Chemical Components in the PDB

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BHS : Summary

Code

BHS

One-letter code

X

Molecule name

6S-5,6,7,8-TETRAHYDROBIOPTERIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (6R)-2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one
OpenEye OEToolkits 1.5.0 (6R)-2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one

Formula

C9 H15 N5 O3

Formal charge

0

Molecular weight

241.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C=2NC(CNC=2N=C(N1)N)C(O)C(O)C
SMILES CACTVS 3.341 C[CH](O)[CH](O)[CH]1CNC2=C(N1)C(=O)NC(=N2)N
SMILES OpenEye OEToolkits 1.5.0 CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O
Canonical SMILES CACTVS 3.341 C[C@@H](O)[C@@H](O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]([C@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O

IUPAC InChI

InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4-,6-/m1/s1

IUPAC InChI key

FNKQXYHWGSIFBK-ZMIZWQJLSA-N
BHS

wwPDB Information

Atom count

32 (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