Chemical Components in the PDB

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HJL : Summary

Code

HJL

One-letter code

X

Molecule name

[(2~{R},3~{S},4~{S})-5-[[2,5-bis(azanyl)-6-oxidanylidene-1~{H}-pyrimidin-4-yl]amino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{S})-5-[[2,5-bis(azanyl)-4-oxidanylidene-1~{H}-pyrimidin-6-yl]amino]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate

Formula

C9 H18 N5 O8 P

Formal charge

0

Molecular weight

355.242 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC1=NC(=O)C(=C(NC[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)N1)N
SMILES OpenEye OEToolkits 2.0.7 C(C(C(C(COP(=O)(O)O)O)O)O)NC1=C(C(=O)N=C(N1)N)N
Canonical SMILES CACTVS 3.385 NC1=NC(=O)C(=C(NC[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)N1)N
Canonical SMILES OpenEye OEToolkits 2.0.7 C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(=O)N=C(N1)N)N

IUPAC InChI

InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/t3-,4+,6-/m0/s1

IUPAC InChI key

ACIVVGBVOVHFPQ-RPDRRWSUSA-N
HJL

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-14

Last modified at

2021-07-09

Status

Released

Obsoleted

Not Assigned