Chemical Components in the PDB

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1Q7 : Summary

Code

1Q7

One-letter code

X

Molecule name

6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)

Systematic names

ProgramVersionName
ACDLabs 12.01 6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
OpenEye OEToolkits 1.7.6 6-[[(2R)-3-azanyl-2-[(6-azanyl-4-methyl-pyridin-2-yl)methoxy]propoxy]methyl]-4-methyl-pyridin-2-amine

Formula

C17 H25 N5 O2

Formal charge

0

Molecular weight

331.413 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(N)cc(cc1COCC(OCc2nc(N)cc(c2)C)CN)C
SMILES CACTVS 3.370 Cc1cc(N)nc(COC[CH](CN)OCc2cc(C)cc(N)n2)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)COCC(CN)OCc2cc(cc(n2)N)C
Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(COC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)COC[C@@H](CN)OCc2cc(cc(n2)N)C

IUPAC InChI

InChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m1/s1

IUPAC InChI key

FVCUZJIKIIWHJD-OAHLLOKOSA-N
1Q7

wwPDB Information

Atom count

49 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-25

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned



1Q7 : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N22 N N22 N N N 0 6.156 -1.543 -1.778
2 C22 C C22 N Y N 0 5.064 -1.258 -0.966
3 C23 C C23 N Y N 0 4.75 -2.107 0.09
4 C24 C C24 N Y N 0 3.661 -1.811 0.89
5 C27 C C27 N N N 0 3.288 -2.705 2.044
6 C25 C C25 N Y N 0 2.92 -0.672 0.605
7 N21 N N21 N Y N 0 4.336 -0.177 -1.202
8 C26 C C26 N Y N 0 3.288 0.126 -0.459
9 C15 C C15 N N N 0 2.487 1.364 -0.773
10 O14 O O14 N N N 0 1.415 1.487 0.163
11 C11 C C11 R N N 0 0.649 2.684 0.015
12 C12 C C12 N N N 0 0.049 3.076 1.367
13 N13 N N13 N N N 0 1.129 3.428 2.299
14 C10 C C10 N N N 0 -0.477 2.448 -0.993
15 O09 O O09 N N N 0 -1.388 1.479 -0.472
16 C08 C C08 N N N 0 -2.483 1.184 -1.341
17 C06 C C06 N Y N 0 -3.375 0.155 -0.694
18 N01 N N01 N Y N 0 -4.453 -0.264 -1.329
19 C02 C C02 N Y N 0 -5.265 -1.166 -0.799
20 N02 N N02 N N N 0 -6.39 -1.578 -1.503
21 C03 C C03 N Y N 0 -5.002 -1.704 0.457
22 C05 C C05 N Y N 0 -3.05 -0.34 0.553
23 C04 C C04 N Y N 0 -3.878 -1.284 1.146
24 C07 C C07 N N N 0 -3.558 -1.842 2.509
25 H1 H H1 N N N 0 6.695 -2.331 -1.607
26 H2 H H2 N N N 0 6.377 -0.956 -2.518
27 H3 H H3 N N N 0 5.348 -2.985 0.283
28 H4 H H4 N N N 0 3.804 -2.371 2.944
29 H5 H H5 N N N 0 2.211 -2.66 2.205
30 H6 H H6 N N N 0 3.579 -3.731 1.818
31 H7 H H7 N N N 0 2.061 -0.415 1.208
32 H8 H H8 N N N 0 3.132 2.24 -0.704
33 H9 H H9 N N N 0 2.082 1.288 -1.782
34 H10 H H10 N N N 0 1.294 3.487 -0.342
35 H11 H H11 N N N 0 -0.612 3.934 1.237
36 H12 H H12 N N N 0 -0.52 2.238 1.769
37 H13 H H13 N N N 0 0.756 3.778 3.169
38 H14 H H14 N N N 0 1.739 2.64 2.458
39 H16 H H16 N N N 0 -1.006 3.384 -1.173
40 H17 H H17 N N N 0 -0.055 2.083 -1.93
41 H18 H H18 N N N 0 -3.054 2.093 -1.528
42 H19 H H19 N N N 0 -2.103 0.793 -2.284
43 H20 H H20 N N N 0 -6.578 -1.206 -2.378
44 H21 H H21 N N N 0 -6.988 -2.239 -1.118
45 H22 H H22 N N N 0 -5.665 -2.439 0.887
46 H23 H H23 N N N 0 -2.166 0.008 1.065
47 H24 H H24 N N N 0 -2.931 -2.728 2.401
48 H25 H H25 N N N 0 -3.027 -1.091 3.094
49 H26 H H26 N N N 0 -4.483 -2.112 3.018



1Q7 : 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 C07 C04 C C sing 1.51 N N
2 C04 C03 C C doub 1.38 N Y
3 C04 C05 C C sing 1.39 N Y
4 C03 C02 C C sing 1.39 N Y
5 C05 C06 C C doub 1.38 N Y
6 C10 O09 C O sing 1.43 N N
7 C10 C11 C C sing 1.53 N N
8 C02 N02 C N sing 1.39 N N
9 C02 N01 C N doub 1.32 N Y
10 C06 N01 C N sing 1.32 N Y
11 C06 C08 C C sing 1.51 N N
12 O09 C08 O C sing 1.43 N N
13 O14 C11 O C sing 1.43 N N
14 O14 C15 O C sing 1.43 N N
15 C11 C12 C C sing 1.53 N N
16 C12 N13 C N sing 1.47 N N
17 C15 C26 C C sing 1.51 N N
18 C25 C26 C C doub 1.38 N Y
19 C25 C24 C C sing 1.39 N Y
20 C26 N21 C N sing 1.32 N Y
21 C27 C24 C C sing 1.51 N N
22 C24 C23 C C doub 1.38 N Y
23 N21 C22 N C doub 1.32 N Y
24 C22 C23 C C sing 1.39 N Y
25 C22 N22 C N sing 1.39 N N
26 N22 H1 N H sing 0.97 N N
27 N22 H2 N H sing 0.97 N N
28 C23 H3 C H sing 1.08 N N
29 C27 H4 C H sing 1.09 N N
30 C27 H5 C H sing 1.09 N N
31 C27 H6 C H sing 1.09 N N
32 C25 H7 C H sing 1.08 N N
33 C15 H8 C H sing 1.09 N N
34 C15 H9 C H sing 1.09 N N
35 C11 H10 C H sing 1.09 N N
36 C12 H11 C H sing 1.09 N N
37 C12 H12 C H sing 1.09 N N
38 N13 H13 N H sing 1.01 N N
39 N13 H14 N H sing 1.01 N N
40 C10 H16 C H sing 1.09 N N
41 C10 H17 C H sing 1.09 N N
42 C08 H18 C H sing 1.09 N N
43 C08 H19 C H sing 1.09 N N
44 N02 H20 N H sing 0.97 N N
45 N02 H21 N H sing 0.97 N N
46 C03 H22 C H sing 1.08 N N
47 C05 H23 C H sing 1.08 N N
48 C07 H24 C H sing 1.09 N N
49 C07 H25 C H sing 1.09 N N
50 C07 H26 C H sing 1.09 N N



1Q7 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
1Q7 4k5e Open in New Window Bound ligand 2 1
1Q7 4k5i Open in New Window Bound ligand 2 1