Chemical Components in the PDB

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A1AK0 : Summary

Code

A1AK0

One-letter code

X

Molecule name

N-[(1R)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-1-(4-methoxyphenyl)-2-(1H-tetrazol-5-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-(1~{H}-1,2,3,4-tetrazol-5-yl)ethyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Formula

C17 H16 N8 O2

Formal charge

0

Molecular weight

364.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1ccc(cc1)C(NC(=O)c1ncnc2[NH]ccc21)Cc1nnn[NH]1
SMILES CACTVS 3.385 COc1ccc(cc1)[CH](Cc2[nH]nnn2)NC(=O)c3ncnc4[nH]ccc34
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C(Cc2[nH]nnn2)NC(=O)c3c4cc[nH]c4ncn3
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C@@H](Cc2[nH]nnn2)NC(=O)c3ncnc4[nH]ccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)[C@@H](Cc2[nH]nnn2)NC(=O)c3c4cc[nH]c4ncn3

IUPAC InChI

InChI=1S/C17H16N8O2/c1-27-11-4-2-10(3-5-11)13(8-14-22-24-25-23-14)21-17(26)15-12-6-7-18-16(12)20-9-19-15/h2-7,9,13H,8H2,1H3,(H,21,26)(H,18,19,20)(H,22,23,24,25)/t13-/m1/s1

IUPAC InChI key

DMABAHOUGOIDPW-CYBMUJFWSA-N
A1AK0

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-05

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned