Chemical Components in the PDB

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S4Y : Summary

Code

S4Y

One-letter code

X

Molecule name

(2R,5S)-5-(4-chlorophenyl)oxolane-2-carbohydrazide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,5S)-5-(4-chlorophenyl)oxolane-2-carbohydrazide
OpenEye OEToolkits 2.0.7 (2~{S},5~{R})-5-(4-chlorophenyl)oxolane-2-carbohydrazide

Formula

C11 H13 Cl N2 O2

Formal charge

0

Molecular weight

240.686 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc(c1)Cl)C2CCC(C(NN)=O)O2
SMILES CACTVS 3.385 NNC(=O)[CH]1CC[CH](O1)c2ccc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2CCC(O2)C(=O)NN)Cl
Canonical SMILES CACTVS 3.385 NNC(=O)[C@@H]1CC[C@@H](O1)c2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1[C@H]2CC[C@H](O2)C(=O)NN)Cl

IUPAC InChI

InChI=1S/C11H13ClN2O2/c12-8-3-1-7(2-4-8)9-5-6-10(16-9)11(15)14-13/h1-4,9-10H,5-6,13H2,(H,14,15)

IUPAC InChI key

ADMQSYHHBOTIMC-UHFFFAOYSA-N
S4Y

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-04

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned