Chemical Components in the PDB

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A1AL4 : Summary

Code

A1AL4

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C18 H18 N8 O2

Formal charge

0

Molecular weight

378.388 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1ccc(cc1)C(NC(=O)c1ncnc2[NH]ccc21)C(C)c1nnn[NH]1
SMILES CACTVS 3.385 COc1ccc(cc1)[CH](NC(=O)c2ncnc3[nH]ccc23)[CH](C)c4[nH]nnn4
SMILES OpenEye OEToolkits 2.0.7 CC(c1[nH]nnn1)C(c2ccc(cc2)OC)NC(=O)c3c4cc[nH]c4ncn3
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C@H](NC(=O)c2ncnc3[nH]ccc23)[C@H](C)c4[nH]nnn4
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1[nH]nnn1)[C@H](c2ccc(cc2)OC)NC(=O)c3c4cc[nH]c4ncn3

IUPAC InChI

InChI=1S/C18H18N8O2/c1-10(16-23-25-26-24-16)14(11-3-5-12(28-2)6-4-11)22-18(27)15-13-7-8-19-17(13)21-9-20-15/h3-10,14H,1-2H3,(H,22,27)(H,19,20,21)(H,23,24,25,26)/t10-,14-/m0/s1

IUPAC InChI key

FNXGHSXJKMURIQ-HZMBPMFUSA-N
A1AL4

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-11

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned