Chemical Components in the PDB

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QGA : Summary

Code

QGA

One-letter code

X

Molecule name

1-[(3-CYCLOHEXYLPROPANOYL)(2-HYDROXYETHYL)AMINO]-1-DEOXY-D-ALLITOL

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(3-cyclohexylpropanoyl)(2-hydroxyethyl)amino]-1-deoxy-D-allitol
OpenEye OEToolkits 1.5.0 3-cyclohexyl-N-(2-hydroxyethyl)-N-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide

Formula

C17 H33 N O7

Formal charge

0

Molecular weight

363.446 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CCC1CCCCC1
SMILES CACTVS 3.341 OCCN(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C(=O)CCC1CCCCC1
SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)CCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O
Canonical SMILES CACTVS 3.341 OCCN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)CCC1CCCCC1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)CCC(=O)N(CCO)C[C@@H]([C@@H]([C@@H]([C@@H](CO)O)O)O)O

IUPAC InChI

InChI=1S/C17H33NO7/c19-9-8-18(10-13(21)16(24)17(25)14(22)11-20)15(23)7-6-12-4-2-1-3-5-12/h12-14,16-17,19-22,24-25H,1-11H2/t13-,14+,16-,17+/m0/s1

IUPAC InChI key

AHJZPLOICPCLQM-HDEZJCGLSA-N
QGA

wwPDB Information

Atom count

58 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



QGA : 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 C9 C C9 N N N 0 0.933 -1.774 0.084
2 C12 C C12 N N N 0 -0.347 -2.474 -0.361
3 C15 C C15 N N N 0 -0.386 -2.663 -1.875
4 C18 C C18 N N N 0 0.856 -3.391 -2.384
5 C21 C C21 N N N 0 2.146 -2.685 -1.945
6 C24 C C24 N N N 0 3.373 -3.46 -2.42
7 C27 C C27 N N N 0 4.667 -2.711 -2.102
8 C30 C C30 N N N 0 5.906 -3.447 -2.594
9 N33 N N33 N N N 0 7.144 -2.832 -2.345
10 O34 O O34 N N N 0 5.8 -4.529 -3.178
11 C35 C C35 N N N 0 7.31 -1.548 -1.655
12 C36 C C36 N N N 0 8.368 -3.473 -2.773
13 C37 C C37 S N N 0 8.723 -3.02 -4.194
14 C40 C C40 S N N 0 10.028 -3.674 -4.7
15 C41 C C41 R N N 0 11.258 -3.362 -3.815
16 C42 C C42 R N N 0 12.559 -4.01 -4.337
17 C43 C C43 N N N 0 12.93 -3.575 -5.755
18 O44 O O44 N N N 0 14.112 -4.237 -6.177
19 O47 O O47 N N N 0 7.651 -3.376 -5.064
20 O49 O O49 N N N 0 9.845 -5.087 -4.764
21 O51 O O51 N N N 0 11.46 -1.952 -3.736
22 O53 O O53 N N N 0 13.635 -3.671 -3.464
23 C60 C C60 N N N 0 7.455 -1.787 -0.164
24 O63 O O63 N N N 0 8.575 -2.632 0.072
25 C1 C C1 N N N 0 2.177 -2.501 -0.422
26 H9C1 H 1H9C N N N 0 0.935 -0.743 -0.29
27 H9C2 H 2H9C N N N 0 0.96 -1.716 1.178
28 H121 H 1H12 N N N 0 -0.419 -3.453 0.13
29 H122 H 2H12 N N N 0 -1.218 -1.891 -0.04
30 H1C1 H 1H1C N N N 0 3.071 -1.934 -0.134
31 H1C2 H 2H1C N N N 0 2.25 -3.48 0.069
32 H151 H 1H15 N N N 0 -1.283 -3.228 -2.153
33 H152 H 2H15 N N N 0 -0.46 -1.683 -2.363
34 H181 H 1H18 N N N 0 0.851 -4.422 -2.008
35 H182 H 2H18 N N N 0 0.818 -3.452 -3.478
36 H21 H H21 N N N 0 2.178 -1.694 -2.416
37 H241 H 1H24 N N N 0 3.385 -4.446 -1.942
38 H242 H 2H24 N N N 0 3.296 -3.631 -3.501
39 H271 H 1H27 N N N 0 4.749 -2.581 -1.017
40 H272 H 2H27 N N N 0 4.638 -1.724 -2.579
41 H351 H 1H35 N N N 0 6.436 -0.926 -1.874
42 H352 H 2H35 N N N 0 8.205 -1.061 -2.052
43 H361 H 1H36 N N N 0 9.157 -3.211 -2.062
44 H362 H 2H36 N N N 0 8.223 -4.558 -2.74
45 H601 H 1H60 N N N 0 6.564 -2.291 0.224
46 H602 H 2H60 N N N 0 7.601 -0.849 0.382
47 H37 H H37 N N N 0 8.832 -1.928 -4.215
48 H40 H H40 N N N 0 10.222 -3.309 -5.716
49 H47 H H47 N N N 0 7.303 -4.222 -4.741
50 H41 H H41 N N N 0 11.076 -3.731 -2.799
51 H49 H H49 N N N 0 10.511 -5.477 -4.178
52 H42 H H42 N N N 0 12.442 -5.1 -4.32
53 H51 H H51 N N N 0 11.281 -1.598 -4.621
54 H431 H 1H43 N N N 0 13.08 -2.492 -5.816
55 H432 H 2H43 N N N 0 12.121 -3.826 -6.45
56 H53 H H53 N N N 0 13.302 -3.786 -2.56
57 H44 H H44 N N N 0 13.99 -5.182 -5.989
58 H63 H H63 N N N 0 8.449 -3.024 0.951



QGA : Chemical Bonds

Total Number of Bonds: 58
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C9 C12 C C sing 1.53 N N
2 C12 C15 C C sing 1.53 N N
3 C15 C18 C C sing 1.53 N N
4 C18 C21 C C sing 1.53 N N
5 C21 C24 C C sing 1.53 N N
6 C24 C27 C C sing 1.53 N N
7 C27 C30 C C sing 1.52 N N
8 C30 N33 C N sing 1.4 N N
9 C30 O34 C O doub 1.23 N N
10 N33 C35 N C sing 1.47 N N
11 N33 C36 N C sing 1.45 N N
12 C36 C37 C C sing 1.53 N N
13 C37 C40 C C sing 1.54 N N
14 C40 C41 C C sing 1.55 N N
15 C41 C42 C C sing 1.54 N N
16 C42 C43 C C sing 1.53 N N
17 C43 O44 C O sing 1.42 N N
18 C37 O47 C O sing 1.43 N N
19 C40 O49 C O sing 1.43 N N
20 C41 O51 C O sing 1.43 N N
21 C42 O53 C O sing 1.43 N N
22 C35 C60 C C sing 1.52 N N
23 C60 O63 C O sing 1.42 N N
24 C9 C1 C C sing 1.53 N N
25 C21 C1 C C sing 1.53 N N
26 C9 H9C1 C H sing 1.1 N N
27 C9 H9C2 C H sing 1.1 N N
28 C12 H121 C H sing 1.1 N N
29 C12 H122 C H sing 1.1 N N
30 C1 H1C1 C H sing 1.1 N N
31 C1 H1C2 C H sing 1.1 N N
32 C15 H151 C H sing 1.1 N N
33 C15 H152 C H sing 1.1 N N
34 C18 H181 C H sing 1.1 N N
35 C18 H182 C H sing 1.1 N N
36 C21 H21 C H sing 1.1 N N
37 C24 H241 C H sing 1.1 N N
38 C24 H242 C H sing 1.1 N N
39 C27 H271 C H sing 1.1 N N
40 C27 H272 C H sing 1.1 N N
41 C35 H351 C H sing 1.09 N N
42 C35 H352 C H sing 1.09 N N
43 C36 H361 C H sing 1.09 N N
44 C36 H362 C H sing 1.1 N N
45 C60 H601 C H sing 1.09 N N
46 C60 H602 C H sing 1.1 N N
47 C37 H37 C H sing 1.1 N N
48 C40 H40 C H sing 1.1 N N
49 O47 H47 O H sing 0.97 N N
50 C41 H41 C H sing 1.1 N N
51 O49 H49 O H sing 0.97 N N
52 C42 H42 C H sing 1.1 N N
53 O51 H51 O H sing 0.97 N N
54 C43 H431 C H sing 1.1 N N
55 C43 H432 C H sing 1.1 N N
56 O53 H53 O H sing 0.97 N N
57 O44 H44 O H sing 0.97 N N
58 O63 H63 O H sing 0.97 N N



QGA : Used in PDB Entries

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