C C4 N Y N 0 -0.897 -1.268 -0.097
5 C20 C C5 N N N 0 -1.789 2.099 1.06
6 C21 C C6 N N N 0 -1.113 2.95 2.14
7 C22 C C7 N N N 0 -1.934 4.223 2.363
8 C24 C C8 N N N 0 -2.718 4.206 0.097
9 C26 C C9 N Y N 0 -3.0 -0.12 0.106
10 C28 C C10 N Y N 0 -2.914 -2.357 -0.802
11 N01 N N1 N N N 0 0.491 -1.286 0.071
12 C02 C C11 N N N 0 1.115 -2.436 0.395
13 O03 O O1 N N N 0 0.483 -3.471 0.469
14 C04 C C12 N Y N 0 2.572 -2.437 0.661
15 N05 N N2 N Y N 0 3.258 -1.303 0.578
16 C06 C C13 N Y N 0 4.552 -1.262 0.807
17 C07 C C14 N Y N 0 5.253 -2.408 1.145
18 C08 C C15 N Y N 0 4.576 -3.614 1.242
19 C09 C C16 N Y N 0 3.211 -3.628 1.001
20 C11 C C17 N N N 0 5.032 0.665 -0.678
21 C12 C C18 N N N 0 5.872 1.935 -0.833
22 C14 C C19 N N N 0 4.137 2.898 -2.351
23 C16 C C20 N N N 0 3.549 1.015 -0.817
24 C18 C C21 N Y N 0 -1.628 -0.138 0.272
25 O19 O O2 N N N 0 -0.992 0.944 0.794
26 O23 O O3 N N N 0 -2.052 4.935 1.13
27 C25 C C22 N N N 0 -1.929 2.933 -0.218
28 C27 C C23 N Y N 0 -3.651 -1.232 -0.43
29 C29 C C24 N Y N 0 -1.545 -2.372 -0.635
30 C30 C C25 N Y N 0 -5.119 -1.216 -0.61
31 N31 N N3 N Y N 0 -5.88 -2.216 -1.12
32 N32 N N4 N Y N 0 -7.199 -1.73 -1.086
33 N33 N N5 N Y N 0 -7.147 -0.543 -0.588
34 H132 H H3 N N N 0 6.219 3.452 -2.322
35 N34 N N6 N Y N 0 -5.935 -0.231 -0.299
36 H102 H H1 N N N 0 4.923 0.732 1.472
37 H101 H H2 N N N 0 6.352 -0.116 0.834
38 H152 H H5 N N N 0 2.24 1.878 -2.295
39 H151 H H6 N N N 0 3.575 0.913 -2.969
40 H201 H H7 N N N 0 -2.776 1.791 1.403
41 H212 H H8 N N N 0 -1.06 2.384 3.069
42 H211 H H9 N N N 0 -0.107 3.218 1.816
43 H261 H H14 N N N 0 -3.568 0.754 0.391
44 H131 H H4 N N N 0 5.898 1.832 -2.984
45 H221 H H10 N N N 0 -2.927 3.957 2.725
46 H222 H H11 N N N 0 -1.435 4.853 3.1
47 H242 H H12 N N N 0 -3.721 3.94 0.429
48 H241 H H13 N N N 0 -2.784 4.824 -0.799
49 H281 H H15 N N N 0 -3.416 -3.217 -1.221
50 H011 H H16 N N N 0 1.004 -0.472 -0.047
51 H071 H H17 N N N 0 6.316 -2.363 1.33
52 H081 H H18 N N N 0 5.1 -4.522 1.503
53 H091 H H19 N N N 0 2.652 -4.549 1.072
54 H111 H H20 N N N 0 5.31 -0.051 -1.451
55 H121 H H21 N N N 0 6.928 1.685 -0.733
56 H122 H H22 N N N 0 5.594 2.651 -0.06
57 H141 H H23 N N N 0 3.859 3.615 -1.578
58 H142 H H24 N N N 0 3.958 3.335 -3.333
59 H162 H H25 N N N 0 3.27 1.732 -0.044
60 H161 H H26 N N N 0 2.95 0.111 -0.707
61 H252 H H27 N N N 0 -0.939 3.2 -0.589
62 H251 H H28 N N N 0 -2.458 2.354 -0.974
63 H291 H H29 N N N 0 -0.976 -3.243 -0.923
64 H1 H H30 N N N 0 -5.579 -3.081 -1.44



