Chemical Components in the PDB

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A1AMS : Summary

Code

A1AMS

One-letter code

X

Molecule name

7-[(1R)-1-({(6M)-6-[(4R)-imidazo[1,5-a]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 7-[(1R)-1-({(6M)-6-[(4R)-imidazo[1,5-a]pyridin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
OpenEye OEToolkits 2.0.7 ~{N}-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]-6-imidazo[1,5-a]pyridin-6-yl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C26 H26 N6 O2 S

Formal charge

0

Molecular weight

486.589 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2[NH]c(cc21)c1ccc2cncn2c1)c1ccc2CCCS(=O)(=O)c2c1
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccc4cncn4c3)c5ccc6CCC[S](=O)(=O)c6c5
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc6cncn6c5
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccc4cncn4c3)c5ccc6CCC[S](=O)(=O)c6c5
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccc6cncn6c5

IUPAC InChI

InChI=1S/C26H26N6O2S/c1-16(2)24(18-6-5-17-4-3-9-35(33,34)23(17)10-18)31-26-21-11-22(30-25(21)28-14-29-26)19-7-8-20-12-27-15-32(20)13-19/h5-8,10-16,24H,3-4,9H2,1-2H3,(H2,28,29,30,31)/t24-/m0/s1

IUPAC InChI key

SFTQLUJYJDDIEI-DEOSSOPVSA-N
A1AMS

wwPDB Information

Atom count

61 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-15

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned