Chemical Components in the PDB

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OYV : Summary

Code

OYV

One-letter code

X

Molecule name

1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol

Systematic names

ProgramVersionName
ACDLabs 12.01 1,2-dideoxy-1-{2,6-dioxo-5-[(1E)-3-oxobut-1-en-1-yl]-1,2,3,6-tetrahydropyrimidin-4-yl}-D-ribo-hexitol
OpenEye OEToolkits 2.0.7 5-[(~{E})-3-oxidanylidenebut-1-enyl]-6-[(3~{S},4~{S},5~{R})-3,4,5,6-tetrakis(oxidanyl)hexyl]-1~{H}-pyrimidine-2,4-dione

Formula

C14 H20 N2 O7

Formal charge

0

Molecular weight

328.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)([C@H]=[C@H]C=1C(=O)NC(NC=1CCC(C(C(O)CO)O)O)=O)C
SMILES CACTVS 3.385 CC(=O)C=CC1=C(CC[CH](O)[CH](O)[CH](O)CO)NC(=O)NC1=O
SMILES OpenEye OEToolkits 2.0.7 CC(=O)C=CC1=C(NC(=O)NC1=O)CCC(C(C(CO)O)O)O
Canonical SMILES CACTVS 3.385 CC(=O)/C=C/C1=C(CC[C@H](O)[C@H](O)[C@H](O)CO)NC(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)/C=C/C1=C(NC(=O)NC1=O)CC[C@@H]([C@@H]([C@@H](CO)O)O)O

IUPAC InChI

InChI=1S/C14H20N2O7/c1-7(18)2-3-8-9(15-14(23)16-13(8)22)4-5-10(19)12(21)11(20)6-17/h2-3,10-12,17,19-21H,4-6H2,1H3,(H2,15,16,22,23)/b3-2+/t10-,11+,12-/m0/s1

IUPAC InChI key

YIGUGMFHMVTCHU-VUGGRDAHSA-N
OYV

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-19

Last modified at

2020-02-14

Status

Released

Obsoleted

Not Assigned