Chemical Components in the PDB

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A1AL1 : Summary

Code

A1AL1

One-letter code

X

Molecule name

7-{(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 7-{(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
OpenEye OEToolkits 2.0.7 ~{N}4-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]-5-chloranyl-pyrimidine-4,6-diamine

Formula

C17 H21 Cl N4 O2 S

Formal charge

0

Molecular weight

380.892 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc(N)c1Cl)c1ccc2CCCS(=O)(=O)c2c1
SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc(N)c1Cl)c2ccc3CCC[S](=O)(=O)c3c2
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c(c(ncn3)N)Cl
Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc(N)c1Cl)c2ccc3CCC[S](=O)(=O)c3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c(c(ncn3)N)Cl

IUPAC InChI

InChI=1S/C17H21ClN4O2S/c1-10(2)15(22-17-14(18)16(19)20-9-21-17)12-6-5-11-4-3-7-25(23,24)13(11)8-12/h5-6,8-10,15H,3-4,7H2,1-2H3,(H3,19,20,21,22)/t15-/m0/s1

IUPAC InChI key

JQPBTWZBAYATTH-HNNXBMFYSA-N
A1AL1

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-10

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned