Chemical Components in the PDB

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MPU : Summary

Code

MPU

One-letter code

X

Molecule name

D-MONAPTERIN

Synonyms

2-AMINO-6-((1S,2S)-1,2,3-TRIHYDROXYPROPYL)PTERIDIN-4(3H)-ONE

Systematic names

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

Formula

C9 H11 N5 O4

Formal charge

0

Molecular weight

253.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c2nc(cnc2N=C(N1)N)C(O)C(O)CO
SMILES CACTVS 3.341 NC1=Nc2ncc(nc2C(=O)N1)[CH](O)[CH](O)CO
SMILES OpenEye OEToolkits 1.5.0 c1c(nc2c(n1)N=C(NC2=O)N)C(C(CO)O)O
Canonical SMILES CACTVS 3.341 NC1=Nc2ncc(nc2C(=O)N1)[C@H](O)[C@@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(nc2c(n1)N=C(NC2=O)N)[C@@H]([C@H](CO)O)O

IUPAC InChI

InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m0/s1

IUPAC InChI key

BMQYVXCPAOLZOK-NJGYIYPDSA-N
MPU

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-20

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned