Super-ligands of which this compound is a part of.
Known synonyms for this chemical component.
Whether this molecule has been obsoleted and replaced by another molecule
This data item holds the current release status for the component.
The date at which the molecule was last modified
The initial date at which the molecule was first defined
The identifier for the parent component of the nonstandard component.
Flag which indicates whether this molecule has been modified since it's initial definition
A preliminary classification used by PDB.
For standard polymer components, the type of the monomer.
The total number of atoms in the molecule (including and excluding hydrogen atoms)
It is a fixed length (25 character) condensed digital representation of the InChI that is not human-understandable, designed to facilitate search
The IUPAC Inchi string for the molecule (http://www.iupac.org/inchi/)
Representation of the molecule using the smile string notation that may or may not include stereochemistry information.
Formula mass in daltons of the chemical component.
The net integer charge assigned to this component. This is the formal charge assignment normally found in chemical diagrams.
Chemical formula of the molecule listing the number of atoms from each chemical element
The generated IUPAC systematic name
The standard molecule name
For standard polymer components, the one-letter code for the component. For non-standard polymer components, the one-letter code for parent component if this exists, otherwise, the one-letter code should be given as 'X'. Components that derived from multiple parents components are described by a sequence of one-letter-codes
The short 3 letter code of the molecule as referenced in PDB, which uniquely identify each component in PDBeChem
|
Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.
CTN : Summary
Code
|
CTN
|
One-letter code
|
X
|
Molecule name
|
4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE
|
Systematic names
|
|
Formula
|
C9 H13 N3 O5
|
Formal charge
|
0
|
Molecular weight
|
243.217 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C1N=C(N)C=CN1C2OC(C(O)C2O)CO |
SMILES
|
CACTVS |
3.341 |
NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH]2O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O |
Canonical SMILES
|
CACTVS |
3.341 |
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O |
|
IUPAC InChI | InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 |
IUPAC InChI key | UHDGCWIWMRVCDJ-XVFCMESISA-N |
|
wwPDB Information |
Atom count
|
30 (17 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2003-05-20
|
Last modified at
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
OK This website uses cookies. By continuing to browse this site, you are agreeing to the use of our site cookies. To find out more, see our Terms of Use.