Chemical Components in the PDB

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A1ANV : Summary

Code

A1ANV

One-letter code

X

Molecule name

7-[(1R)-1-{[6-(methanesulfonyl)-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-{[6-(methanesulfonyl)-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-methylsulfonyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C20 H24 N4 O4 S2

Formal charge

0

Molecular weight

448.559 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CS(=O)(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)[S](C)(=O)=O)c3ccc4CCC[S](=O)(=O)c4c3
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)[S](C)(=O)=O)c3ccc4CCC[S](=O)(=O)c4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)S(=O)(=O)C

IUPAC InChI

InChI=1S/C20H24N4O4S2/c1-12(2)18(14-7-6-13-5-4-8-30(27,28)16(13)9-14)24-20-15-10-17(29(3,25)26)23-19(15)21-11-22-20/h6-7,9-12,18H,4-5,8H2,1-3H3,(H2,21,22,23,24)/t18-/m1/s1

IUPAC InChI key

MVEPBFBWMFRKHV-GOSISDBHSA-N
A1ANV

wwPDB Information

Atom count

54 (30 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