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137 : Summary
Code ![](/pdbe/static/images/help.png)
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137
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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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1-(O-CARBOXY-PHENYLAMINO)-1-DEOXY-D-RIBULOSE-5-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 N O9 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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351.246 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=P(O)(O)OCC(O)C(O)C(O)CNc1ccccc1C(=O)O |
SMILES
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CACTVS |
3.341 |
O[CH](CNc1ccccc1C(O)=O)[CH](O)[CH](O)CO[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)C(=O)O)NCC(C(C(COP(=O)(O)O)O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
O[C@H](CNc1ccccc1C(O)=O)[C@H](O)[C@H](O)CO[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(c(c1)C(=O)O)NC[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10-,11+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AULMJMUNCOBRHC-MXWKQRLJSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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41 (23 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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2001-06-14
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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137 : Atoms of Molecule
Total Number of Atoms: 41
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
P |
P |
P |
N |
N |
N |
0 |
-5.878 |
0.132 |
0.032 |
2 |
O1P |
O |
O1P |
N |
N |
N |
0 |
-5.802 |
1.265 |
0.982 |
3 |
O2P |
O |
O2P |
N |
N |
N |
0 |
-6.056 |
0.698 |
-1.465 |
4 |
O3P |
O |
O3P |
N |
N |
N |
0 |
-7.135 |
-0.8 |
0.407 |
5 |
O5' |
O |
O5' |
N |
N |
N |
0 |
-4.523 |
-0.734 |
0.12 |
6 |
C5' |
C |
C5' |
N |
N |
N |
0 |
-3.44 |
0.17 |
-0.106 |
7 |
C4' |
C |
C4' |
R |
N |
N |
0 |
-2.115 |
-0.593 |
-0.035 |
8 |
O4' |
O |
O4' |
N |
N |
N |
0 |
-2.051 |
-1.535 |
-1.107 |
9 |
C3' |
C |
C3' |
S |
N |
N |
0 |
-0.951 |
0.394 |
-0.152 |
10 |
O3' |
O |
O3' |
N |
N |
N |
0 |
-1.016 |
1.336 |
0.92 |
11 |
C2' |
C |
C2' |
R |
N |
N |
0 |
0.373 |
-0.369 |
-0.082 |
12 |
O2' |
O |
O2' |
N |
N |
N |
0 |
0.408 |
-1.153 |
1.113 |
13 |
C1' |
C |
C1' |
N |
N |
N |
0 |
1.535 |
0.626 |
-0.074 |
14 |
NH |
N |
NH |
N |
N |
N |
0 |
2.804 |
-0.105 |
-0.126 |
15 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
5.223 |
-0.105 |
-0.053 |
16 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
4.005 |
0.59 |
-0.129 |
17 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
4.009 |
1.978 |
-0.202 |
18 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
5.205 |
2.666 |
-0.205 |
19 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
6.409 |
1.983 |
-0.135 |
20 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
6.426 |
0.608 |
-0.063 |
21 |
C7 |
C |
C7 |
N |
N |
N |
0 |
5.233 |
-1.575 |
0.025 |
22 |
O71 |
O |
O71 |
N |
N |
N |
0 |
6.396 |
-2.233 |
0.204 |
23 |
O72 |
O |
O72 |
N |
N |
N |
0 |
4.194 |
-2.196 |
-0.074 |
24 |
HOP2 |
H |
2HOP |
N |
N |
N |
0 |
-6.101 |
-0.07 |
-2.05 |
25 |
HOP3 |
H |
3HOP |
N |
N |
N |
0 |
-7.924 |
-0.244 |
0.342 |
26 |
H5'1 |
H |
1H5' |
N |
N |
N |
0 |
-3.451 |
0.949 |
0.657 |
27 |
H5'2 |
H |
2H5' |
N |
N |
N |
0 |
-3.545 |
0.625 |
-1.091 |
28 |
H4' |
H |
H4' |
N |
N |
N |
0 |
-2.05 |
-1.12 |
0.917 |
29 |
HO'4 |
H |
4HO' |
N |
N |
N |
0 |
-2.112 |
-1.029 |
-1.928 |
30 |
H3' |
H |
H3' |
N |
N |
N |
0 |
-1.017 |
0.921 |
-1.104 |
31 |
HO'3 |
H |
3HO' |
N |
N |
N |
0 |
-0.955 |
0.83 |
1.741 |
32 |
H2' |
H |
H2' |
N |
N |
N |
0 |
0.461 |
-1.025 |
-0.948 |
33 |
HO'2 |
H |
2HO' |
N |
N |
N |
0 |
0.327 |
-0.536 |
1.854 |
34 |
H1'1 |
H |
1H1' |
N |
N |
N |
0 |
1.457 |
1.282 |
-0.94 |
35 |
H1'2 |
H |
2H1' |
N |
N |
N |
0 |
1.497 |
1.222 |
0.838 |
36 |
HNH |
H |
HNH |
N |
N |
N |
0 |
2.804 |
-1.074 |
-0.159 |
37 |
H3 |
H |
H3 |
N |
N |
N |
0 |
3.076 |
2.518 |
-0.256 |
38 |
H4 |
H |
H4 |
N |
N |
N |
0 |
5.203 |
3.745 |
-0.261 |
39 |
H5 |
H |
H5 |
N |
N |
N |
0 |
7.339 |
2.532 |
-0.139 |
40 |
H6 |
H |
H6 |
N |
N |
N |
0 |
7.367 |
0.081 |
-0.01 |
41 |
HO7 |
H |
HO7 |
N |
N |
N |
0 |
6.403 |
-3.198 |
0.256 |
137 : Chemical Bonds
Total Number of Bonds: 41
137 : Used in PDB Entries
Total Number of PDB Entries: 7
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