8N7 : Chemical Bonds

Total Number of Bonds: 68
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N32 N33 N N doub 1.29 N Y
2 N32 N31 N N sing 1.41 N Y
3 N33 N34 N N sing 1.28 N Y
4 N31 C30 N C sing 1.36 N Y
5 N34 C30 N C doub 1.32 N Y
6 C30 C27 C C sing 1.48 N N
7 C27 C28 C C doub 1.4 N Y
8 C27 C26 C C sing 1.4 N Y
9 C28 C29 C C sing 1.38 N Y
10 C26 C18 C C doub 1.38 N Y
11 C29 C17 C C doub 1.39 N Y
12 C18 C17 C C sing 1.4 N Y
13 C18 O19 C O sing 1.36 N N
14 C25 C24 C C sing 1.53 N N
15 C25 C20 C C sing 1.53 N N
16 C17 N01 C N sing 1.4 N N
17 C24 O23 C O sing 1.43 N N
18 O19 C20 O C sing 1.43 N N
19 C20 C21 C C sing 1.53 N N
20 O23 C22 O C sing 1.43 N N
21 N01 C02 N C sing 1.35 N N
22 O03 C02 O C doub 1.21 N N
23 C21 C22 C C sing 1.53 N N
24 C02 C04 C C sing 1.48 N N
25 C04 N05 C N doub 1.33 N Y
26 C04 C09 C C sing 1.39 N Y
27 C14 C15 C C sing 1.53 N N
28 C14 C13 C C sing 1.53 N N
29 N05 C06 N C sing 1.31 N Y
30 C15 C16 C C sing 1.53 N N
31 C09 C08 C C doub 1.39 N Y
32 C13 C12 C C sing 1.53 N N
33 C16 C11 C C sing 1.53 N N
34 C11 C12 C C sing 1.53 N N
35 C11 C10 C C sing 1.53 N N
36 C06 C10 C C sing 1.51 N N
37 C06 C07 C C doub 1.39 N Y
38 C08 C07 C C sing 1.39 N Y
39 C10 H102 C H sing 1.09 N N
40 C10 H101 C H sing 1.09 N N
41 C13 H132 C H sing 1.09 N N
42 C13 H131 C H sing 1.09 N N
43 C15 H152 C H sing 1.09 N N
44 C15 H151 C H sing 1.09 N N
45 C20 H201 C H sing 1.09 N N
46 C21 H212 C H sing 1.09 N N
47 C21 H211 C H sing 1.09 N N
48 C22 H221 C H sing 1.09 N N
49 C22 H222 C H sing 1.09 N N
50 C24 H242 C H sing 1.09 N N
51 C24 H241 C H sing 1.09 N N
52 C26 H261 C H sing 1.08 N N
53 C28 H281 C H sing 1.08 N N
54 N01 H011 N H sing 0.97 N N
55 C07 H071 C H sing 1.08 N N
56 C08 H081 C H sing 1.08 N N
57 C09 H091 C H sing 1.08 N N
58 C11 H111 C H sing 1.09 N N
59 C12 H121 C H sing 1.09 N N
60 C12 H122 C H sing 1.09 N N
61 C14 H141 C H sing 1.09 N N
62 C14 H142 C H sing 1.09 N N
63 C16 H162 C H sing 1.09 N N
64 C16 H161 C H sing 1.09 N N
65 C25 H252 C H sing 1.09 N N
66 C25 H251 C H sing 1.09 N N
67 C29 H291 C H sing 1.08 N N
68 N31 H1 N H sing 0.97 N N



8N7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8N7 5uvp Open in New Window Bound ligand 3 1