Chemical Components in the PDB

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NPR : Summary

Code

NPR

One-letter code

X

Molecule name

2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE

Synonyms

7,8-DIHYDRONEOPTERIN

Systematic names

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

Formula

C9 H13 N5 O4

Formal charge

0

Molecular weight

255.231 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1N=C(NC=2NCC(=NC1=2)C(O)C(O)CO)N
SMILES CACTVS 3.341 NC1=NC(=O)C2=C(NCC(=N2)[CH](O)[CH](O)CO)N1
SMILES OpenEye OEToolkits 1.5.0 C1C(=NC2=C(N1)NC(=NC2=O)N)C(C(CO)O)O
Canonical SMILES CACTVS 3.341 NC1=NC(=O)C2=C(NCC(=N2)[C@H](O)[C@@H](O)CO)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O

IUPAC InChI

InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1

IUPAC InChI key

YQIFAMYNGGOTFB-NJGYIYPDSA-N
NPR

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned