Chemical Components in the PDB

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A1AKG : Summary

Code

A1AKG

One-letter code

X

Molecule name

(3R)-3-(pyridin-4-yl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-(pyridin-4-yl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
OpenEye OEToolkits 2.0.7 (3~{S})-3-pyridin-4-yl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)propanoic acid

Formula

C15 H13 N5 O3

Formal charge

0

Molecular weight

311.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC(NC(=O)c1ncnc2[NH]ccc12)c1ccncc1
SMILES CACTVS 3.385 OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccncc3
SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)C(=O)NC(CC(=O)O)c3ccncc3
Canonical SMILES CACTVS 3.385 OC(=O)C[C@H](NC(=O)c1ncnc2[nH]ccc12)c3ccncc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)C(=O)N[C@@H](CC(=O)O)c3ccncc3

IUPAC InChI

InChI=1S/C15H13N5O3/c21-12(22)7-11(9-1-4-16-5-2-9)20-15(23)13-10-3-6-17-14(10)19-8-18-13/h1-6,8,11H,7H2,(H,20,23)(H,21,22)(H,17,18,19)/t11-/m1/s1

IUPAC InChI key

HCKDZPDKIDVDLJ-LLVKDONJSA-N
A1AKG

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

2024-04-03

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned