Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

AP4 : Summary

Code

AP4

One-letter code

X

Molecule name

7-AMINO-3,3A,4,5-TETRAHYDRO-8H-2-OXA-5,6,8,9B-TETRAAZA-CYCLOPENTA[A]NAPHTHALENE-1,9-DIONE

Synonyms

5,6-CYCLIC-TETRAHYDROPTERIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (6aR)-3-amino-5,6,6a,7-tetrahydro[1,3]oxazolo[3,4-f]pteridine-1,9(2H)-dione
OpenEye OEToolkits 1.5.0 (6aR)-3-amino-5,6,6a,7-tetrahydro-2H-[1,3]oxazolo[3,4-f]pteridine-1,9-dione

Formula

C8 H9 N5 O3

Formal charge

0

Molecular weight

223.189 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C3=C(N=C(N)N1)NCC2N3C(=O)OC2
SMILES CACTVS 3.341 NC1=NC2=C(N3[CH](CN2)COC3=O)C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 C1C2COC(=O)N2C3=C(N1)N=C(NC3=O)N
Canonical SMILES CACTVS 3.341 NC1=NC2=C(N3[C@H](CN2)COC3=O)C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]2COC(=O)N2C3=C(N1)N=C(NC3=O)N

IUPAC InChI

InChI=1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/t3-/m1/s1

IUPAC InChI key

XAZOBOCYEGBXHD-GSVOUGTGSA-N
AP4

wwPDB Information

Atom count

25 (16 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

2021-03-13

Status

Released

Obsoleted

Not Assigned