Chemical Components in the PDB

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4AB : Summary

Code

4AB

One-letter code

X

Molecule name

2,4-DIAMINO-6-[2,3-DIHYDROXY-PROP-3-YL]-5,6,7,8-TETRAHYDROPTERIDINE

Synonyms

4-AMINO 5,6,7,8-TETRAHYDROBIOPTERIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2S)-1-[(6R)-2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol
OpenEye OEToolkits 1.5.0 (1R,2S)-1-[(6R)-2,4-diamino-5,6,7,8-tetrahydropteridin-6-yl]propane-1,2-diol

Formula

C9 H16 N6 O2

Formal charge

0

Molecular weight

240.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c(nc1c(NC(CN1)C(O)C(O)C)c2N)N
SMILES CACTVS 3.341 C[CH](O)[CH](O)[CH]1CNc2nc(N)nc(N)c2N1
SMILES OpenEye OEToolkits 1.5.0 CC(C(C1CNc2c(c(nc(n2)N)N)N1)O)O
Canonical SMILES CACTVS 3.341 C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)nc(N)c2N1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]([C@@H]([C@H]1CNc2c(c(nc(n2)N)N)N1)O)O

IUPAC InChI

InChI=1S/C9H16N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h3-4,6,13,16-17H,2H2,1H3,(H5,10,11,12,14,15)/t3-,4+,6-/m0/s1

IUPAC InChI key

NDSDGUULXHNXGA-RPDRRWSUSA-N
4AB

wwPDB Information

Atom count

33 (17 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