![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
DR9 : Summary
Code ![](/pdbe/static/images/help.png)
|
DR9
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
1-CIS-9-OCTADECANOYL-2-CIS-9-HEXADECANOYL PHOSPHATIDYL GLYCEROL
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C40 H75 O10 P
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
746.991 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCC |
SMILES
|
CACTVS |
3.341 |
CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCC |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCC |
Canonical SMILES
|
CACTVS |
3.341 |
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OC[C@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](CO)O)OC(=O)CCCCCCC\C=C/CCCCCC |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QGIXWNRQEFVVRM-CTDKCSBDSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
126 (51 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2005-02-25
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-06-17
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
DR9 : Atoms of Molecule
Total Number of Atoms: 126
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CBX |
C |
CBX |
N |
N |
N |
0 |
-16.498 |
4.291 |
5.015 |
2 |
CBV |
C |
CBV |
N |
N |
N |
0 |
-15.437 |
3.441 |
4.313 |
3 |
CBS |
C |
CBS |
N |
N |
N |
0 |
-15.071 |
4.086 |
2.975 |
4 |
CBH |
C |
CBH |
N |
N |
N |
0 |
-14.01 |
3.237 |
2.272 |
5 |
CAQ |
C |
CAQ |
N |
N |
N |
0 |
-13.645 |
3.882 |
0.934 |
6 |
CAP |
C |
CAP |
N |
N |
N |
0 |
-12.584 |
3.033 |
0.231 |
7 |
CAO |
C |
CAO |
N |
N |
N |
0 |
-12.218 |
3.678 |
-1.107 |
8 |
CAN |
C |
CAN |
N |
N |
N |
0 |
-11.157 |
2.828 |
-1.81 |
9 |
CAM |
C |
CAM |
N |
N |
N |
0 |
-10.797 |
3.464 |
-3.128 |
10 |
CAL |
C |
CAL |
N |
N |
N |
0 |
-9.542 |
3.702 |
-3.419 |
11 |
CAK |
C |
CAK |
N |
N |
N |
0 |
-8.449 |
3.191 |
-2.517 |
12 |
CAJ |
C |
CAJ |
N |
N |
N |
0 |
-7.446 |
2.38 |
-3.34 |
13 |
CAI |
C |
CAI |
N |
N |
N |
0 |
-6.336 |
1.86 |
-2.424 |
14 |
CAH |
C |
CAH |
N |
N |
N |
0 |
-5.334 |
1.049 |
-3.247 |
15 |
CAG |
C |
CAG |
N |
N |
N |
0 |
-4.224 |
0.53 |
-2.331 |
16 |
CAF |
C |
CAF |
N |
N |
N |
0 |
-3.221 |
-0.282 |
-3.154 |
17 |
CAE |
C |
CAE |
N |
N |
N |
0 |
-2.111 |
-0.801 |
-2.238 |
18 |
CAD |
C |
CAD |
N |
N |
N |
0 |
-1.124 |
-1.6 |
-3.048 |
19 |
OAA |
O |
OAA |
N |
N |
N |
0 |
-1.291 |
-1.74 |
-4.237 |
20 |
OAC |
O |
OAC |
N |
N |
N |
0 |
-0.059 |
-2.156 |
-2.45 |
21 |
CAB |
C |
CAB |
N |
N |
N |
0 |
0.893 |
-2.926 |
-3.231 |
22 |
CBE |
C |
CBE |
R |
N |
N |
0 |
2.003 |
-3.446 |
-2.315 |
23 |
CBK |
C |
CBK |
N |
N |
N |
0 |
1.383 |
-4.233 |
-1.159 |
24 |
OBL |
O |
OBL |
N |
N |
N |
0 |
0.424 |
-3.416 |
-0.485 |
25 |
PBM |
P |
PBM |
S |
N |
N |
0 |
-0.184 |
-4.303 |
0.713 |
26 |
OBU |
O |
OBU |
N |
N |
N |
0 |
-0.719 |
-5.569 |
0.165 |
27 |
OBF |
O |
OBF |
N |
N |
N |
0 |
0.975 |
-4.627 |
1.782 |
28 |
OBN |
O |
OBN |
N |
N |
N |
0 |
-1.369 |
-3.487 |
1.436 |
29 |
CBO |
C |
CBO |
N |
N |
N |
0 |
-1.944 |
-4.367 |
2.405 |
30 |
CBP |
C |
CBP |
R |
N |
N |
0 |
-3.083 |
-3.649 |
3.132 |
31 |
OBG |
O |
OBG |
N |
N |
N |
0 |
-2.554 |
-2.554 |
3.882 |
32 |
CBQ |
C |
CBQ |
N |
N |
N |
0 |
-3.778 |
-4.628 |
4.08 |
33 |
OBR |
O |
OBR |
N |
N |
N |
0 |
-4.913 |
-3.992 |
4.673 |
34 |
OBD |
O |
OBD |
N |
N |
N |
0 |
2.758 |
-2.324 |
-1.786 |
35 |
CBC |
C |
CBC |
N |
N |
N |
0 |
4.058 |
-2.472 |
-1.487 |
36 |
OBJ |
O |
OBJ |
N |
N |
N |
0 |
4.6 |
-3.539 |
-1.657 |
37 |
CBB |
C |
CBB |
N |
N |
N |
0 |
4.843 |
-1.308 |
-0.938 |
38 |
CBA |
C |
CBA |
N |
N |
N |
0 |
6.288 |
-1.741 |
-0.684 |
39 |
CAZ |
C |
CAZ |
N |
N |
N |
0 |
7.084 |
-0.559 |
-0.127 |
40 |
CAY |
C |
CAY |
N |
N |
N |
0 |
8.529 |
-0.992 |
0.128 |
41 |
CAX |
C |
CAX |
N |
N |
N |
0 |
9.325 |
0.19 |
0.685 |
42 |
CAW |
C |
CAW |
N |
N |
N |
0 |
10.77 |
-0.243 |
0.939 |
43 |
CAV |
C |
CAV |
N |
N |
N |
0 |
11.566 |
0.939 |
1.496 |
44 |
CAU |
C |
CAU |
N |
N |
N |
0 |
12.99 |
0.512 |
1.747 |
45 |
CAT |
C |
CAT |
N |
N |
N |
0 |
13.98 |
1.209 |
1.246 |
46 |
CAS |
C |
CAS |
N |
N |
N |
0 |
13.707 |
2.525 |
0.567 |
47 |
CAR |
C |
CAR |
N |
N |
N |
0 |
14.576 |
3.615 |
1.198 |
48 |
CBI |
C |
CBI |
N |
N |
N |
0 |
14.299 |
4.952 |
0.508 |
49 |
CBT |
C |
CBT |
N |
N |
N |
0 |
15.168 |
6.042 |
1.139 |
50 |
CBW |
C |
CBW |
N |
N |
N |
0 |
14.891 |
7.379 |
0.449 |
51 |
CBY |
C |
CBY |
N |
N |
N |
0 |
15.76 |
8.468 |
1.08 |
52 |
HBX1 |
H |
1HBX |
N |
N |
N |
0 |
-16.104 |
5.292 |
5.19 |
53 |
HBX2 |
H |
2HBX |
N |
N |
N |
0 |
-17.387 |
4.354 |
4.388 |
54 |
HBX3 |
H |
3HBX |
N |
N |
N |
0 |
-16.758 |
3.831 |
5.969 |
55 |
HBV1 |
H |
1HBV |
N |
N |
N |
0 |
-14.548 |
3.378 |
4.941 |
56 |
HBV2 |
H |
2HBV |
N |
N |
N |
0 |
-15.83 |
2.44 |
4.138 |
57 |
HBS1 |
H |
1HBS |
N |
N |
N |
0 |
-15.96 |
4.15 |
2.347 |
58 |
HBS2 |
H |
2HBS |
N |
N |
N |
0 |
-14.678 |
5.088 |
3.149 |
59 |
HBH1 |
H |
1HBH |
N |
N |
N |
0 |
-13.121 |
3.174 |
2.9 |
60 |
HBH2 |
H |
2HBH |
N |
N |
N |
0 |
-14.403 |
2.236 |
2.097 |
61 |
HAQ1 |
H |
1HAQ |
N |
N |
N |
0 |
-14.534 |
3.945 |
0.306 |
62 |
HAQ2 |
H |
2HAQ |
N |
N |
N |
0 |
-13.251 |
4.883 |
1.108 |
63 |
HAP1 |
H |
1HAP |
N |
N |
N |
0 |
-11.695 |
2.97 |
0.859 |
64 |
HAP2 |
H |
2HAP |
N |
N |
N |
0 |
-12.977 |
2.031 |
0.056 |
65 |
HAO1 |
H |
1HAO |
N |
N |
N |
0 |
-13.107 |
3.741 |
-1.735 |
66 |
HAO2 |
H |
2HAO |
N |
N |
N |
0 |
-11.825 |
4.679 |
-0.933 |
67 |
HAN1 |
H |
1HAN |
N |
N |
N |
0 |
-10.268 |
2.765 |
-1.182 |
68 |
HAN2 |
H |
2HAN |
N |
N |
N |
0 |
-11.55 |
1.827 |
-1.985 |
69 |
HAM |
H |
HAM |
N |
N |
N |
0 |
-11.574 |
3.722 |
-3.833 |
70 |
HAL |
H |
HAL |
N |
N |
N |
0 |
-9.292 |
4.266 |
-4.306 |
71 |
HAK1 |
H |
1HAK |
N |
N |
N |
0 |
-7.939 |
4.034 |
-2.051 |
72 |
HAK2 |
H |
2HAK |
N |
N |
N |
0 |
-8.883 |
2.556 |
-1.744 |
73 |
HAJ1 |
H |
1HAJ |
N |
N |
N |
0 |
-7.957 |
1.537 |
-3.806 |
74 |
HAJ2 |
H |
2HAJ |
N |
N |
N |
0 |
-7.013 |
3.014 |
-4.113 |
75 |
HAI1 |
H |
1HAI |
N |
N |
N |
0 |
-5.826 |
2.703 |
-1.958 |
76 |
HAI2 |
H |
2HAI |
N |
N |
N |
0 |
-6.77 |
1.226 |
-1.651 |
77 |
HAH1 |
H |
1HAH |
N |
N |
N |
0 |
-5.844 |
0.206 |
-3.713 |
78 |
HAH2 |
H |
2HAH |
N |
N |
N |
0 |
-4.9 |
1.684 |
-4.02 |
79 |
HAG1 |
H |
1HAG |
N |
N |
N |
0 |
-3.713 |
1.373 |
-1.865 |
80 |
HAG2 |
H |
2HAG |
N |
N |
N |
0 |
-4.658 |
-0.105 |
-1.558 |
81 |
HAF1 |
H |
1HAF |
N |
N |
N |
0 |
-3.731 |
-1.124 |
-3.62 |
82 |
HAF2 |
H |
2HAF |
N |
N |
N |
0 |
-2.787 |
0.353 |
-3.927 |
83 |
HAE1 |
H |
1HAE |
N |
N |
N |
0 |
-1.601 |
0.042 |
-1.772 |
84 |
HAE2 |
H |
2HAE |
N |
N |
N |
0 |
-2.545 |
-1.435 |
-1.465 |
85 |
HAB1 |
H |
1HAB |
N |
N |
N |
0 |
0.383 |
-3.769 |
-3.697 |
86 |
HAB2 |
H |
2HAB |
N |
N |
N |
0 |
1.327 |
-2.292 |
-4.004 |
87 |
HBE |
H |
HBE |
N |
N |
N |
0 |
2.668 |
-4.096 |
-2.883 |
88 |
HBK1 |
H |
1HBK |
N |
N |
N |
0 |
0.891 |
-5.124 |
-1.549 |
89 |
HBK2 |
H |
2HBK |
N |
N |
N |
0 |
2.166 |
-4.527 |
-0.459 |
90 |
HBF |
H |
HBF |
N |
N |
N |
0 |
1.295 |
-3.777 |
2.113 |
91 |
HBO1 |
H |
1HBO |
N |
N |
N |
0 |
-2.333 |
-5.253 |
1.905 |
92 |
HBO2 |
H |
2HBO |
N |
N |
N |
0 |
-1.181 |
-4.661 |
3.126 |
93 |
HBP |
H |
HBP |
N |
N |
N |
0 |
-3.802 |
-3.276 |
2.403 |
94 |
HBG |
H |
HBG |
N |
N |
N |
0 |
-1.924 |
-2.926 |
4.514 |
95 |
HBQ1 |
H |
1HBQ |
N |
N |
N |
0 |
-4.104 |
-5.505 |
3.522 |
96 |
HBQ2 |
H |
2HBQ |
N |
N |
N |
0 |
-3.083 |
-4.932 |
4.863 |
97 |
HBR |
H |
HBR |
N |
N |
N |
0 |
-5.322 |
-4.641 |
5.261 |
98 |
HBB1 |
H |
1HBB |
N |
N |
N |
0 |
4.83 |
-0.49 |
-1.658 |
99 |
HBB2 |
H |
2HBB |
N |
N |
N |
0 |
4.393 |
-0.975 |
-0.002 |
100 |
HBA1 |
H |
1HBA |
N |
N |
N |
0 |
6.3 |
-2.559 |
0.036 |
101 |
HBA2 |
H |
2HBA |
N |
N |
N |
0 |
6.737 |
-2.073 |
-1.619 |
102 |
HAZ1 |
H |
1HAZ |
N |
N |
N |
0 |
7.071 |
0.259 |
-0.847 |
103 |
HAZ2 |
H |
2HAZ |
N |
N |
N |
0 |
6.634 |
-0.227 |
0.809 |
104 |
HAY1 |
H |
1HAY |
N |
N |
N |
0 |
8.542 |
-1.81 |
0.848 |
105 |
HAY2 |
H |
2HAY |
N |
N |
N |
0 |
8.979 |
-1.325 |
-0.808 |
106 |
HAX1 |
H |
1HAX |
N |
N |
N |
0 |
9.312 |
1.008 |
-0.035 |
107 |
HAX2 |
H |
2HAX |
N |
N |
N |
0 |
8.875 |
0.522 |
1.62 |
108 |
HAW1 |
H |
1HAW |
N |
N |
N |
0 |
10.783 |
-1.062 |
1.659 |
109 |
HAW2 |
H |
2HAW |
N |
N |
N |
0 |
11.22 |
-0.576 |
0.003 |
110 |
HAV1 |
H |
1HAV |
N |
N |
N |
0 |
11.554 |
1.757 |
0.776 |
111 |
HAV2 |
H |
2HAV |
N |
N |
N |
0 |
11.117 |
1.271 |
2.432 |
112 |
HAU |
H |
HAU |
N |
N |
N |
0 |
13.194 |
-0.368 |
2.339 |
113 |
HAT |
H |
HAT |
N |
N |
N |
0 |
14.992 |
0.839 |
1.321 |
114 |
HAS1 |
H |
1HAS |
N |
N |
N |
0 |
13.942 |
2.442 |
-0.495 |
115 |
HAS2 |
H |
2HAS |
N |
N |
N |
0 |
12.655 |
2.785 |
0.686 |
116 |
HAR1 |
H |
1HAR |
N |
N |
N |
0 |
14.341 |
3.698 |
2.259 |
117 |
HAR2 |
H |
2HAR |
N |
N |
N |
0 |
15.628 |
3.356 |
1.078 |
118 |
HBI1 |
H |
1HBI |
N |
N |
N |
0 |
14.534 |
4.869 |
-0.553 |
119 |
HBI2 |
H |
2HBI |
N |
N |
N |
0 |
13.247 |
5.212 |
0.627 |
120 |
HBT1 |
H |
1HBT |
N |
N |
N |
0 |
14.932 |
6.125 |
2.2 |
121 |
HBT2 |
H |
2HBT |
N |
N |
N |
0 |
16.22 |
5.782 |
1.019 |
122 |
HBW1 |
H |
1HBW |
N |
N |
N |
0 |
15.126 |
7.296 |
-0.612 |
123 |
HBW2 |
H |
2HBW |
N |
N |
N |
0 |
13.839 |
7.638 |
0.568 |
124 |
HBY1 |
H |
1HBY |
N |
N |
N |
0 |
15.524 |
8.552 |
2.141 |
125 |
HBY2 |
H |
2HBY |
N |
N |
N |
0 |
16.811 |
8.209 |
0.96 |
126 |
HBY3 |
H |
3HBY |
N |
N |
N |
0 |
15.562 |
9.421 |
0.588 |
DR9 : Chemical Bonds
Total Number of Bonds: 125
DR9 : Used in PDB Entries
Total Number of PDB Entries: 3
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
DR9 |
1ymt ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725352875878) |
Bound ligand
|
1 |
1 |
DR9 |
7kc4 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725352875878) |
Bound ligand
|
3 |
1 |
DR9 |
7z0s ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725352875878) |
Bound ligand
|
1 |
1 |
|