Chemical Components in the PDB

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HYR : Summary

Code

HYR

One-letter code

X

Molecule name

N-(2-phenoxyethyl)methanethioamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(2-phenoxyethyl)methanethioamide

Formula

C9 H11 N O S

Formal charge

0

Molecular weight

181.255 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 S=CNCCOc1ccccc1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OCCNC=S
Canonical SMILES CACTVS 3.385 S=CNCCOc1ccccc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OCCNC=S

IUPAC InChI

InChI=1S/C9H11NOS/c12-8-10-6-7-11-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,12)

IUPAC InChI key

GZNWNJDVFSIFLF-UHFFFAOYSA-N
HYR

wwPDB Information

Atom count

23 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-24

Last modified at

2022-02-18

Status

Released

Obsoleted

Not Assigned