Chemical Components in the PDB

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A1AKU : Summary

Code

A1AKU

One-letter code

X

Molecule name

(4S)-4-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-proline

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-4-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-proline
OpenEye OEToolkits 2.0.7 (2~{R},4~{R})-4-oxidanyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid

Formula

C11 H12 N4 O3

Formal charge

0

Molecular weight

248.238 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1CC(O)CN1c1ncnc2[NH]ccc12
SMILES CACTVS 3.385 O[CH]1C[CH](N(C1)c2ncnc3[nH]ccc23)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CC(CC3C(=O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H]1C[C@@H](N(C1)c2ncnc3[nH]ccc23)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3C[C@@H](C[C@@H]3C(=O)O)O

IUPAC InChI

InChI=1S/C11H12N4O3/c16-6-3-8(11(17)18)15(4-6)10-7-1-2-12-9(7)13-5-14-10/h1-2,5-6,8,16H,3-4H2,(H,17,18)(H,12,13,14)/t6-,8-/m0/s1

IUPAC InChI key

NYPLSKIXLZGUBU-XPUUQOCRSA-N
A1AKU

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-04

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned