Chemical Components in the PDB

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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

ProgramVersionName
ACDLabs 12.01 1-deoxy-1-(7-hydroxy-6-methyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl)-D-ribitol
OpenEye OEToolkits 1.7.6 6-methyl-7-oxidanyl-8-[(2S,3S,4R)-2,3,4,5-tetrakis(oxidanyl)pentyl]pteridine-2,4-dione

Formula

C12 H16 N4 O7

Formal charge

0

Molecular weight

328.278 Da

SMILES

TypeProgramVersionDescriptor
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
1VY

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