Chemical Components in the PDB

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14V : Summary

Code

14V

One-letter code

X

Molecule name

3,5-dioxoicosanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3,5-dioxoicosanoic acid
OpenEye OEToolkits 1.7.2 3,5-bis(oxidanylidene)icosanoic acid

Formula

C20 H36 O4

Formal charge

0

Molecular weight

340.497 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CC(=O)CC(=O)O)CCCCCCCCCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCCCCCCCC(=O)CC(=O)CC(O)=O
SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCCCCCCCCC(=O)CC(=O)CC(=O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCC(=O)CC(=O)CC(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCCCCCCCCC(=O)CC(=O)CC(=O)O

IUPAC InChI

InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)16-19(22)17-20(23)24/h2-17H2,1H3,(H,23,24)

IUPAC InChI key

DAKTXSDZCYKITO-UHFFFAOYSA-N
14V

wwPDB Information

Atom count

60 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-28

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned



14V : Atoms of Molecule

Total Number of Atoms: 60
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N N N 0 13.593 0.104 0.0
2 OAB O OAB N N N 0 -9.491 1.646 -0.0050
3 OAC O OAC N N N 0 -7.346 1.002 -0.0030
4 OAD O OAD N N N 0 -5.12 0.76 -0.0020
5 CAE C CAE N N N 0 -9.943 0.526 -0.0020
6 CAF C CAF N N N 0 12.28 0.89 -0.0020
7 CAG C CAG N N N 0 11.101 -0.086 0.0
8 CAH C CAH N N N 0 9.789 0.701 -0.0020
9 CAI C CAI N N N 0 8.61 -0.275 0.0010
10 CAJ C CAJ N N N 0 7.298 0.511 -0.0010
11 CAK C CAK N N N 0 6.119 -0.464 0.0010
12 CAL C CAL N N N 0 4.806 0.322 -0.0010
13 CAM C CAM N N N 0 3.627 -0.653 0.0020
14 CAN C CAN N N N 0 2.315 0.133 0.0
15 CAO C CAO N N N 0 1.136 -0.843 0.0020
16 CAP C CAP N N N 0 -0.176 -0.057 0.0
17 CAQ C CAQ N N N 0 -1.355 -1.032 0.0030
18 CAR C CAR N N N 0 -2.668 -0.246 0.0010
19 CAS C CAS N N N 0 -9.015 -0.661 0.0020
20 CAT C CAT N N N 0 -3.846 -1.221 0.0030
21 CAU C CAU N N N 0 -6.456 -1.179 0.0030
22 CAV C CAV N N N 0 -7.586 -0.182 0.0010
23 CAW C CAW N N N 0 -5.139 -0.447 0.0010
24 HAA H HAA N N N 0 13.64 -0.521 0.891
25 HAAA H HAAA N N N 0 13.64 -0.526 -0.888
26 HAAB H HAAB N N N 0 14.432 0.799 -0.0020
27 O4 O O4 N N Y 0 -11.272 0.338 -0.0010
28 HAF H HAF N N N 0 12.232 1.52 0.886
29 HAFA H HAFA N N N 0 12.232 1.515 -0.894
30 HAG H HAG N N N 0 11.149 -0.715 -0.888
31 HAGA H HAGA N N N 0 11.149 -0.711 0.892
32 HAH H HAH N N N 0 9.741 1.331 0.886
33 HAHA H HAHA N N N 0 9.741 1.326 -0.894
34 HAI H HAI N N N 0 8.658 -0.905 -0.887
35 HAIA H HAIA N N N 0 8.658 -0.9 0.892
36 HAJ H HAJ N N N 0 7.25 1.141 0.887
37 HAJA H HAJA N N N 0 7.25 1.136 -0.893
38 HAK H HAK N N N 0 6.166 -1.094 -0.887
39 HAKA H HAKA N N N 0 6.166 -1.089 0.893
40 HAL H HAL N N N 0 4.759 0.952 0.887
41 HALA H HALA N N N 0 4.759 0.947 -0.893
42 HAM H HAM N N N 0 3.675 -1.283 -0.886
43 HAMA H HAMA N N N 0 3.675 -1.278 0.894
44 HAN H HAN N N N 0 2.267 0.763 0.888
45 HANA H HANA N N N 0 2.267 0.758 -0.892
46 HAO H HAO N N N 0 1.184 -1.473 -0.886
47 HAOA H HAOA N N N 0 1.184 -1.468 0.894
48 HAP H HAP N N N 0 -0.224 0.573 0.888
49 HAPA H HAPA N N N 0 -0.224 0.568 -0.892
50 HAQ H HAQ N N N 0 -1.308 -1.662 -0.885
51 HAQA H HAQA N N N 0 -1.308 -1.657 0.895
52 HAR H HAR N N N 0 -2.715 0.384 0.889
53 HARA H HARA N N N 0 -2.715 0.379 -0.891
54 HAS H HAS N N N 0 -9.196 -1.262 0.893
55 HASA H HASA N N N 0 -9.196 -1.267 -0.886
56 HAT H HAT N N N 0 -3.799 -1.851 -0.885
57 HATA H HATA N N N 0 -3.799 -1.846 0.895
58 HAU H HAU N N N 0 -6.524 -1.803 0.895
59 HAUA H HAUA N N N 0 -6.524 -1.808 -0.885
60 H36 H H36 N N Y 0 -11.827 1.13 -0.0030



14V : Chemical Bonds

Total Number of Bonds: 59
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA CAF C C sing 1.53 N N
2 CAA HAA C H sing 1.09 N N
3 CAA HAAA C H sing 1.09 N N
4 CAA HAAB C H sing 1.09 N N
5 OAC CAV O C doub 1.21 N N
6 CAE OAB C O doub 1.21 N N
7 CAE O4 C O sing 1.34 N N
8 CAF CAG C C sing 1.53 N N
9 CAF HAF C H sing 1.09 N N
10 CAF HAFA C H sing 1.09 N N
11 CAG CAH C C sing 1.53 N N
12 CAG HAG C H sing 1.09 N N
13 CAG HAGA C H sing 1.09 N N
14 CAH CAI C C sing 1.53 N N
15 CAH HAH C H sing 1.09 N N
16 CAH HAHA C H sing 1.09 N N
17 CAI HAI C H sing 1.09 N N
18 CAI HAIA C H sing 1.09 N N
19 CAJ CAI C C sing 1.53 N N
20 CAJ CAK C C sing 1.53 N N
21 CAJ HAJ C H sing 1.09 N N
22 CAJ HAJA C H sing 1.09 N N
23 CAK HAK C H sing 1.09 N N
24 CAK HAKA C H sing 1.09 N N
25 CAL CAK C C sing 1.53 N N
26 CAL CAM C C sing 1.53 N N
27 CAL HAL C H sing 1.09 N N
28 CAL HALA C H sing 1.09 N N
29 CAM CAN C C sing 1.53 N N
30 CAM HAM C H sing 1.09 N N
31 CAM HAMA C H sing 1.09 N N
32 CAN CAO C C sing 1.53 N N
33 CAN HAN C H sing 1.09 N N
34 CAN HANA C H sing 1.09 N N
35 CAO CAP C C sing 1.53 N N
36 CAO HAO C H sing 1.09 N N
37 CAO HAOA C H sing 1.09 N N
38 CAP CAQ C C sing 1.53 N N
39 CAP HAP C H sing 1.09 N N
40 CAP HAPA C H sing 1.09 N N
41 CAQ CAR C C sing 1.53 N N
42 CAQ HAQ C H sing 1.09 N N
43 CAQ HAQA C H sing 1.09 N N
44 CAR HAR C H sing 1.09 N N
45 CAR HARA C H sing 1.09 N N
46 CAS CAE C C sing 1.51 N N
47 CAS HAS C H sing 1.09 N N
48 CAS HASA C H sing 1.09 N N
49 CAT CAR C C sing 1.53 N N
50 CAT CAW C C sing 1.51 N N
51 CAT HAT C H sing 1.09 N N
52 CAT HATA C H sing 1.09 N N
53 CAU CAW C C sing 1.51 N N
54 CAU HAU C H sing 1.09 N N
55 CAU HAUA C H sing 1.09 N N
56 CAV CAS C C sing 1.51 N N
57 CAV CAU C C sing 1.51 N N
58 CAW OAD C O doub 1.21 N N
59 O4 H36 O H sing 0.97 N N



14V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
14V 4jaq Open in New Window Bound ligand 2 1