Chemical Components in the PDB

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BQL : Summary

Code

BQL

One-letter code

X

Molecule name

[(2~{S})-2-azanyl-3-oxidanylidene-propyl] [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(2~{S})-2-azanyl-3-oxidanylidene-propyl] [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Formula

C12 H18 N3 O10 P

Formal charge

0

Molecular weight

395.259 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O)C=O
SMILES OpenEye OEToolkits 2.0.6 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OCC(C=O)N)O)O
Canonical SMILES CACTVS 3.385 N[C@@H](CO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O)C=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OC[C@@H](C=O)N)O)O

IUPAC InChI

InChI=1S/C12H18N3O10P/c13-6(3-16)4-23-26(21,22)24-5-7-9(18)10(19)11(25-7)15-2-1-8(17)14-12(15)20/h1-3,6-7,9-11,18-19H,4-5,13H2,(H,21,22)(H,14,17,20)/t6-,7-,9-,10-,11-/m1/s1

IUPAC InChI key

DGKQNNIXYUXPCL-JBSYKWBFSA-N
BQL

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-04

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned