|
IC : Summary
Code
|
IC
|
One-letter code
|
C
|
Molecule name
|
ISOCYTIDINE-5'-MONOPHOSPHATE
|
Systematic names
|
|
Formula
|
C9 H14 N3 O8 P
|
Formal charge
|
0
|
Molecular weight
|
323.197 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C1N=C(N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O)N |
SMILES
|
CACTVS |
3.341 |
NC1=NC(=O)C=CN1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1=CN(C(=NC1=O)N)C2C(C(C(O2)COP(=O)(O)O)O)O |
Canonical SMILES
|
CACTVS |
3.341 |
NC1=NC(=O)C=CN1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1=CN(C(=NC1=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O |
|
IUPAC InChI | InChI=1S/C9H14N3O8P/c10-9-11-5(13)1-2-12(9)8-7(15)6(14)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,14-15H,3H2,(H2,10,11,13)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 |
IUPAC InChI key | ONSQLDCEJIIUJS-XVFCMESISA-N |
|
wwPDB Information |
Atom count
|
35 (21 without Hydrogen)
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Polymer type
|
Ribonucleotide
|
Type description
|
RNA LINKING
|
Type code
|
ATOMN
|
Is modified
|
Yes
|
Standard parent
|
C
|
Defined at
|
2000-11-07
|
Last modified at
|
2011-06-04
|
Status
|
Released
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Obsoleted
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Not Assigned
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|
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IC : Atoms of Molecule
Total Number of Atoms: 35
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 |
0.932 |
-0.079 |
-4.192 |
2 |
OP1 |
O |
O1P |
N |
N |
N |
0 |
1.62 |
1.199 |
-3.904 |
3 |
OP2 |
O |
O2P |
N |
N |
N |
0 |
1.974 |
-1.112 |
-4.855 |
4 |
OP3 |
O |
O3P |
N |
N |
Y |
0 |
-0.284 |
0.183 |
-5.212 |
5 |
O5' |
O |
O5* |
N |
N |
N |
0 |
0.359 |
-0.7 |
-2.821 |
6 |
O3' |
O |
O3* |
N |
N |
N |
0 |
-3.437 |
0.488 |
-0.64 |
7 |
C1' |
C |
C1* |
R |
N |
N |
0 |
-0.755 |
-0.488 |
1.279 |
8 |
C2' |
C |
C2* |
R |
N |
N |
0 |
-1.815 |
0.63 |
1.185 |
9 |
C3' |
C |
C3* |
S |
N |
N |
0 |
-2.071 |
0.776 |
-0.332 |
10 |
C4' |
C |
C4* |
R |
N |
N |
0 |
-1.138 |
-0.274 |
-0.974 |
11 |
C5' |
C |
C5* |
N |
N |
N |
0 |
-0.554 |
0.256 |
-2.284 |
12 |
O4' |
O |
O4* |
N |
N |
N |
0 |
-0.089 |
-0.478 |
-0.002 |
13 |
O2' |
O |
O2* |
N |
N |
N |
0 |
-3.015 |
0.25 |
1.861 |
14 |
N2 |
N |
N2 |
N |
N |
N |
0 |
-1.169 |
-1.386 |
3.857 |
15 |
C4 |
C |
C4 |
N |
N |
N |
0 |
1.916 |
0.303 |
4.38 |
16 |
N3 |
N |
N3 |
N |
N |
N |
0 |
0.802 |
-0.409 |
4.594 |
17 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-0.038 |
-0.654 |
3.609 |
18 |
O4 |
O |
O4 |
N |
N |
N |
0 |
2.69 |
0.525 |
5.299 |
19 |
N1 |
N |
N1 |
N |
N |
N |
0 |
0.199 |
-0.198 |
2.352 |
20 |
C6 |
C |
C6 |
N |
N |
N |
0 |
1.317 |
0.537 |
2.084 |
21 |
C5 |
C |
C5 |
N |
N |
N |
0 |
2.191 |
0.799 |
3.08 |
22 |
HOP2 |
H |
2HOP |
N |
N |
N |
0 |
2.293 |
-0.702 |
-5.671 |
23 |
HOP3 |
H |
3HOP |
N |
N |
N |
0 |
-0.704 |
-0.673 |
-5.373 |
24 |
HO3' |
H |
H3T |
N |
N |
Y |
0 |
-3.97 |
1.173 |
-0.216 |
25 |
H1' |
H |
H1* |
N |
N |
N |
0 |
-1.234 |
-1.452 |
1.45 |
26 |
H2' |
H |
H2* |
N |
N |
N |
0 |
-1.424 |
1.561 |
1.597 |
27 |
H3' |
H |
H3* |
N |
N |
N |
0 |
-1.808 |
1.778 |
-0.671 |
28 |
H4' |
H |
H4* |
N |
N |
N |
0 |
-1.678 |
-1.204 |
-1.149 |
29 |
H5' |
H |
1H5* |
N |
N |
N |
0 |
-1.36 |
0.429 |
-2.997 |
30 |
H5'' |
H |
2H5* |
N |
N |
N |
0 |
-0.03 |
1.193 |
-2.095 |
31 |
HO2' |
H |
2HO* |
N |
N |
N |
0 |
-3.655 |
0.96 |
1.715 |
32 |
H21 |
H |
1H2 |
N |
N |
N |
0 |
-1.264 |
-1.863 |
4.696 |
33 |
H22 |
H |
2H2 |
N |
N |
N |
0 |
-1.877 |
-1.424 |
3.194 |
34 |
H6 |
H |
H6 |
N |
N |
N |
0 |
1.503 |
0.903 |
1.085 |
35 |
H5 |
H |
H5 |
N |
N |
N |
0 |
3.084 |
1.375 |
2.889 |
IC : Chemical Bonds
Total Number of Bonds: 36
IC : Used in PDB Entries
Total Number of PDB Entries: 3
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
IC |
1g3a |
Polymer component
|
2 |
1 |
IC |
2o81 |
Polymer component
|
2 |
1 |
IC |
2o83 |
Polymer component
|
2 |
1 |
|