Chemical Components in the PDB

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SS1 : Summary

Code

SS1

One-letter code

X

Molecule name

1-PHENYLETHANOL

Synonyms

(1S)-1-PHENYL-ETHANOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S)-1-phenylethanol
OpenEye OEToolkits 1.5.0 (1S)-1-phenylethanol

Formula

C8 H10 O

Formal charge

0

Molecular weight

122.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC(c1ccccc1)C
SMILES CACTVS 3.385 C[CH](O)c1ccccc1
SMILES OpenEye OEToolkits 1.7.5 CC(c1ccccc1)O
Canonical SMILES CACTVS 3.385 C[C@H](O)c1ccccc1
Canonical SMILES OpenEye OEToolkits 1.7.5 C[C@@H](c1ccccc1)O

IUPAC InChI

InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1

IUPAC InChI key

WAPNOHKVXSQRPX-ZETCQYMHSA-N
SS1

wwPDB Information

Atom count

19 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-30

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned