Chemical Components in the PDB

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A1AN3 : Summary

Code

A1AN3

One-letter code

X

Molecule name

7-[(1R)-1-({6-[2-(3-hydroxyazetidin-1-yl)pyrimidin-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-(3-hydroxyazetidin-1-yl)pyrimidin-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 1-[5-[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]pyrimidin-2-yl]azetidin-3-ol

Formula

C26 H29 N7 O3 S

Formal charge

0

Molecular weight

519.619 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1CN(C1)c1ncc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cnc(nc3)N4CC(O)C4)c5ccc6CCC[S](=O)(=O)c6c5
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnc(nc5)N6CC(C6)O
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnc(nc3)N4CC(O)C4)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)c5cnc(nc5)N6CC(C6)O

IUPAC InChI

InChI=1S/C26H29N7O3S/c1-15(2)23(17-6-5-16-4-3-7-37(35,36)22(16)8-17)32-25-20-9-21(31-24(20)29-14-30-25)18-10-27-26(28-11-18)33-12-19(34)13-33/h5-6,8-11,14-15,19,23,34H,3-4,7,12-13H2,1-2H3,(H2,29,30,31,32)/t23-/m1/s1

IUPAC InChI key

OJUYAPBHBXBKDL-HSZRJFAPSA-N
A1AN3

wwPDB Information

Atom count

66 (37 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