Chemical Components in the PDB

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S3Y : Summary

Code

S3Y

One-letter code

X

Molecule name

[(4S)-1-(4-chlorophenyl)-1,2,3-triazolidin-4-yl]methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 [(4S)-1-(4-chlorophenyl)-1,2,3-triazolidin-4-yl]methanol
OpenEye OEToolkits 2.0.7 [(4~{R})-1-(4-chlorophenyl)-1,2,3-triazolidin-4-yl]methanol

Formula

C9 H12 Cl N3 O

Formal charge

0

Molecular weight

213.664 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)C1NNN(C1)c2ccc(cc2)Cl
SMILES CACTVS 3.385 OC[CH]1CN(NN1)c2ccc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1N2CC(NN2)CO)Cl
Canonical SMILES CACTVS 3.385 OC[C@H]1CN(NN1)c2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1N2C[C@@H](NN2)CO)Cl

IUPAC InChI

InChI=1S/C9H12ClN3O/c10-7-1-3-9(4-2-7)13-5-8(6-14)11-12-13/h1-4,8,11-12,14H,5-6H2

IUPAC InChI key

JIARGTWLSPJECI-UHFFFAOYSA-N
S3Y

wwPDB Information

Atom count

26 (14 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