Chemical Components in the PDB

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A1AKV : Summary

Code

A1AKV

One-letter code

X

Molecule name

3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-L-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-cyclopropyl-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-L-alanine
OpenEye OEToolkits 2.0.7 (2~{S})-3-cyclopropyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propanoic acid

Formula

C12 H14 N4 O2

Formal charge

0

Molecular weight

246.265 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(CC1CC1)Nc1ncnc2[NH]ccc21
SMILES CACTVS 3.385 OC(=O)[CH](CC1CC1)Nc2ncnc3[nH]ccc23
SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)NC(CC3CC3)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H](CC1CC1)Nc2ncnc3[nH]ccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N[C@@H](CC3CC3)C(=O)O

IUPAC InChI

InChI=1S/C12H14N4O2/c17-12(18)9(5-7-1-2-7)16-11-8-3-4-13-10(8)14-6-15-11/h3-4,6-7,9H,1-2,5H2,(H,17,18)(H2,13,14,15,16)

IUPAC InChI key

HLKVRUDJSKGFAD-UHFFFAOYSA-N
A1AKV

wwPDB Information

Atom count

32 (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