Chemical Components in the PDB

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1WV : Summary

Code

1WV

One-letter code

X

Molecule name

(2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2,3-dihydroxypropyl (7Z)-tetradec-7-enoate
OpenEye OEToolkits 1.7.6 [(2S)-2,3-bis(oxidanyl)propyl] tetradec-7-enoate

Formula

C17 H32 O4

Formal charge

0

Molecular weight

300.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC(O)CO)CCCCC/C=C/CCCCCC
SMILES CACTVS 3.385 CCCCCCC=CCCCCCC(=O)OC[CH](O)CO
SMILES OpenEye OEToolkits 1.7.6 CCCCCCC=CCCCCCC(=O)OCC(CO)O
Canonical SMILES CACTVS 3.385 CCCCCC\C=C/CCCCCC(=O)OC[C@@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCC=CCCCCCC(=O)OC[C@H](CO)O

IUPAC InChI

InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h7-8,16,18-19H,2-6,9-15H2,1H3/t16-/m0/s1

IUPAC InChI key

LVBAGTJIDOCNIJ-INIZCTEOSA-N
1WV

wwPDB Information

Atom count

53 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-07-12

Last modified at

2013-09-20

Status

Released

Obsoleted

Not Assigned



1WV : Atoms of Molecule

Total Number of Atoms: 53
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C07 C C07 N N N 0 -4.585 -2.279 0.454
2 C08 C C08 N N N 0 -3.505 -2.61 -0.21
3 C09 C C09 N N N 0 -2.529 -1.545 -0.64
4 C1 C C1 N N N 0 -4.94 -0.826 0.641
5 C10 C C10 N N N 0 -1.128 -1.907 -0.144
6 C11 C C11 N N N 0 -0.137 -0.826 -0.58
7 C12 C C12 N N N 0 1.264 -1.189 -0.084
8 C13 C C13 N N N 0 2.255 -0.107 -0.52
9 C14 C C14 N N N 0 3.635 -0.464 -0.032
10 C17 C C17 N N N 0 5.972 -0.061 0.203
11 C18 C C18 S N N 0 7.021 0.978 -0.198
12 C2 C C2 N N N 0 -6.381 -0.591 0.186
13 C20 C C20 N N N 0 8.409 0.49 0.222
14 C3 C C3 N N N 0 -6.741 0.884 0.375
15 C4 C C4 N N N 0 -8.183 1.12 -0.079
16 C5 C C5 N N N 0 -8.543 2.595 0.11
17 C6 C C6 N N N 0 -9.984 2.831 -0.345
18 H1 H H1 N N N 0 -1.134 -1.977 0.944
19 H10 H H10 N N N 0 -3.314 -3.646 -0.449
20 H11 H H11 N N N 0 -0.436 0.133 -0.157
21 H12 H H12 N N N 0 -2.828 -0.586 -0.216
22 H13 H H13 N N N 0 -2.523 -1.476 -1.727
23 H14 H H14 N N N 0 -0.131 -0.757 -1.668
24 H15 H H15 N N N 0 1.563 -2.147 -0.507
25 H16 H H16 N N N 0 6.997 1.121 -1.278
26 H17 H H17 N N N 0 6.74 2.166 1.419
27 H18 H H18 N N N 0 10.306 1.156 -0.024
28 H19 H H19 N N N 0 1.258 -1.258 1.004
29 H2 H H2 N N N 0 2.261 -0.038 -1.608
30 H20 H H20 N N N 0 -4.843 -0.561 1.693
31 H21 H H21 N N N 0 -4.266 -0.209 0.047
32 H22 H H22 N N N 0 -6.478 -0.856 -0.867
33 H23 H H23 N N N 0 -7.055 -1.208 0.78
34 H24 H H24 N N N 0 -6.644 1.15 1.428
35 H25 H H25 N N N 0 -6.067 1.502 -0.218
36 H26 H H26 N N N 0 -8.28 0.855 -1.132
37 H27 H H27 N N N 0 -8.857 0.502 0.515
38 H28 H H28 N N N 0 -8.446 2.86 1.163
39 H29 H H29 N N N 0 -7.869 3.212 -0.484
40 H3 H H3 N N N 0 5.934 -0.139 1.289
41 H30 H H30 N N N 0 -10.241 3.881 -0.209
42 H31 H H31 N N N 0 -10.081 2.565 -1.397
43 H32 H H32 N N N 0 -10.658 2.213 0.249
44 H4 H H4 N N N 0 6.239 -1.029 -0.222
45 H5 H H5 N N N 0 8.461 0.432 1.309
46 H6 H H6 N N N 0 8.591 -0.497 -0.203
47 H7 H H7 N N N 0 -0.829 -2.866 -0.567
48 H8 H H8 N N N 0 -5.221 -3.048 0.868
49 H9 H H9 N N N 0 1.956 0.852 -0.097
50 O15 O O15 N N N 0 3.808 -1.479 0.601
51 O16 O O16 N N N 0 4.672 0.345 -0.299
52 O19 O O19 N N N 0 6.735 2.218 0.453
53 O21 O O21 N N N 0 9.399 1.404 -0.254



1WV : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C20 O21 C O sing 1.43 N N
2 C20 C18 C C sing 1.53 N N
3 O19 C18 O C sing 1.43 N N
4 C18 C17 C C sing 1.53 N N
5 C17 O16 C O sing 1.45 N N
6 O16 C14 O C sing 1.34 N N
7 C14 O15 C O doub 1.21 N N
8 C14 C13 C C sing 1.51 N N
9 C13 C12 C C sing 1.53 N N
10 C12 C11 C C sing 1.53 N N
11 C11 C10 C C sing 1.53 N N
12 C10 C09 C C sing 1.53 N N
13 C09 C08 C C sing 1.51 N N
14 C08 C07 C C doub 1.31 Z N
15 C10 H1 C H sing 1.09 N N
16 C13 H2 C H sing 1.09 N N
17 C17 H3 C H sing 1.09 N N
18 C17 H4 C H sing 1.09 N N
19 C20 H5 C H sing 1.09 N N
20 C20 H6 C H sing 1.09 N N
21 C07 H8 C H sing 1.08 N N
22 C08 H10 C H sing 1.08 N N
23 C09 H12 C H sing 1.09 N N
24 C09 H13 C H sing 1.09 N N
25 C11 H14 C H sing 1.09 N N
26 C12 H15 C H sing 1.09 N N
27 C18 H16 C H sing 1.09 N N
28 O19 H17 O H sing 0.97 N N
29 O21 H18 O H sing 0.97 N N
30 C07 C1 C C sing 1.51 N N
31 C1 C2 C C sing 1.53 N N
32 C2 C3 C C sing 1.53 N N
33 C3 C4 C C sing 1.53 N N
34 C4 C5 C C sing 1.53 N N
35 C5 C6 C C sing 1.53 N N
36 C10 H7 C H sing 1.09 N N
37 C13 H9 C H sing 1.09 N N
38 C11 H11 C H sing 1.09 N N
39 C12 H19 C H sing 1.09 N N
40 C1 H20 C H sing 1.09 N N
41 C1 H21 C H sing 1.09 N N
42 C2 H22 C H sing 1.09 N N
43 C2 H23 C H sing 1.09 N N
44 C3 H24 C H sing 1.09 N N
45 C3 H25 C H sing 1.09 N N
46 C4 H26 C H sing 1.09 N N
47 C4 H27 C H sing 1.09 N N
48 C5 H28 C H sing 1.09 N N
49 C5 H29 C H sing 1.09 N N
50 C6 H30 C H sing 1.09 N N
51 C6 H31 C H sing 1.09 N N
52 C6 H32 C H sing 1.09 N N



1WV : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
1WV 4lde Open in New Window Bound ligand 1 1
1WV 4ldl Open in New Window Bound ligand 1 1
1WV 4ldo Open in New Window Bound ligand 1 1