Chemical Components in the PDB

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A1AN2 : Summary

Code

A1AN2

One-letter code

X

Molecule name

7-[(1R)-1-{[6-(2-aminopyrimidin-5-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-{[6-(2-aminopyrimidin-5-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 6-(2-azanylpyrimidin-5-yl)-~{N}-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C23 H25 N7 O2 S

Formal charge

0

Molecular weight

463.555 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1ncc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnc(N)nc3)c4ccc5CCC[S](=O)(=O)c5c4
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnc(nc5)N
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnc(N)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)c5cnc(nc5)N

IUPAC InChI

InChI=1S/C23H25N7O2S/c1-13(2)20(15-6-5-14-4-3-7-33(31,32)19(14)8-15)30-22-17-9-18(29-21(17)27-12-28-22)16-10-25-23(24)26-11-16/h5-6,8-13,20H,3-4,7H2,1-2H3,(H2,24,25,26)(H2,27,28,29,30)/t20-/m1/s1

IUPAC InChI key

JKDWQUINMIAHPJ-HXUWFJFHSA-N
A1AN2

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-18

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned