Chemical Components in the PDB

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A1AMP : Summary

Code

A1AMP

One-letter code

X

Molecule name

4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazin-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazin-7-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits 2.0.7 4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-1$l^{6},2-benzothiazin-7-yl]-2-methyl-propyl]amino]-~{N}-ethyl-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxamide

Formula

C21 H26 N6 O3 S

Formal charge

0

Molecular weight

442.535 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCNS(=O)(=O)c2c1)C(C)C
SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4CCN[S](=O)(=O)c4c3)c2c1
SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)S(=O)(=O)NCC4)C(C)C
Canonical SMILES CACTVS 3.385 CCNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCN[S](=O)(=O)c4c3)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1cc2c([nH]1)ncnc2N[C@H](c3ccc4c(c3)S(=O)(=O)NCC4)C(C)C

IUPAC InChI

InChI=1S/C21H26N6O3S/c1-4-22-21(28)16-10-15-19(26-16)23-11-24-20(15)27-18(12(2)3)14-6-5-13-7-8-25-31(29,30)17(13)9-14/h5-6,9-12,18,25H,4,7-8H2,1-3H3,(H,22,28)(H2,23,24,26,27)/t18-/m0/s1

IUPAC InChI key

YEZOZCAEAOEUES-SFHVURJKSA-N
A1AMP

wwPDB Information

Atom count

57 (31 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