Chemical Components in the PDB

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GQO : Summary

Code

GQO

One-letter code

X

Molecule name

2-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N,N-dimethylethane-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N,N-dimethylethane-1-sulfonamide
OpenEye OEToolkits 2.0.7 2-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]-~{N},~{N}-dimethyl-ethanesulfonamide

Formula

C19 H29 N5 O4 S

Formal charge

0

Molecular weight

423.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCS(=O)(=O)N(C)C
SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[S](=O)(=O)N(C)C
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCS(=O)(=O)N(C)C
Canonical SMILES CACTVS 3.385 CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[S](=O)(=O)N(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCS(=O)(=O)N(C)C

IUPAC InChI

InChI=1S/C19H29N5O4S/c1-4-15-17(18(20)23-19(21)22-15)28-12-7-11-27-16-9-6-5-8-14(16)10-13-29(25,26)24(2)3/h5-6,8-9H,4,7,10-13H2,1-3H3,(H4,20,21,22,23)

IUPAC InChI key

DTPFTDSQSPUKBC-UHFFFAOYSA-N
GQO

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-03

Last modified at

2022-02-04

Status

Released

Obsoleted

Not Assigned



GQO : Atoms of Molecule

Total Number of Atoms: 58
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N01 N N1 N Y N 0 -6.501 -0.825 -0.935
2 C02 C C1 N Y N 0 -5.186 -0.922 -0.79
3 C03 C C2 N N N 0 -4.359 -1.659 -1.812
4 C04 C C3 N N N 0 -4.322 -3.148 -1.461
5 C05 C C4 N Y N 0 -4.582 -0.338 0.31
6 O06 O O1 N N N 0 -3.236 -0.417 0.49
7 C07 C C5 N N N 0 -2.452 0.679 0.014
8 C08 C C6 N N N 0 -0.98 0.442 0.361
9 C09 C C7 N N N 0 -0.141 1.616 -0.148
10 O10 O O2 N N N 0 1.233 1.395 0.175
11 C11 C C8 N Y N 0 2.119 2.351 -0.209
12 C12 C C9 N Y N 0 1.675 3.479 -0.884
13 C13 C C10 N Y N 0 2.577 4.449 -1.273
14 C14 C C11 N Y N 0 3.468 2.203 0.077
15 C15 C C12 N Y N 0 4.367 3.177 -0.315
16 C16 C C13 N Y N 0 3.922 4.297 -0.991
17 C17 C C14 N N N 0 3.953 0.982 0.815
18 O20 O O3 N N N 0 6.08 -1.408 1.226
19 C18 C C15 N N N 0 4.191 -0.155 -0.181
20 S19 S S1 N N N 0 4.775 -1.625 0.707
21 O21 O O4 N N N 0 3.741 -2.158 1.524
22 N22 N N2 N N N 0 4.989 -2.764 -0.475
23 C23 C C16 N N N 0 6.284 -2.884 -1.151
24 C24 C C17 N N N 0 3.885 -3.652 -0.845
25 C25 C C18 N Y N 0 -5.39 0.337 1.233
26 N26 N N3 N Y N 0 -6.701 0.393 1.022
27 C27 C C19 N Y N 0 -7.238 -0.18 -0.045
28 N28 N N4 N N N 0 -8.609 -0.102 -0.234
29 N29 N N5 N N N 0 -4.831 0.938 2.351
30 H031 H H1 N N N 0 -4.802 -1.53 -2.8
31 H032 H H2 N N N 0 -3.345 -1.26 -1.814
32 H041 H H3 N N N 0 -3.921 -3.273 -0.455
33 H043 H H4 N N N 0 -5.331 -3.556 -1.503
34 H042 H H5 N N N 0 -3.687 -3.673 -2.173
35 H071 H H6 N N N 0 -2.562 0.762 -1.067
36 H072 H H7 N N N 0 -2.792 1.601 0.486
37 H082 H H8 N N N 0 -0.87 0.359 1.442
38 H081 H H9 N N N 0 -0.64 -0.48 -0.112
39 H092 H H10 N N N 0 -0.251 1.699 -1.23
40 H091 H H11 N N N 0 -0.482 2.537 0.324
41 H121 H H12 N N N 0 0.624 3.598 -1.105
42 H171 H H16 N N N 0 4.885 1.215 1.33
43 H131 H H13 N N N 0 2.232 5.327 -1.799
44 H151 H H14 N N N 0 5.417 3.062 -0.092
45 H161 H H15 N N N 0 4.626 5.057 -1.297
46 H172 H H17 N N N 0 3.203 0.676 1.544
47 H182 H H18 N N N 0 3.259 -0.388 -0.696
48 H181 H H19 N N N 0 4.941 0.151 -0.91
49 H233 H H20 N N N 0 6.912 -3.591 -0.609
50 H232 H H21 N N N 0 6.13 -3.24 -2.169
51 H231 H H22 N N N 0 6.772 -1.91 -1.176
52 H243 H H23 N N N 0 3.01 -3.416 -0.24
53 H241 H H24 N N N 0 3.645 -3.514 -1.9
54 H242 H H25 N N N 0 4.177 -4.688 -0.672
55 H281 H H26 N N N 0 -9.016 -0.517 -1.01
56 H282 H H27 N N N 0 -9.162 0.367 0.411
57 H291 H H28 N N N 0 -3.873 0.892 2.499
58 H292 H H29 N N N 0 -5.398 1.403 2.986



GQO : Chemical Bonds

Total Number of Bonds: 59
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C02 N01 C N doub 1.33 N Y
2 C04 C03 C C sing 1.53 N N
3 C03 C02 C C sing 1.51 N N
4 C05 C02 C C sing 1.38 N Y
5 C07 O06 C O sing 1.43 N N
6 C08 C07 C C sing 1.53 N N
7 C09 C08 C C sing 1.53 N N
8 O10 C09 O C sing 1.43 N N
9 C11 O10 C O sing 1.36 N N
10 C13 C12 C C doub 1.38 N Y
11 C12 C11 C C sing 1.39 N Y
12 C14 C11 C C doub 1.39 N Y
13 C16 C15 C C doub 1.38 N Y
14 C15 C14 C C sing 1.38 N Y
15 C17 C14 C C sing 1.51 N N
16 C18 C17 C C sing 1.53 N N
17 S19 C18 S C sing 1.81 N N
18 O20 S19 O S doub 1.42 N N
19 O21 S19 O S doub 1.42 N N
20 N22 S19 N S sing 1.66 N N
21 C23 N22 C N sing 1.47 N N
22 C24 N22 C N sing 1.46 N N
23 O06 C05 O C sing 1.36 N N
24 C25 C05 C C doub 1.4 N Y
25 C27 N26 C N doub 1.32 N Y
26 N28 C27 N C sing 1.39 N N
27 N26 C25 N C sing 1.33 N Y
28 N29 C25 N C sing 1.39 N N
29 N01 C27 N C sing 1.32 N Y
30 C13 C16 C C sing 1.38 N Y
31 C03 H031 C H sing 1.09 N N
32 C03 H032 C H sing 1.09 N N
33 C04 H041 C H sing 1.09 N N
34 C04 H043 C H sing 1.09 N N
35 C04 H042 C H sing 1.09 N N
36 C07 H071 C H sing 1.09 N N
37 C07 H072 C H sing 1.09 N N
38 C08 H082 C H sing 1.09 N N
39 C08 H081 C H sing 1.09 N N
40 C09 H092 C H sing 1.09 N N
41 C09 H091 C H sing 1.09 N N
42 C12 H121 C H sing 1.08 N N
43 C13 H131 C H sing 1.08 N N
44 C15 H151 C H sing 1.08 N N
45 C16 H161 C H sing 1.08 N N
46 C17 H171 C H sing 1.09 N N
47 C17 H172 C H sing 1.09 N N
48 C18 H182 C H sing 1.09 N N
49 C18 H181 C H sing 1.09 N N
50 C23 H233 C H sing 1.09 N N
51 C23 H232 C H sing 1.09 N N
52 C23 H231 C H sing 1.09 N N
53 C24 H243 C H sing 1.09 N N
54 C24 H241 C H sing 1.09 N N
55 C24 H242 C H sing 1.09 N N
56 N28 H281 N H sing 0.97 N N
57 N28 H282 N H sing 0.97 N N
58 N29 H291 N H sing 0.97 N N
59 N29 H292 N H sing 0.97 N N



GQO : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
GQO 5sco Open in New Window Bound ligand 1 1