Chemical Components in the PDB

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6OE : Summary

Code

6OE

One-letter code

X

Molecule name

(2S)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate
OpenEye OEToolkits 2.0.4 [(2~{S})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-hexanoyloxy-propyl] hexanoate

Formula

C17 H34 N O8 P

Formal charge

0

Molecular weight

411.428 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCCOP(=O)(O)OCC(COC(CCCCC)=O)OC(CCCCC)=O
SMILES CACTVS 3.385 CCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCC
SMILES OpenEye OEToolkits 2.0.4 CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCC
Canonical SMILES CACTVS 3.385 CCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(=O)CCCCC
Canonical SMILES OpenEye OEToolkits 2.0.4 CCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCC

IUPAC InChI

InChI=1S/C17H34NO8P/c1-3-5-7-9-16(19)23-13-15(26-17(20)10-8-6-4-2)14-25-27(21,22)24-12-11-18/h15H,3-14,18H2,1-2H3,(H,21,22)/t15-/m0/s1

IUPAC InChI key

PELYUHWUVHDSSU-HNNXBMFYSA-N
6OE

wwPDB Information

Atom count

61 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-12

Last modified at

2016-05-20

Status

Released

Obsoleted

Not Assigned



6OE : Atoms of Molecule

Total Number of Atoms: 61
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N01 N N1 N N N 0 2.151 -3.074 3.136
2 C02 C C1 N N N 0 3.058 -3.444 2.042
3 C03 C C2 N N N 0 2.245 -3.711 0.774
4 O04 O O1 N N N 0 1.614 -2.502 0.349
5 P05 P P1 N N N 0 0.677 -2.413 -0.957
6 O06 O O2 N N N 0 1.559 -2.705 -2.272
7 O07 O O3 N N N 0 -0.405 -3.418 -0.856
8 O08 O O4 N N N 0 0.034 -0.941 -1.058
9 C09 C C3 N N N 0 -0.927 -0.577 -2.051
10 C10 C C4 S N N 0 -1.326 0.888 -1.862
11 C11 C C5 N N N 0 -0.072 1.764 -1.878
12 O12 O O5 N N N 0 0.865 1.286 -0.877
13 C13 C C6 N N N 0 2.025 1.951 -0.761
14 C14 C C7 N N N 0 3.047 1.513 0.256
15 C15 C C8 N N N 0 4.268 2.432 0.182
16 C16 C C9 N N N 0 5.305 1.987 1.215
17 C17 C C10 N N N 0 6.526 2.906 1.141
18 C18 C C11 N N N 0 7.563 2.461 2.174
19 O19 O O6 N N N 0 2.25 2.901 -1.472
20 O20 O O7 N N N 0 -2.01 1.043 -0.591
21 C21 C C12 N N N 0 -3.343 0.892 -0.593
22 C22 C C13 N N N 0 -4.121 1.039 0.689
23 C23 C C14 N N N 0 -5.609 0.82 0.411
24 C24 C C15 N N N 0 -6.399 0.969 1.713
25 C25 C C16 N N N 0 -7.887 0.751 1.435
26 C26 C C17 N N N 0 -8.677 0.9 2.737
27 H022 H H4 N N N 0 3.759 -2.63 1.859
28 O27 O O8 N N N 0 -3.921 0.639 -1.624
29 H011 H H1 N N N 0 1.451 -3.786 3.282
30 H012 H H2 N N N 0 2.664 -2.892 3.986
31 H021 H H5 N N N 0 3.61 -4.344 2.316
32 H032 H H6 N N N 0 2.908 -4.072 -0.014
33 H031 H H7 N N N 0 1.485 -4.464 0.981
34 H2 H H8 N N N 0 2.289 -2.084 -2.402
35 H092 H H9 N N N 0 -0.494 -0.711 -3.042
36 H091 H H10 N N N 0 -1.809 -1.21 -1.951
37 H101 H H11 N N N 0 -1.991 1.191 -2.671
38 H112 H H12 N N N 0 0.393 1.717 -2.862
39 H111 H H13 N N N 0 -0.347 2.795 -1.655
40 H142 H H14 N N N 0 2.612 1.566 1.254
41 H141 H H15 N N N 0 3.351 0.487 0.047
42 H151 H H16 N N N 0 4.702 2.379 -0.816
43 H152 H H17 N N N 0 3.963 3.457 0.392
44 H161 H H18 N N N 0 4.87 2.04 2.213
45 H162 H H19 N N N 0 5.609 0.961 1.005
46 H172 H H20 N N N 0 6.961 2.853 0.143
47 H171 H H21 N N N 0 6.221 3.931 1.35
48 H181 H H22 N N N 0 7.867 1.435 1.964
49 H182 H H23 N N N 0 8.433 3.116 2.121
50 H3 H H24 N N N 0 7.128 2.514 3.172
51 H222 H H25 N N N 0 -3.774 0.3 1.411
52 H221 H H26 N N N 0 -3.97 2.04 1.093
53 H231 H H27 N N N 0 -5.957 1.559 -0.311
54 H232 H H28 N N N 0 -5.76 -0.181 0.007
55 H242 H H29 N N N 0 -6.051 0.23 2.435
56 H241 H H30 N N N 0 -6.248 1.971 2.117
57 H252 H H31 N N N 0 -8.234 1.49 0.713
58 H251 H H32 N N N 0 -8.038 -0.25 1.031
59 H262 H H33 N N N 0 -8.526 1.901 3.141
60 H261 H H34 N N N 0 -9.737 0.744 2.539
61 H4 H H35 N N N 0 -8.33 0.161 3.459



6OE : Chemical Bonds

Total Number of Bonds: 60
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C18 C17 C C sing 1.53 N N
2 C17 C16 C C sing 1.53 N N
3 C16 C15 C C sing 1.53 N N
4 C26 C25 C C sing 1.53 N N
5 C15 C14 C C sing 1.53 N N
6 C24 C25 C C sing 1.53 N N
7 C24 C23 C C sing 1.53 N N
8 C22 C23 C C sing 1.53 N N
9 C22 C21 C C sing 1.51 N N
10 C14 C13 C C sing 1.51 N N
11 O19 C13 O C doub 1.21 N N
12 O27 C21 O C doub 1.21 N N
13 C13 O12 C O sing 1.34 N N
14 C21 O20 C O sing 1.34 N N
15 C11 O12 C O sing 1.45 N N
16 C11 C10 C C sing 1.53 N N
17 O20 C10 O C sing 1.45 N N
18 C10 C09 C C sing 1.53 N N
19 C09 O08 C O sing 1.43 N N
20 O08 P05 O P sing 1.61 N N
21 O04 P05 O P sing 1.61 N N
22 O04 C03 O C sing 1.43 N N
23 P05 O07 P O doub 1.48 N N
24 P05 O06 P O sing 1.61 N N
25 C02 C03 C C sing 1.53 N N
26 C02 N01 C N sing 1.47 N N
27 N01 H011 N H sing 1.01 N N
28 N01 H012 N H sing 1.01 N N
29 C02 H022 C H sing 1.09 N N
30 C02 H021 C H sing 1.09 N N
31 C03 H032 C H sing 1.09 N N
32 C03 H031 C H sing 1.09 N N
33 O06 H2 O H sing 0.97 N N
34 C09 H092 C H sing 1.09 N N
35 C09 H091 C H sing 1.09 N N
36 C10 H101 C H sing 1.09 N N
37 C11 H112 C H sing 1.09 N N
38 C11 H111 C H sing 1.09 N N
39 C14 H142 C H sing 1.09 N N
40 C14 H141 C H sing 1.09 N N
41 C15 H151 C H sing 1.09 N N
42 C15 H152 C H sing 1.09 N N
43 C16 H161 C H sing 1.09 N N
44 C16 H162 C H sing 1.09 N N
45 C17 H172 C H sing 1.09 N N
46 C17 H171 C H sing 1.09 N N
47 C18 H181 C H sing 1.09 N N
48 C18 H182 C H sing 1.09 N N
49 C18 H3 C H sing 1.09 N N
50 C22 H222 C H sing 1.09 N N
51 C22 H221 C H sing 1.09 N N
52 C23 H231 C H sing 1.09 N N
53 C23 H232 C H sing 1.09 N N
54 C24 H242 C H sing 1.09 N N
55 C24 H241 C H sing 1.09 N N
56 C25 H252 C H sing 1.09 N N
57 C25 H251 C H sing 1.09 N N
58 C26 H262 C H sing 1.09 N N
59 C26 H261 C H sing 1.09 N N
60 C26 H4 C H sing 1.09 N N



6OE : Used in PDB Entries

Total Number of PDB Entries: 4
Ligand Code PDB Entry ID Type Total Distinct
6OE 5irx Open in New Window Bound ligand 8 1
6OE 5irz Open in New Window Bound ligand 16 1
6OE 6cud Open in New Window Bound ligand 4 1
6OE 7rpk Open in New Window Bound ligand 1 1