Chemical Components in the PDB

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INI : Summary

Code

INI

One-letter code

X

Molecule name

5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-deoxy-1-[(5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-D-ribitol
OpenEye OEToolkits 1.5.0 5-nitro-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione

Formula

C9 H14 N4 O8

Formal charge

0

Molecular weight

306.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(NCC(O)C(O)C(O)CO)=C(C(=O)N1)[N+]([O-])=O
SMILES CACTVS 3.341 OC[CH](O)[CH](O)[CH](O)CNC1=C(C(=O)NC(=O)N1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(C(CO)O)O)O)NC1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 OC[C@@H](O)[C@@H](O)[C@@H](O)CNC1=C(C(=O)NC(=O)N1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1

IUPAC InChI key

KSKGHNZSCSCHEQ-RPDRRWSUSA-N
INI

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned