Chemical Components in the PDB

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H2B : Summary

Code

H2B

One-letter code

X

Molecule name

2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDIN-4-ONE

Synonyms

QUINONOID 7,8-TETRAHYDROBIOPTERIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(6H)-one
OpenEye OEToolkits 1.5.0 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-6H-pteridin-4-one

Formula

C9 H13 N5 O3

Formal charge

0

Molecular weight

239.231 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(N=C2NCC(N=C12)C(O)C(O)C)N
SMILES CACTVS 3.341 C[CH](O)[CH](O)[CH]1CNC2=NC(=NC(=O)C2=N1)N
SMILES OpenEye OEToolkits 1.5.0 CC(C(C1CNC2=NC(=NC(=O)C2=N1)N)O)O
Canonical SMILES CACTVS 3.341 C[C@H](O)[C@H](O)[C@H]1CNC2=NC(=NC(=O)C2=N1)N
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]([C@@H]([C@H]1CNC2=NC(=NC(=O)C2=N1)N)O)O

IUPAC InChI

InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1

IUPAC InChI key

ZHQJVZLJDXWFFX-RPDRRWSUSA-N
H2B

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-12-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned