Chemical Components in the PDB

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ZZZ : Summary

Code

ZZZ

One-letter code

X

Molecule name

6-FORMYLTETRAHYDROPTERIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (6R)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridine-6-carbaldehyde
OpenEye OEToolkits 1.5.0 (6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridine-6-carbaldehyde

Formula

C7 H9 N5 O2

Formal charge

0

Molecular weight

195.179 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CC1NC=2C(=O)NC(=NC=2NC1)N
SMILES CACTVS 3.341 NC1=NC2=C(N[CH](CN2)C=O)C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 C1C(NC2=C(N1)N=C(NC2=O)N)C=O
Canonical SMILES CACTVS 3.341 NC1=NC2=C(N[C@H](CN2)C=O)C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H](NC2=C(N1)N=C(NC2=O)N)C=O

IUPAC InChI

InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h2-3,10H,1H2,(H4,8,9,11,12,14)/t3-/m1/s1

IUPAC InChI key

LBARDZPDAYELSB-GSVOUGTGSA-N
ZZZ

wwPDB Information

Atom count

23 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-02-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned