Chemical Components in the PDB

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14U : Summary

Code

14U

One-letter code

X

Molecule name

(2S)-2-methyl-3-oxooctadecanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-methyl-3-oxooctadecanoic acid
OpenEye OEToolkits 1.7.2 2-methyl-3-oxidanylidene-octadecanoic acid

Formula

C19 H36 O3

Formal charge

0

Molecular weight

312.487 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(CCCCCCCCCCCCCCC)C(C(=O)O)C
SMILES CACTVS 3.370 CCCCCCCCCCCCCCCC(=O)[CH](C)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCCCCCCCCC(=O)C(C)C(=O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCC(=O)[C@H](C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCCCCCCCCC(=O)C(C)C(=O)O

IUPAC InChI

InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19(21)22/h17H,3-16H2,1-2H3,(H,21,22)/t17-/m0/s1

IUPAC InChI key

CTAVBSJDGRRDNY-KRWDZBQOSA-N
14U

wwPDB Information

Atom count

58 (22 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



14U : Atoms of Molecule

Total Number of Atoms: 58
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 12.486 0.159 -0.152
2 CAB C CAB N N N 0 -7.985 1.557 0.976
3 CAE C CAE N N N 0 -8.63 -0.46 -0.313
4 CAF C CAF N N N 0 11.208 -0.595 0.22
5 CAG C CAG N N N 0 9.989 0.244 -0.168
6 CAH C CAH N N N 0 8.711 -0.51 0.204
7 CAI C CAI N N N 0 7.492 0.33 -0.184
8 CAJ C CAJ N N N 0 6.214 -0.424 0.188
9 CAK C CAK N N N 0 4.995 0.415 -0.2
10 CAL C CAL N N N 0 3.717 -0.339 0.172
11 CAM C CAM N N N 0 2.498 0.501 -0.216
12 CAN C CAN N N N 0 1.22 -0.254 0.156
13 CAO C CAO N N N 0 0.0010 0.586 -0.232
14 CAP C CAP N N N 0 -1.277 -0.168 0.14
15 CAQ C CAQ N N N 0 -2.496 0.671 -0.248
16 CAR C CAR N N N 0 -3.774 -0.083 0.124
17 CAS C CAS N N N 0 -4.993 0.757 -0.264
18 CAT C CAT N N N 0 -6.252 0.014 0.103
19 CAU C CAU S N N 0 -7.598 0.629 -0.177
20 H36 H H36 N N Y 0 -10.536 -0.878 -0.644
21 HAA H HAA N N N 0 12.515 1.11 0.38
22 HAAA H HAAA N N N 0 13.354 -0.439 0.124
23 HAAB H HAAB N N N 0 12.499 0.344 -1.227
24 HAB H HAB N N N 0 -8.032 0.985 1.903
25 HABA H HABA N N N 0 -7.238 2.346 1.074
26 HABB H HABB N N N 0 -8.959 2.003 0.773
27 HAF H HAF N N N 0 11.179 -1.546 -0.312
28 HAFA H HAFA N N N 0 11.195 -0.78 1.294
29 HAG H HAG N N N 0 10.018 1.195 0.364
30 HAGA H HAGA N N N 0 10.002 0.429 -1.242
31 HAH H HAH N N N 0 8.682 -1.46 -0.328
32 HAHA H HAHA N N N 0 8.698 -0.694 1.278
33 HAI H HAI N N N 0 7.521 1.281 0.348
34 HAIA H HAIA N N N 0 7.505 0.514 -1.258
35 HAJ H HAJ N N N 0 6.185 -1.375 -0.344
36 HAJA H HAJA N N N 0 6.201 -0.609 1.262
37 HAK H HAK N N N 0 5.024 1.366 0.332
38 HAKA H HAKA N N N 0 5.009 0.6 -1.274
39 HAL H HAL N N N 0 3.688 -1.29 -0.36
40 HALA H HALA N N N 0 3.704 -0.524 1.246
41 HAM H HAM N N N 0 2.527 1.451 0.316
42 HAMA H HAMA N N N 0 2.511 0.685 -1.29
43 HAN H HAN N N N 0 1.191 -1.204 -0.376
44 HANA H HANA N N N 0 1.207 -0.438 1.23
45 HAO H HAO N N N 0 0.031 1.537 0.3
46 HAOA H HAOA N N N 0 0.014 0.77 -1.306
47 HAP H HAP N N N 0 -1.306 -1.119 -0.392
48 HAPA H HAPA N N N 0 -1.29 -0.353 1.214
49 HAQ H HAQ N N N 0 -2.467 1.622 0.284
50 HAQA H HAQA N N N 0 -2.482 0.856 -1.322
51 HAR H HAR N N N 0 -3.803 -1.033 -0.408
52 HARA H HARA N N N 0 -3.787 -0.267 1.199
53 HAS H HAS N N N 0 -4.964 1.707 0.269
54 HASA H HASA N N N 0 -4.979 0.941 -1.338
55 HAU H HAU N N N 0 -7.55 1.202 -1.104
56 O3 O O3 N N Y 0 -9.91 -0.145 -0.565
57 OAC O OAC N N N 0 -8.306 -1.618 -0.194
58 OAD O OAD N N N 0 -6.181 -1.074 0.621



