Chemical Components in the PDB

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ZP7 : Summary

Code

ZP7

One-letter code

X

Molecule name

(2S)-2,3-dihydroxypropyl hexadecanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2,3-dihydroxypropyl hexadecanoate
OpenEye OEToolkits 2.0.7 [(2~{S})-2,3-bis(oxidanyl)propyl] hexadecanoate

Formula

C19 H38 O4

Formal charge

0

Molecular weight

330.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCC(O)COC(=O)CCCCCCCCCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCC(=O)OCC(CO)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O

IUPAC InChI

InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1

IUPAC InChI key

QHZLMUACJMDIAE-SFHVURJKSA-N
ZP7

wwPDB Information

Atom count

61 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-18

Last modified at

2021-11-12

Status

Released

Obsoleted

Not Assigned



ZP7 : 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 C01 C C1 N N N 0 13.327 -0.33 -0.035
2 C02 C C2 N N N 0 12.064 0.512 0.153
3 C03 C C3 N N N 0 10.829 -0.367 -0.06
4 C04 C C4 N N N 0 9.566 0.475 0.128
5 C05 C C5 N N N 0 8.331 -0.404 -0.085
6 C06 C C6 N N N 0 7.067 0.438 0.103
7 C07 C C7 N N N 0 5.833 -0.44 -0.11
8 C08 C C8 N N N 0 4.569 0.401 0.078
9 C09 C C9 N N N 0 3.335 -0.477 -0.135
10 C10 C C10 N N N 0 2.071 0.364 0.053
11 C11 C C11 N N N 0 0.837 -0.514 -0.16
12 C12 C C12 N N N 0 -0.427 0.328 0.028
13 C13 C C13 N N N 0 -1.661 -0.551 -0.185
14 C14 C C14 N N N 0 -2.925 0.291 0.003
15 C15 C C15 N N N 0 -4.159 -0.588 -0.21
16 C16 C C16 N N N 0 -5.404 0.241 -0.025
17 C19 C C17 N N N 0 -7.768 0.535 0.028
18 C20 C C18 S N N 0 -9.048 -0.279 -0.17
19 C21 C C19 N N N 0 -10.261 0.65 -0.091
20 O17 O O1 N N N 0 -5.313 1.414 0.249
21 O18 O O2 N N N 0 -6.614 -0.324 -0.165
22 O22 O O3 N N N 0 -11.447 -0.089 -0.391
23 O23 O O4 N N N 0 -9.143 -1.274 0.851
24 H1 H H1 N N N 0 13.332 -1.145 0.689
25 H2 H H2 N N N 0 13.344 -0.741 -1.045
26 H3 H H3 N N N 0 14.207 0.296 0.116
27 H4 H H4 N N N 0 12.047 0.923 1.162
28 H5 H H5 N N N 0 12.059 1.327 -0.572
29 H6 H H6 N N N 0 10.845 -0.778 -1.07
30 H7 H H7 N N N 0 10.834 -1.181 0.664
31 H8 H H8 N N N 0 9.549 0.886 1.137
32 H9 H H9 N N N 0 9.561 1.29 -0.596
33 H10 H H10 N N N 0 8.347 -0.815 -1.095
34 H11 H H11 N N N 0 8.336 -1.218 0.639
35 H12 H H12 N N N 0 7.051 0.849 1.112
36 H13 H H13 N N N 0 7.063 1.253 -0.622
37 H14 H H14 N N N 0 5.849 -0.851 -1.12
38 H15 H H15 N N N 0 5.838 -1.255 0.614
39 H16 H H16 N N N 0 4.553 0.812 1.087
40 H17 H H17 N N N 0 4.565 1.216 -0.646
41 H18 H H18 N N N 0 3.351 -0.888 -1.145
42 H19 H H19 N N N 0 3.34 -1.292 0.589
43 H20 H H20 N N N 0 2.055 0.775 1.062
44 H21 H H21 N N N 0 2.066 1.179 -0.671
45 H22 H H22 N N N 0 0.853 -0.925 -1.169
46 H23 H H23 N N N 0 0.842 -1.329 0.564
47 H24 H H24 N N N 0 -0.443 0.739 1.037
48 H25 H H25 N N N 0 -0.432 1.142 -0.696
49 H26 H H26 N N N 0 -1.645 -0.962 -1.194
50 H27 H H27 N N N 0 -1.656 -1.366 0.539
51 H28 H H28 N N N 0 -2.941 0.702 1.012
52 H29 H H29 N N N 0 -2.93 1.105 -0.721
53 H30 H H30 N N N 0 -4.143 -0.999 -1.219
54 H31 H H31 N N N 0 -4.155 -1.403 0.514
55 H32 H H32 N N N 0 -7.74 1.349 -0.696
56 H33 H H33 N N N 0 -7.752 0.946 1.037
57 H34 H H34 N N N 0 -9.024 -0.763 -1.147
58 H35 H H35 N N N 0 -10.336 1.064 0.914
59 H36 H H36 N N N 0 -10.146 1.46 -0.811
60 H37 H H37 N N N 0 -12.257 0.438 -0.359
61 H38 H H38 N N N 0 -9.169 -0.915 1.749



ZP7 : 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 C15 C14 C C sing 1.53 N N
2 C15 C16 C C sing 1.51 N N
3 C13 C14 C C sing 1.53 N N
4 C13 C12 C C sing 1.53 N N
5 O18 C16 O C sing 1.34 N N
6 O18 C19 O C sing 1.45 N N
7 C20 C19 C C sing 1.53 N N
8 C20 O23 C O sing 1.43 N N
9 C20 C21 C C sing 1.53 N N
10 C16 O17 C O doub 1.21 N N
11 C11 C12 C C sing 1.53 N N
12 C11 C10 C C sing 1.53 N N
13 C10 C09 C C sing 1.53 N N
14 C21 O22 C O sing 1.43 N N
15 C09 C08 C C sing 1.53 N N
16 C07 C08 C C sing 1.53 N N
17 C07 C06 C C sing 1.53 N N
18 C03 C02 C C sing 1.53 N N
19 C03 C04 C C sing 1.53 N N
20 C02 C01 C C sing 1.53 N N
21 C05 C06 C C sing 1.53 N N
22 C05 C04 C C sing 1.53 N N
23 C01 H1 C H sing 1.09 N N
24 C01 H2 C H sing 1.09 N N
25 C01 H3 C H sing 1.09 N N
26 C02 H4 C H sing 1.09 N N
27 C02 H5 C H sing 1.09 N N
28 C03 H6 C H sing 1.09 N N
29 C03 H7 C H sing 1.09 N N
30 C04 H8 C H sing 1.09 N N
31 C04 H9 C H sing 1.09 N N
32 C05 H10 C H sing 1.09 N N
33 C05 H11 C H sing 1.09 N N
34 C06 H12 C H sing 1.09 N N
35 C06 H13 C H sing 1.09 N N
36 C07 H14 C H sing 1.09 N N
37 C07 H15 C H sing 1.09 N N
38 C08 H16 C H sing 1.09 N N
39 C08 H17 C H sing 1.09 N N
40 C09 H18 C H sing 1.09 N N
41 C09 H19 C H sing 1.09 N N
42 C10 H20 C H sing 1.09 N N
43 C10 H21 C H sing 1.09 N N
44 C11 H22 C H sing 1.09 N N
45 C11 H23 C H sing 1.09 N N
46 C12 H24 C H sing 1.09 N N
47 C12 H25 C H sing 1.09 N N
48 C13 H26 C H sing 1.09 N N
49 C13 H27 C H sing 1.09 N N
50 C14 H28 C H sing 1.09 N N
51 C14 H29 C H sing 1.09 N N
52 C15 H30 C H sing 1.09 N N
53 C15 H31 C H sing 1.09 N N
54 C19 H32 C H sing 1.09 N N
55 C19 H33 C H sing 1.09 N N
56 C20 H34 C H sing 1.09 N N
57 C21 H35 C H sing 1.09 N N
58 C21 H36 C H sing 1.09 N N
59 O22 H37 O H sing 0.97 N N
60 O23 H38 O H sing 0.97 N N



ZP7 : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
ZP7 7mx4 Open in New Window Bound ligand 1 1
ZP7 7mxf Open in New Window Bound ligand 1 1
ZP7 7mxh Open in New Window Bound ligand 1 1