Chemical Components in the PDB

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A1ANW : Summary

Code

A1ANW

One-letter code

X

Molecule name

7-[(1R)-1-{[(6M)-6-(2,5-dihydrofuran-3-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-(2,5-dihydrofuran-3-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-(2,5-dihydrofuran-3-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C23 H26 N4 O3 S

Formal charge

0

Molecular weight

438.543 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2[NH]c(cc21)C1=CCOC1)c1ccc2CCCS(=O)(=O)c2c1
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)C3=CCOC3)c4ccc5CCC[S](=O)(=O)c5c4
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CCOC5
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C3=CCOC3)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)C5=CCOC5

IUPAC InChI

InChI=1S/C23H26N4O3S/c1-14(2)21(16-6-5-15-4-3-9-31(28,29)20(15)10-16)27-23-18-11-19(17-7-8-30-12-17)26-22(18)24-13-25-23/h5-7,10-11,13-14,21H,3-4,8-9,12H2,1-2H3,(H2,24,25,26,27)/t21-/m1/s1

IUPAC InChI key

QSFMFZUYFVRNFR-OAQYLSRUSA-N
A1ANW

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

2024-04-17

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned