Chemical Components in the PDB

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WPU : Summary

Code

WPU

One-letter code

X

Molecule name

(3R,4R,7aS)-3-(3,4-dichlorophenyl)-1H,3H-imidazo[1,5-c][1,3]thiazole-5,7(6H,7aH)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R,4R,7aS)-3-(3,4-dichlorophenyl)-1H,3H-imidazo[1,5-c][1,3]thiazole-5,7(6H,7aH)-dione
OpenEye OEToolkits 2.0.7 (3~{R},7~{a}~{S})-3-(3,4-dichlorophenyl)-3,7~{a}-dihydro-1~{H}-imidazo[1,5-c][1,3]thiazole-5,7-dione

Formula

C11 H8 Cl2 N2 O2 S

Formal charge

0

Molecular weight

303.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1Cl)C1SCC2C(=O)NC(=O)N12
SMILES CACTVS 3.385 Clc1ccc(cc1Cl)[CH]2SC[CH]3N2C(=O)NC3=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1C2N3C(CS2)C(=O)NC3=O)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(cc1Cl)[C@H]2SC[C@H]3N2C(=O)NC3=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1[C@@H]2N3[C@H](CS2)C(=O)NC3=O)Cl)Cl

IUPAC InChI

InChI=1S/C11H8Cl2N2O2S/c12-6-2-1-5(3-7(6)13)10-15-8(4-18-10)9(16)14-11(15)17/h1-3,8,10H,4H2,(H,14,16,17)/t8-,10-/m1/s1

IUPAC InChI key

ILQMZMXREJZGHA-PSASIEDQSA-N
WPU

wwPDB Information

Atom count

26 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-15

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned