Chemical Components in the PDB

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A1ALS : Summary

Code

A1ALS

One-letter code

X

Molecule name

N-[(1S)-1-(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1S)-1-(3,4-dihydro-2H-1lambda~4~-thiophen-5-yl)-2-methylpropyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-thiophen-5-yl)-2-methyl-propyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C14 H20 N4 S

Formal charge

0

Molecular weight

276.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2[NH]ccc12)C=1CCCS=1
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]ccc12)C3=[SH]CCC3
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(C1=SCCC1)Nc2c3cc[nH]c3ncn2
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]ccc12)C3=[SH]CCC3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](C1=SCCC1)Nc2c3cc[nH]c3ncn2

IUPAC InChI

InChI=1S/C14H20N4S/c1-9(2)12(11-4-3-7-19-11)18-14-10-5-6-15-13(10)16-8-17-14/h5-6,8-9,12,19H,3-4,7H2,1-2H3,(H2,15,16,17,18)/t12-/m0/s1

IUPAC InChI key

CSWDEIWTSLDYRE-LBPRGKRZSA-N
A1ALS

wwPDB Information

Atom count

39 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-09

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned