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0JO : Summary
Code
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0JO
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One-letter code
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X
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Molecule name
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2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
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Systematic names
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Formula
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C11 H13 N2 O7 P
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Formal charge
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0
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Molecular weight
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316.204 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)C |
SMILES
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CACTVS |
3.370 |
Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(=C)C(=O)O)O |
Canonical SMILES
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CACTVS |
3.370 |
Cc1ncc(CO[P](O)(O)=O)c(C=NC(=C)C(O)=O)c1O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(=C)C(=O)O)O |
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IUPAC InChI | InChI=1S/C11H13N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,14H,2,5H2,1H3,(H,15,16)(H2,17,18,19)/b13-4+ |
IUPAC InChI key | BHIGINKEEFZJGX-YIXHJXPBSA-N |
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wwPDB Information |
Atom count
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34 (21 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2012-01-24
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Last modified at
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2012-04-20
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Status
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Released
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Obsoleted
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Not Assigned
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0JO : Atoms of Molecule
Total Number of Atoms: 34
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O |
O |
O |
N |
N |
N |
0 |
2.273 |
-2.447 |
-1.248 |
2 |
C |
C |
C |
N |
N |
N |
0 |
3.194 |
-2.585 |
-0.468 |
3 |
OXT |
O |
OXT |
N |
N |
N |
0 |
3.902 |
-3.73 |
-0.456 |
4 |
CA |
C |
CA |
N |
N |
N |
0 |
3.54 |
-1.493 |
0.466 |
5 |
CB |
C |
CB |
N |
N |
N |
0 |
4.497 |
-1.679 |
1.393 |
6 |
N |
N |
N |
N |
N |
N |
0 |
2.887 |
-0.293 |
0.387 |
7 |
C4A |
C |
C4A |
N |
N |
N |
0 |
1.587 |
-0.262 |
0.315 |
8 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
0.891 |
1.02 |
0.114 |
9 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
1.61 |
2.222 |
-0.007 |
10 |
O3 |
O |
O3 |
N |
N |
N |
0 |
2.966 |
2.226 |
0.057 |
11 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
0.909 |
3.405 |
-0.195 |
12 |
C2A |
C |
C2A |
N |
N |
N |
0 |
1.662 |
4.703 |
-0.328 |
13 |
N1 |
N |
N1 |
N |
Y |
N |
0 |
-0.407 |
3.406 |
-0.26 |
14 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-1.117 |
2.3 |
-0.15 |
15 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-0.507 |
1.077 |
0.034 |
16 |
C5A |
C |
C5A |
N |
N |
N |
0 |
-1.331 |
-0.179 |
0.152 |
17 |
OP4 |
O |
OP4 |
N |
N |
N |
0 |
-2.718 |
0.149 |
0.037 |
18 |
P |
P |
P |
N |
N |
N |
0 |
-3.889 |
-0.953 |
0.117 |
19 |
OP3 |
O |
OP3 |
N |
N |
N |
0 |
-3.759 |
-1.721 |
1.376 |
20 |
OP1 |
O |
OP1 |
N |
N |
N |
0 |
-5.321 |
-0.218 |
0.081 |
21 |
OP2 |
O |
OP2 |
N |
N |
N |
0 |
-3.769 |
-1.956 |
-1.138 |
22 |
H1 |
H |
H1 |
N |
N |
N |
0 |
3.641 |
-4.414 |
-1.088 |
23 |
H2 |
H |
H2 |
N |
N |
N |
0 |
4.75 |
-0.881 |
2.076 |
24 |
H3 |
H |
H3 |
N |
N |
N |
0 |
5.012 |
-2.626 |
1.456 |
25 |
H4 |
H |
H4 |
N |
N |
N |
0 |
1.02 |
-1.176 |
0.402 |
26 |
H5 |
H |
H5 |
N |
N |
N |
0 |
3.401 |
2.114 |
-0.799 |
27 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.893 |
4.884 |
-1.378 |
28 |
H7 |
H |
H7 |
N |
N |
N |
0 |
1.049 |
5.519 |
0.055 |
29 |
H8 |
H |
H8 |
N |
N |
N |
0 |
2.589 |
4.646 |
0.243 |
30 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-2.194 |
2.352 |
-0.209 |
31 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-1.055 |
-0.871 |
-0.644 |
32 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.147 |
-0.645 |
1.119 |
33 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-6.074 |
-0.823 |
0.126 |
34 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.845 |
-1.52 |
-1.998 |
0JO : Chemical Bonds
Total Number of Bonds: 34
0JO : Used in PDB Entries
Total Number of PDB Entries: 38
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