14U : Chemical Bonds

Total Number of Bonds: 57
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 CAB HAB C H sing 1.09 N N
6 CAB HABA C H sing 1.09 N N
7 CAB HABB C H sing 1.09 N N
8 OAC CAE O C doub 1.21 N N
9 OAD CAT O C doub 1.21 N N
10 CAE O3 C O sing 1.34 N N
11 CAF CAG C C sing 1.53 N N
12 CAF HAF C H sing 1.09 N N
13 CAF HAFA C H sing 1.09 N N
14 CAG CAH C C sing 1.53 N N
15 CAG HAG C H sing 1.09 N N
16 CAG HAGA C H sing 1.09 N N
17 CAH CAI C C sing 1.53 N N
18 CAH HAH C H sing 1.09 N N
19 CAH HAHA C H sing 1.09 N N
20 CAI CAJ C C sing 1.53 N N
21 CAI HAI C H sing 1.09 N N
22 CAI HAIA C H sing 1.09 N N
23 CAJ HAJ C H sing 1.09 N N
24 CAJ HAJA C H sing 1.09 N N
25 CAK CAJ C C sing 1.53 N N
26 CAK CAL C C sing 1.53 N N
27 CAK HAK C H sing 1.09 N N
28 CAK HAKA C H sing 1.09 N N
29 CAL HAL C H sing 1.09 N N
30 CAL HALA C H sing 1.09 N N
31 CAM CAL C C sing 1.53 N N
32 CAM CAN C C sing 1.53 N N
33 CAM HAM C H sing 1.09 N N
34 CAM HAMA C H sing 1.09 N N
35 CAN CAO C C sing 1.53 N N
36 CAN HAN C H sing 1.09 N N
37 CAN HANA C H sing 1.09 N N
38 CAO CAP C C sing 1.53 N N
39 CAO HAO C H sing 1.09 N N
40 CAO HAOA C H sing 1.09 N N
41 CAP CAQ C C sing 1.53 N N
42 CAP HAP C H sing 1.09 N N
43 CAP HAPA C H sing 1.09 N N
44 CAQ CAR C C sing 1.53 N N
45 CAQ HAQ C H sing 1.09 N N
46 CAQ HAQA C H sing 1.09 N N
47 CAR CAS C C sing 1.53 N N
48 CAR HAR C H sing 1.09 N N
49 CAR HARA C H sing 1.09 N N
50 CAS CAT C C sing 1.51 N N
51 CAS HAS C H sing 1.09 N N
52 CAS HASA C H sing 1.09 N N
53 CAT CAU C C sing 1.51 N N
54 CAU CAB C C sing 1.53 N N
55 CAU CAE C C sing 1.51 N N
56 CAU HAU C H sing 1.09 N N
57 O3 H36 O H sing 0.97 N N



14U : Used in PDB Entries

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