Chemical Components in the PDB

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HYO : Summary

Code

HYO

One-letter code

X

Molecule name

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2~{S})-3-oxidanyl-2-phenyl-propanoate

Formula

C17 H23 N O3

Formal charge

0

Molecular weight

289.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1[CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3
Canonical SMILES CACTVS 3.385 CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3

IUPAC InChI

InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1

IUPAC InChI key

RKUNBYITZUJHSG-FXUDXRNXSA-N
HYO

wwPDB Information

Atom count

44 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-02

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned