Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1ANX : Summary

Code

A1ANX

One-letter code

X

Molecule name

7-[(1R)-2-methyl-1-{[(6M)-6-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 7-[(1R)-2-methyl-1-{[(6M)-6-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-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~{H}-pyrazol-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C22 H24 N6 O2 S

Formal charge

0

Molecular weight

436.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2[NH]c(cc21)c1c[NH]nc1)c1ccc2CCCS(=O)(=O)c2c1
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3c[nH]nc3)c4ccc5CCC[S](=O)(=O)c5c4
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5c[nH]nc5
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3c[nH]nc3)c4ccc5CCC[S](=O)(=O)c5c4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5c[nH]nc5

IUPAC InChI

InChI=1S/C22H24N6O2S/c1-13(2)20(15-6-5-14-4-3-7-31(29,30)19(14)8-15)28-22-17-9-18(16-10-25-26-11-16)27-21(17)23-12-24-22/h5-6,8-13,20H,3-4,7H2,1-2H3,(H,25,26)(H2,23,24,27,28)/t20-/m1/s1

IUPAC InChI key

DUDLAUWJUXWZDU-HXUWFJFHSA-N
A1ANX

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-17

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned