Chemical Components in the PDB

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A1AMG : Summary

Code

A1AMG

One-letter code

X

Molecule name

N-cyclopropyl-4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-cyclopropyl-4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
OpenEye OEToolkits 2.0.7 4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-~{N}-cyclopropyl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carboxamide

Formula

C23 H27 N5 O3 S

Formal charge

0

Molecular weight

453.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2[NH]cc(C(=O)NC3CC3)c21)c1ccc2CCCS(=O)(=O)c2c1
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]cc(C(=O)NC3CC3)c12)c4ccc5CCC[S](=O)(=O)c5c4
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(c[nH]c4ncn3)C(=O)NC5CC5
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]cc(C(=O)NC3CC3)c12)c4ccc5CCC[S](=O)(=O)c5c4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(c[nH]c4ncn3)C(=O)NC5CC5

IUPAC InChI

InChI=1S/C23H27N5O3S/c1-13(2)20(15-6-5-14-4-3-9-32(30,31)18(14)10-15)28-22-19-17(23(29)27-16-7-8-16)11-24-21(19)25-12-26-22/h5-6,10-13,16,20H,3-4,7-9H2,1-2H3,(H,27,29)(H2,24,25,26,28)/t20-/m0/s1

IUPAC InChI key

FGTMEWMCYMGHFR-FQEVSTJZSA-N
A1AMG

wwPDB Information

Atom count

59 (32 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