|
1VY : Summary
Code
|
1VY
|
One-letter code
|
X
|
Molecule name
|
1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol
|
Systematic names
|
|
Formula
|
C12 H16 N4 O7
|
Formal charge
|
0
|
Molecular weight
|
328.278 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C1C2=NC(=C(O)N(C2=NC(=O)N1)CC(O)C(O)C(O)CO)C |
SMILES
|
CACTVS |
3.385 |
CC1=C(O)N(C[CH](O)[CH](O)[CH](O)CO)C2=NC(=O)NC(=O)C2=N1 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC1=C(N(C2=NC(=O)NC(=O)C2=N1)CC(C(C(CO)O)O)O)O |
Canonical SMILES
|
CACTVS |
3.385 |
CC1=C(O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)NC(=O)C2=N1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)O |
|
IUPAC InChI | InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20,22H,2-3H2,1H3,(H,15,21,23)/t5-,6+,8-/m0/s1 |
IUPAC InChI key | COXMGTTXHPRZBO-BBVRLYRLSA-N |
|
wwPDB Information |
Atom count
|
39 (23 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2013-06-24
|
Last modified at
|
2013-07-12
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|