Chemical Components in the PDB

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A1ANJ : Summary

Code

A1ANJ

One-letter code

X

Molecule name

7-[(1S)-1-{[(6M)-6-{3-[(4-acetylpiperazin-1-yl)methyl]phenyl}-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-{[(6M)-6-{3-[(4-acetylpiperazin-1-yl)methyl]phenyl}-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 1-[4-[[3-[4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone

Formula

C32 H38 N6 O3 S

Formal charge

0

Molecular weight

586.748 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(=O)N1CCN(CC1)Cc1cccc(c1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cccc(CN4CCN(CC4)C(C)=O)c3)c5ccc6CCC[S](=O)(=O)c6c5
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cccc(c5)CN6CCN(CC6)C(=O)C
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cccc(CN4CCN(CC4)C(C)=O)c3)c5ccc6CCC[S](=O)(=O)c6c5
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cccc(c5)CN6CCN(CC6)C(=O)C

IUPAC InChI

InChI=1S/C32H38N6O3S/c1-21(2)30(26-10-9-24-8-5-15-42(40,41)29(24)17-26)36-32-27-18-28(35-31(27)33-20-34-32)25-7-4-6-23(16-25)19-37-11-13-38(14-12-37)22(3)39/h4,6-7,9-10,16-18,20-21,30H,5,8,11-15,19H2,1-3H3,(H2,33,34,35,36)/t30-/m0/s1

IUPAC InChI key

BAKHFAHQAALXLH-PMERELPUSA-N
A1ANJ

wwPDB Information

Atom count

80 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-15

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned