Chemical Components in the PDB

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A1AJL : Summary

Code

A1AJL

One-letter code

X

Molecule name

(3R)-3-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyrrolidine-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyrrolidine-3-carboxylic acid
OpenEye OEToolkits 2.0.7 (3~{R})-3-methoxy-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonyl)pyrrolidine-3-carboxylic acid

Formula

C13 H14 N4 O4

Formal charge

0

Molecular weight

290.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COC1(CCN(C1)C(=O)c1ncnc2[NH]ccc21)C(=O)O
SMILES CACTVS 3.385 CO[C]1(CCN(C1)C(=O)c2ncnc3[nH]ccc23)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 COC1(CCN(C1)C(=O)c2c3cc[nH]c3ncn2)C(=O)O
Canonical SMILES CACTVS 3.385 CO[C@@]1(CCN(C1)C(=O)c2ncnc3[nH]ccc23)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CO[C@@]1(CCN(C1)C(=O)c2c3cc[nH]c3ncn2)C(=O)O

IUPAC InChI

InChI=1S/C13H14N4O4/c1-21-13(12(19)20)3-5-17(6-13)11(18)9-8-2-4-14-10(8)16-7-15-9/h2,4,7H,3,5-6H2,1H3,(H,19,20)(H,14,15,16)/t13-/m1/s1

IUPAC InChI key

YEFYXGDSKBIWST-CYBMUJFWSA-N
A1AJL

wwPDB Information

Atom count

35 (21 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