Chemical Components in the PDB

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Y4I : Summary

Code

Y4I

One-letter code

X

Molecule name

1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},6~{S})-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-(hydroxymethyl)morpholin-4-yl]-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},6~{S})-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-(hydroxymethyl)morpholin-4-yl]-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione

Formula

C19 H26 N5 O10 P S

Formal charge

0

Molecular weight

547.476 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=S)N3C[CH](CO)O[CH](C3)N4C=CC(=O)NC4=O)O2)C(=O)NC1=O
SMILES OpenEye OEToolkits 2.0.7 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(N3CC(OC(C3)N4C=CC(=O)NC4=O)CO)O)O
Canonical SMILES CACTVS 3.385 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(=S)N3C[C@@H](CO)O[C@H](C3)N4C=CC(=O)NC4=O)O2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=S)(N3C[C@H](O[C@H](C3)N4C=CC(=O)NC4=O)CO)O)O

IUPAC InChI

InChI=1S/C19H26N5O10PS/c1-10-5-24(19(30)21-17(10)28)15-4-12(26)13(34-15)9-32-35(31,36)22-6-11(8-25)33-16(7-22)23-3-2-14(27)20-18(23)29/h2-3,5,11-13,15-16,25-26H,4,6-9H2,1H3,(H,31,36)(H,20,27,29)(H,21,28,30)/t11-,12-,13+,15+,16+,35-/m0/s1

IUPAC InChI key

JMOYBKKBBMXKAB-OTRGKRLXSA-N
Y4I

wwPDB Information

Atom count

62 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-11-20

Last modified at

2023-12-01

Status

Released

Obsoleted

Not Assigned