Chemical Components in the PDB

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A1AIP : Summary

Code

A1AIP

One-letter code

X

Molecule name

7-[(1S)-1-{[(6P)-6-(1,3-dimethyl-1H-pyrazol-4-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-[(1S)-1-{[(6P)-6-(1,3-dimethyl-1H-pyrazol-4-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-(1,3-dimethylpyrazol-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C24 H28 N6 O2 S

Formal charge

0

Molecular weight

464.583 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1cc(c(C)n1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cn(C)nc3C)c4ccc5CCC[S](=O)(=O)c5c4
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cn(n1)C)c2cc3c([nH]2)ncnc3NC(c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cn(C)nc3C)c4ccc5CCC[S](=O)(=O)c5c4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cn(n1)C)c2cc3c([nH]2)ncnc3N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C

IUPAC InChI

InChI=1S/C24H28N6O2S/c1-14(2)22(17-8-7-16-6-5-9-33(31,32)21(16)10-17)28-24-18-11-20(27-23(18)25-13-26-24)19-12-30(4)29-15(19)3/h7-8,10-14,22H,5-6,9H2,1-4H3,(H2,25,26,27,28)/t22-/m0/s1

IUPAC InChI key

VILWAZRPFRUPAE-QFIPXVFZSA-N
A1AIP

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-03-21

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned