Chemical Components in the PDB

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APT : Summary

Code

APT

One-letter code

X

Molecule name

2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PTERIDIN-1-IUM

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium
OpenEye OEToolkits 1.5.0 4-[(2-amino-4-hydroxy-pteridin-1-ium-6-yl)methylamino]benzoic acid

Formula

C14 H13 N6 O3

Formal charge

1

Molecular weight

313.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccc(cc1)NCc2nc3c(nc2)[nH+]c(nc3O)N
SMILES CACTVS 3.341 Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc([nH+]3)N)O
Canonical SMILES CACTVS 3.341 Nc1nc(O)c2nc(CNc3ccc(cc3)C(O)=O)cnc2[nH+]1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)O)NCc2cnc3c(n2)c(nc([nH+]3)N)O

IUPAC InChI

InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p+1

IUPAC InChI key

JOAQINSXLLMRCV-UHFFFAOYSA-O
APT

wwPDB Information

Atom count

36 (23 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

2020-06-17

Status

Released

Obsoleted

Not Assigned