Chemical Components in the PDB

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A1ANZ : Summary

Code

A1ANZ

One-letter code

X

Molecule name

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

Formula

C28 H34 N6 O3 S

Formal charge

0

Molecular weight

534.673 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CN(C)CCOc1nccc(c1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccnc(OCCN(C)C)c3)c4ccc5CCC[S](=O)(=O)c5c4
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccnc(c5)OCCN(C)C
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3ccnc(OCCN(C)C)c3)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)c5ccnc(c5)OCCN(C)C

IUPAC InChI

InChI=1S/C28H34N6O3S/c1-18(2)26(21-8-7-19-6-5-13-38(35,36)24(19)14-21)33-28-22-16-23(32-27(22)30-17-31-28)20-9-10-29-25(15-20)37-12-11-34(3)4/h7-10,14-18,26H,5-6,11-13H2,1-4H3,(H2,30,31,32,33)/t26-/m1/s1

IUPAC InChI key

VPBOWMQFQZZIDC-AREMUKBSSA-N
A1ANZ

wwPDB Information

Atom count

72 (38 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