![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
BQL : Summary
Code ![](/pdbe/static/images/help.png)
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BQL
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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[(2~{S})-2-azanyl-3-oxidanylidene-propyl] [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C12 H18 N3 O10 P
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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395.259 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
N[CH](CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)C=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OCC(C=O)N)O)O |
Canonical SMILES
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CACTVS |
3.385 |
N[C@@H](CO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O)C=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OC[C@@H](C=O)N)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H18N3O10P/c13-6(3-16)4-23-26(21,22)24-5-7-9(18)10(19)11(25-7)15-2-1-8(17)14-12(15)20/h1-3,6-7,9-11,18-19H,4-5,13H2,(H,21,22)(H,14,17,20)/t6-,7-,9-,10-,11-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | DGKQNNIXYUXPCL-JBSYKWBFSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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44 (26 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2019-03-04
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Last modified at ![](/pdbe/static/images/help.png)
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2019-03-15
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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BQL : Atoms of Molecule
Total Number of Atoms: 44
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
N |
N |
N1 |
N |
N |
N |
0 |
-5.219 |
2.275 |
-1.112 |
2 |
CA |
C |
C1 |
S |
N |
N |
0 |
-5.83 |
0.947 |
-0.973 |
3 |
C |
C |
C2 |
N |
N |
N |
0 |
-7.291 |
1.099 |
-0.635 |
4 |
O |
O |
O1 |
N |
N |
N |
0 |
-7.773 |
2.201 |
-0.522 |
5 |
CB |
C |
C3 |
N |
N |
N |
0 |
-5.126 |
0.176 |
0.146 |
6 |
C1' |
C |
C4 |
R |
N |
N |
0 |
2.866 |
-0.627 |
-0.877 |
7 |
C2 |
C |
C5 |
N |
N |
N |
0 |
3.318 |
1.185 |
0.679 |
8 |
C2' |
C |
C6 |
R |
N |
N |
0 |
3.268 |
-1.787 |
0.07 |
9 |
C3 |
C |
C7 |
R |
N |
N |
0 |
0.908 |
-1.817 |
-0.54 |
10 |
C3' |
C |
C8 |
S |
N |
N |
0 |
2.043 |
-2.728 |
-0.032 |
11 |
C4 |
C |
C9 |
N |
N |
N |
0 |
4.84 |
2.895 |
0.212 |
12 |
C5 |
C |
C10 |
N |
N |
N |
0 |
5.116 |
2.293 |
-1.039 |
13 |
C5' |
C |
C11 |
N |
N |
N |
0 |
-0.251 |
-1.824 |
0.459 |
14 |
C6 |
C |
C12 |
N |
N |
N |
0 |
4.469 |
1.156 |
-1.378 |
15 |
N1 |
N |
N2 |
N |
N |
N |
0 |
3.567 |
0.605 |
-0.51 |
16 |
N3 |
N |
N3 |
N |
N |
N |
0 |
3.944 |
2.32 |
1.04 |
17 |
O1 |
O |
O2 |
N |
N |
N |
0 |
2.296 |
-3.78 |
-0.965 |
18 |
O2 |
O |
O3 |
N |
N |
N |
0 |
2.513 |
0.678 |
1.436 |
19 |
O3 |
O |
O4 |
N |
N |
N |
0 |
4.451 |
-2.438 |
-0.396 |
20 |
O4 |
O |
O5 |
N |
N |
N |
0 |
5.407 |
3.922 |
0.537 |
21 |
OP2 |
O |
O9 |
N |
N |
N |
0 |
-3.294 |
-2.18 |
1.074 |
22 |
O4' |
O |
O6 |
N |
N |
N |
0 |
1.446 |
-0.489 |
-0.656 |
23 |
O5' |
O |
O7 |
N |
N |
N |
0 |
-1.34 |
-1.066 |
-0.071 |
24 |
OP1 |
O |
O8 |
N |
N |
N |
0 |
-2.466 |
-0.008 |
2.056 |
25 |
OP3 |
O |
O10 |
N |
N |
N |
0 |
-3.768 |
-0.07 |
-0.227 |
26 |
P |
P |
P1 |
N |
N |
N |
0 |
-2.73 |
-0.86 |
0.716 |
27 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-5.623 |
2.78 |
-1.887 |
28 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-5.299 |
2.802 |
-0.255 |
29 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-5.729 |
0.4 |
-1.91 |
30 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-7.907 |
0.223 |
-0.494 |
31 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-5.15 |
0.764 |
1.063 |
32 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-5.635 |
-0.773 |
0.31 |
33 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.069 |
-0.891 |
-1.915 |
34 |
H9 |
H |
H9 |
N |
N |
N |
0 |
3.399 |
-1.428 |
1.091 |
35 |
H10 |
H |
H10 |
N |
N |
N |
0 |
0.561 |
-2.166 |
-1.513 |
36 |
H11 |
H |
H11 |
N |
N |
N |
0 |
1.794 |
-3.137 |
0.947 |
37 |
H12 |
H |
H12 |
N |
N |
N |
0 |
5.83 |
2.738 |
-1.716 |
38 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-0.574 |
-2.85 |
0.635 |
39 |
H14 |
H |
H14 |
N |
N |
N |
0 |
0.077 |
-1.38 |
1.399 |
40 |
H15 |
H |
H15 |
N |
N |
N |
0 |
4.667 |
0.683 |
-2.328 |
41 |
H16 |
H |
H16 |
N |
N |
N |
0 |
3.749 |
2.728 |
1.898 |
42 |
H17 |
H |
H17 |
N |
N |
N |
0 |
3.039 |
-4.349 |
-0.724 |
43 |
H18 |
H |
H18 |
N |
N |
N |
0 |
4.743 |
-3.171 |
0.164 |
44 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-2.095 |
0.871 |
1.897 |
BQL : Chemical Bonds
Total Number of Bonds: 45
BQL : Used in PDB Entries
Total Number of PDB Entries: 0
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
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