Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1AK5 : Summary

Code

A1AK5

One-letter code

X

Molecule name

7-[(1S)-2-methyl-1-{[(6M)-6-{5-[(methylamino)methyl]furan-3-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 7-[(1S)-2-methyl-1-{[(6M)-6-{5-[(methylamino)methyl]furan-3-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-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-[5-(methylaminomethyl)furan-3-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Formula

C25 H29 N5 O3 S

Formal charge

0

Molecular weight

479.594 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNCc1cc(co1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
SMILES CACTVS 3.385 CNCc1occ(c1)c2[nH]c3ncnc(N[CH](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cc(oc5)CNC
Canonical SMILES CACTVS 3.385 CNCc1occ(c1)c2[nH]c3ncnc(N[C@@H](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cc(oc5)CNC

IUPAC InChI

InChI=1S/C25H29N5O3S/c1-15(2)23(17-7-6-16-5-4-8-34(31,32)22(16)10-17)30-25-20-11-21(29-24(20)27-14-28-25)18-9-19(12-26-3)33-13-18/h6-7,9-11,13-15,23,26H,4-5,8,12H2,1-3H3,(H2,27,28,29,30)/t23-/m0/s1

IUPAC InChI key

UGVZWXXZWQCKKX-QHCPKHFHSA-N
A1AK5

wwPDB Information

Atom count

63 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-05

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned