Chemical Components in the PDB

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87K : Summary

Code

87K

One-letter code

X

Molecule name

henicosanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 henicosanoic acid

Formula

C21 H42 O2

Formal charge

0

Molecular weight

326.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)

IUPAC InChI key

CKDDRHZIAZRDBW-UHFFFAOYSA-N
87K

wwPDB Information

Atom count

65 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-04

Last modified at

2023-03-03

Status

Released

Obsoleted

Not Assigned



87K : Atoms of Molecule

Total Number of Atoms: 65
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C6 C C1 N N N 0 5.038 -0.587 -0.006
2 C4 C C2 N N N 0 7.536 -0.614 -0.007
3 C3 C C3 N N N 0 8.795 0.255 0.003
4 C2 C C4 N N N 0 10.035 -0.642 -0.007
5 C1 C C5 N N N 0 11.274 0.215 0.002
6 O2 O O1 N N N 0 12.487 -0.36 -0.004
7 O1 O O2 N N N 0 11.177 1.419 0.015
8 C5 C C6 N N N 0 6.297 0.283 0.003
9 C7 C C7 N N N 0 3.798 0.31 0.003
10 C8 C C8 N N N 0 2.54 -0.559 -0.006
11 C9 C C9 N N N 0 1.3 0.337 0.004
12 C10 C C10 N N N 0 0.041 -0.532 -0.006
13 C11 C C11 N N N 0 -1.198 0.365 0.004
14 C12 C C12 N N N 0 -2.457 -0.505 -0.005
15 C13 C C13 N N N 0 -3.697 0.392 0.004
16 C14 C C14 N N N 0 -4.955 -0.477 -0.005
17 C15 C C15 N N N 0 -6.195 0.419 0.005
18 C16 C C16 N N N 0 -7.454 -0.45 -0.005
19 C17 C C17 N N N 0 -8.693 0.447 0.005
20 C18 C C18 N N N 0 -9.952 -0.423 -0.005
21 C19 C C19 N N N 0 -11.191 0.474 0.005
22 C20 C C20 N N N 0 -12.45 -0.395 -0.004
23 C21 C C21 N N N 0 -13.69 0.502 0.005
24 H1 H H1 N N N 0 5.031 -1.206 -0.903
25 H2 H H2 N N N 0 5.031 -1.226 0.877
26 H3 H H3 N N N 0 7.529 -1.234 -0.904
27 H4 H H4 N N N 0 7.529 -1.253 0.876
28 H5 H H5 N N N 0 8.802 0.894 -0.88
29 H6 H H6 N N N 0 10.028 -1.281 0.876
30 H7 H H7 N N N 0 13.253 0.23 0.002
31 H8 H H8 N N N 0 6.304 0.922 -0.88
32 H9 H H9 N N N 0 6.304 0.902 0.9
33 H10 H H10 N N N 0 3.805 0.93 0.9
34 H11 H H11 N N N 0 2.533 -1.179 -0.903
35 H12 H H12 N N N 0 1.307 0.957 0.9
36 H13 H H13 N N N 0 1.307 0.976 -0.879
37 H14 H H14 N N N 0 0.034 -1.152 -0.903
38 H15 H H15 N N N 0 0.034 -1.171 0.877
39 H16 H H16 N N N 0 -1.191 0.984 0.901
40 H17 H H17 N N N 0 -1.191 1.004 -0.879
41 H18 H H18 N N N 0 -2.464 -1.124 -0.902
42 H19 H H19 N N N 0 -2.464 -1.144 0.878
43 H20 H H20 N N N 0 -3.69 1.012 0.901
44 H21 H H21 N N N 0 -3.69 1.031 -0.879
45 H22 H H22 N N N 0 -4.962 -1.097 -0.902
46 H23 H H23 N N N 0 -4.962 -1.116 0.878
47 H24 H H24 N N N 0 -6.188 1.039 0.901
48 H25 H H25 N N N 0 -6.188 1.058 -0.878
49 H26 H H26 N N N 0 -7.461 -1.07 -0.902
50 H27 H H27 N N N 0 -7.461 -1.089 0.878
51 H28 H H28 N N N 0 -8.686 1.066 0.902
52 H29 H H29 N N N 0 -8.686 1.086 -0.878
53 H30 H H30 N N N 0 -9.959 -1.042 -0.901
54 H31 H H31 N N N 0 -9.959 -1.062 0.878
55 H37 H H37 N N N 0 -13.683 1.14 -0.878
56 H32 H H32 N N N 0 -11.185 1.094 0.902
57 H33 H H33 N N N 0 -11.185 1.113 -0.878
58 H34 H H34 N N N 0 -12.457 -1.015 -0.901
59 H35 H H35 N N N 0 -12.457 -1.034 0.879
60 H36 H H36 N N N 0 -13.683 1.121 0.902
61 H38 H H38 N N N 0 -14.587 -0.118 -0.001
62 H39 H H39 N N N 0 8.802 0.875 0.9
63 H40 H H40 N N N 0 10.028 -1.261 -0.904
64 H41 H H41 N N N 0 3.805 0.949 -0.88
65 H42 H H42 N N N 0 2.533 -1.199 0.877



87K : Chemical Bonds

Total Number of Bonds: 64
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C6 C7 C C sing 1.53 N N
2 C6 C5 C C sing 1.53 N N
3 C7 C8 C C sing 1.53 N N
4 C5 C4 C C sing 1.53 N N
5 C8 C9 C C sing 1.53 N N
6 C4 C3 C C sing 1.53 N N
7 C9 C10 C C sing 1.53 N N
8 C10 C11 C C sing 1.53 N N
9 C3 C2 C C sing 1.53 N N
10 C2 C1 C C sing 1.51 N N
11 C21 C20 C C sing 1.53 N N
12 C11 C12 C C sing 1.53 N N
13 C1 O1 C O doub 1.21 N N
14 C1 O2 C O sing 1.34 N N
15 C20 C19 C C sing 1.53 N N
16 C12 C13 C C sing 1.53 N N
17 C13 C14 C C sing 1.53 N N
18 C19 C18 C C sing 1.53 N N
19 C17 C18 C C sing 1.53 N N
20 C17 C16 C C sing 1.53 N N
21 C14 C15 C C sing 1.53 N N
22 C16 C15 C C sing 1.53 N N
23 C6 H1 C H sing 1.09 N N
24 C6 H2 C H sing 1.09 N N
25 C4 H3 C H sing 1.09 N N
26 C4 H4 C H sing 1.09 N N
27 C3 H5 C H sing 1.09 N N
28 C2 H6 C H sing 1.09 N N
29 O2 H7 O H sing 0.97 N N
30 C5 H8 C H sing 1.09 N N
31 C5 H9 C H sing 1.09 N N
32 C7 H10 C H sing 1.09 N N
33 C8 H11 C H sing 1.09 N N
34 C9 H12 C H sing 1.09 N N
35 C9 H13 C H sing 1.09 N N
36 C10 H14 C H sing 1.09 N N
37 C10 H15 C H sing 1.09 N N
38 C11 H16 C H sing 1.09 N N
39 C11 H17 C H sing 1.09 N N
40 C12 H18 C H sing 1.09 N N
41 C12 H19 C H sing 1.09 N N
42 C13 H20 C H sing 1.09 N N
43 C13 H21 C H sing 1.09 N N
44 C14 H22 C H sing 1.09 N N
45 C14 H23 C H sing 1.09 N N
46 C15 H24 C H sing 1.09 N N
47 C15 H25 C H sing 1.09 N N
48 C16 H26 C H sing 1.09 N N
49 C16 H27 C H sing 1.09 N N
50 C17 H28 C H sing 1.09 N N
51 C17 H29 C H sing 1.09 N N
52 C18 H30 C H sing 1.09 N N
53 C18 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 C20 H35 C H sing 1.09 N N
58 C21 H36 C H sing 1.09 N N
59 C21 H37 C H sing 1.09 N N
60 C21 H38 C H sing 1.09 N N
61 C3 H39 C H sing 1.09 N N
62 C2 H40 C H sing 1.09 N N
63 C7 H41 C H sing 1.09 N N
64 C8 H42 C H sing 1.09 N N



87K : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
87K 7x50 Open in New Window Bound ligand 1 1