Chemical Components in the PDB

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BIO : Summary

Code

BIO

One-letter code

X

Molecule name

BIOPTERIN

Systematic names

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

Formula

C9 H11 N5 O3

Formal charge

0

Molecular weight

237.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2nc(cnc2N=C(N1)N)C(O)C(O)C
SMILES CACTVS 3.341 C[CH](O)[CH](O)c1cnc2N=C(N)NC(=O)c2n1
SMILES OpenEye OEToolkits 1.5.0 CC(C(c1cnc2c(n1)C(=O)NC(=N2)N)O)O
Canonical SMILES CACTVS 3.341 C[C@@H](O)[C@@H](O)c1cnc2N=C(N)NC(=O)c2n1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]([C@H](c1cnc2c(n1)C(=O)NC(=N2)N)O)O

IUPAC InChI

InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1

IUPAC InChI key

LHQIJBMDNUYRAM-AWFVSMACSA-N
BIO

wwPDB Information

Atom count

28 (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