Chemical Components in the PDB

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HBI : Summary

Code

HBI

One-letter code

X

Molecule name

7,8-DIHYDROBIOPTERIN

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(3H)-one
OpenEye OEToolkits 1.5.0 2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydro-3H-pteridin-4-one

Formula

C9 H13 N5 O3

Formal charge

0

Molecular weight

239.231 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=NC=2NCC(=NC1=2)C(O)C(O)C)N
SMILES CACTVS 3.341 C[CH](O)[CH](O)C1=NC2=C(NC1)N=C(N)NC2=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O
Canonical SMILES CACTVS 3.341 C[C@H](O)[C@H](O)C1=NC2=C(NC1)N=C(N)NC2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)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/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1

IUPAC InChI key

FEMXZDUTFRTWPE-DZSWIPIPSA-N
HBI

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

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned