Chemical Components in the PDB

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A1AMI : Summary

Code

A1AMI

One-letter code

X

Molecule name

(4S)-6-{(1S)-1-[(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-2,3-dihydro-4H-1,4lambda~4~-benzoxathiin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-6-{(1S)-1-[(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-methylpropyl}-2,3-dihydro-4H-1,4lambda~4~-benzoxathiin-4-one
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-2-methyl-1-[(4~{S})-4-oxidanylidene-2,3-dihydro-1,4$l^{4}-benzoxathiin-6-yl]propyl]-6,7-dihydro-5~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C18 H22 N4 O2 S

Formal charge

0

Molecular weight

358.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2NCCc21)c1ccc2OCCS(=O)c2c1
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2NCCc12)c3ccc4OCC[S](=O)c4c3
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)CCO2)Nc3c4c(ncn3)NCC4
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2NCCc12)c3ccc4OCC[S@](=O)c4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)[S@@](=O)CCO2)Nc3c4c(ncn3)NCC4

IUPAC InChI

InChI=1S/C18H22N4O2S/c1-11(2)16(22-18-13-5-6-19-17(13)20-10-21-18)12-3-4-14-15(9-12)25(23)8-7-24-14/h3-4,9-11,16H,5-8H2,1-2H3,(H2,19,20,21,22)/t16?,25-/m0/s1

IUPAC InChI key

FJVNBBKEGGOLRS-JIKORUOASA-N
A1AMI

wwPDB Information

Atom count

47 (25 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