Chemical Components in the PDB

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Y69 : Summary

Code

Y69

One-letter code

X

Molecule name

11-[2-(2-ethoxyethoxy)ethoxy]undecanal

Systematic names

ProgramVersionName
ACDLabs 12.01 11-[2-(2-ethoxyethoxy)ethoxy]undecanal
OpenEye OEToolkits 1.9.2 11-[2-(2-ethoxyethoxy)ethoxy]undecanal

Formula

C17 H34 O4

Formal charge

0

Molecular weight

302.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CCCCCCCCCCCOCCOCCOCC
SMILES CACTVS 3.385 CCOCCOCCOCCCCCCCCCCC=O
SMILES OpenEye OEToolkits 1.9.2 CCOCCOCCOCCCCCCCCCCC=O
Canonical SMILES CACTVS 3.385 CCOCCOCCOCCCCCCCCCCC=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CCOCCOCCOCCCCCCCCCCC=O

IUPAC InChI

InChI=1S/C17H34O4/c1-2-19-14-15-21-17-16-20-13-11-9-7-5-3-4-6-8-10-12-18/h12H,2-11,13-17H2,1H3

IUPAC InChI key

FUVMRIQNBOWRMW-UHFFFAOYSA-N
Y69

wwPDB Information

Atom count

55 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-06

Last modified at

2014-12-19

Status

Released

Obsoleted

Not Assigned



Y69 : Atoms of Molecule

Total Number of Atoms: 55
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OAB O O1 N N N 0 11.033 -1.775 0.191
2 CAC C C1 N N N 0 10.374 -0.772 0.054
3 CAE C C2 N N N 0 9.063 -0.828 -0.687
4 CAF C C3 N N N 0 7.951 -0.266 0.202
5 CAG C C4 N N N 0 6.62 -0.322 -0.55
6 CAH C C5 N N N 0 5.508 0.24 0.338
7 CAI C C6 N N N 0 4.177 0.183 -0.413
8 CAJ C C7 N N N 0 3.065 0.745 0.475
9 CAK C C8 N N N 0 1.734 0.688 -0.276
10 CAL C C9 N N N 0 0.622 1.25 0.612
11 CAM C C10 N N N 0 -0.71 1.194 -0.14
12 CAN C C11 N N N 0 -1.821 1.756 0.749
13 OAT O O2 N N N 0 -3.065 1.703 0.047
14 CAP C C12 N N N 0 -4.175 2.207 0.792
15 CAR C C13 N N N 0 -5.446 2.102 -0.053
16 OAU O O3 N N N 0 -5.746 0.725 -0.293
17 CAQ C C14 N N N 0 -6.922 0.515 -1.077
18 CAO C C15 N N N 0 -7.144 -0.987 -1.27
19 OAS O O4 N N N 0 -7.419 -1.594 -0.006
20 CAD C C16 N N N 0 -7.644 -3.003 -0.075
21 CAA C C17 N N N 0 -7.927 -3.543 1.329
22 H1 H H1 N N N 0 10.723 0.164 0.465
23 H2 H H2 N N N 0 9.134 -0.234 -1.598
24 H3 H H3 N N N 0 8.834 -1.862 -0.944
25 H4 H H4 N N N 0 7.879 -0.859 1.113
26 H5 H H5 N N N 0 8.179 0.769 0.459
27 H9 H H9 N N N 0 5.736 1.274 0.595
28 H6 H H6 N N N 0 6.691 0.271 -1.461
29 H7 H H7 N N N 0 6.391 -1.357 -0.807
30 H8 H H8 N N N 0 5.436 -0.354 1.25
31 H10 H H10 N N N 0 4.248 0.776 -1.325
32 H11 H H11 N N N 0 3.948 -0.851 -0.67
33 H12 H H12 N N N 0 2.993 0.152 1.387
34 H13 H H13 N N N 0 3.293 1.779 0.732
35 H14 H H14 N N N 0 1.805 1.282 -1.188
36 H15 H H15 N N N 0 1.505 -0.346 -0.533
37 H16 H H16 N N N 0 0.55 0.657 1.523
38 H17 H H17 N N N 0 0.85 2.285 0.869
39 H18 H H18 N N N 0 -0.638 1.787 -1.051
40 H19 H H19 N N N 0 -0.938 0.159 -0.397
41 H20 H H20 N N N 0 -1.893 1.162 1.66
42 H21 H H21 N N N 0 -1.593 2.79 1.006
43 H22 H H22 N N N 0 -4.295 1.623 1.704
44 H23 H H23 N N N 0 -3.995 3.251 1.05
45 H24 H H24 N N N 0 -6.276 2.567 0.48
46 H25 H H25 N N N 0 -5.293 2.612 -1.004
47 H26 H H26 N N N 0 -7.782 0.947 -0.566
48 H27 H H27 N N N 0 -6.8 0.992 -2.05
49 H28 H H28 N N N 0 -7.988 -1.146 -1.941
50 H29 H H29 N N N 0 -6.248 -1.434 -1.701
51 H30 H H30 N N N 0 -8.498 -3.204 -0.721
52 H31 H H31 N N N 0 -6.758 -3.493 -0.48
53 H32 H H32 N N N 0 -7.073 -3.342 1.975
54 H33 H H33 N N N 0 -8.813 -3.054 1.734
55 H34 H H34 N N N 0 -8.098 -4.619 1.276



Y69 : Chemical Bonds

Total Number of Bonds: 54
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA CAD C C sing 1.53 N N
2 CAD OAS C O sing 1.43 N N
3 OAS CAO O C sing 1.43 N N
4 CAO CAQ C C sing 1.53 N N
5 CAQ OAU C O sing 1.43 N N
6 OAU CAR O C sing 1.43 N N
7 CAR CAP C C sing 1.53 N N
8 OAB CAC O C doub 1.21 N N
9 CAP OAT C O sing 1.43 N N
10 CAE CAC C C sing 1.51 N N
11 CAE CAF C C sing 1.53 N N
12 OAT CAN O C sing 1.43 N N
13 CAG CAF C C sing 1.53 N N
14 CAG CAH C C sing 1.53 N N
15 CAI CAH C C sing 1.53 N N
16 CAI CAJ C C sing 1.53 N N
17 CAN CAM C C sing 1.53 N N
18 CAK CAJ C C sing 1.53 N N
19 CAK CAL C C sing 1.53 N N
20 CAM CAL C C sing 1.53 N N
21 CAC H1 C H sing 1.08 N N
22 CAE H2 C H sing 1.09 N N
23 CAE H3 C H sing 1.09 N N
24 CAF H4 C H sing 1.09 N N
25 CAF H5 C H sing 1.09 N N
26 CAG H6 C H sing 1.09 N N
27 CAG H7 C H sing 1.09 N N
28 CAH H8 C H sing 1.09 N N
29 CAH H9 C H sing 1.09 N N
30 CAI H10 C H sing 1.09 N N
31 CAI H11 C H sing 1.09 N N
32 CAJ H12 C H sing 1.09 N N
33 CAJ H13 C H sing 1.09 N N
34 CAK H14 C H sing 1.09 N N
35 CAK H15 C H sing 1.09 N N
36 CAL H16 C H sing 1.09 N N
37 CAL H17 C H sing 1.09 N N
38 CAM H18 C H sing 1.09 N N
39 CAM H19 C H sing 1.09 N N
40 CAN H20 C H sing 1.09 N N
41 CAN H21 C H sing 1.09 N N
42 CAP H22 C H sing 1.09 N N
43 CAP H23 C H sing 1.09 N N
44 CAR H24 C H sing 1.09 N N
45 CAR H25 C H sing 1.09 N N
46 CAQ H26 C H sing 1.09 N N
47 CAQ H27 C H sing 1.09 N N
48 CAO H28 C H sing 1.09 N N
49 CAO H29 C H sing 1.09 N N
50 CAD H30 C H sing 1.09 N N
51 CAD H31 C H sing 1.09 N N
52 CAA H32 C H sing 1.09 N N
53 CAA H33 C H sing 1.09 N N
54 CAA H34 C H sing 1.09 N N



Y69 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
Y69 4pgi Open in New Window Bound ligand 1 1
Y69 4pgk Open in New Window Bound ligand 1 1