Chemical Components in the PDB

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HN2 : Summary

Code

HN2

One-letter code

X

Molecule name

1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone

Systematic names

ProgramVersionName
ACDLabs 10.04 1-phenyl-2-[(1S,2R,5R,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone
OpenEye OEToolkits 1.5.0 2-[(1S,2R,4S,5R,8R,8aR)-1,2,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]-1-phenyl-ethanone

Formula

C16 H21 N O4

Formal charge

0

Molecular weight

291.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccccc1)CC2N3C(C(O)CC2)C(O)C(O)C3
SMILES CACTVS 3.341 O[CH]1CC[CH](CC(=O)c2ccccc2)N3C[CH](O)[CH](O)[CH]13
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(=O)CC2CCC(C3N2CC(C3O)O)O
Canonical SMILES CACTVS 3.341 O[C@@H]1CC[C@H](CC(=O)c2ccccc2)N3C[C@@H](O)[C@@H](O)[C@@H]13
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C(=O)C[C@H]2CC[C@H]([C@H]3[N@]2C[C@H]([C@H]3O)O)O

IUPAC InChI

InChI=1S/C16H21NO4/c18-12-7-6-11(17-9-14(20)16(21)15(12)17)8-13(19)10-4-2-1-3-5-10/h1-5,11-12,14-16,18,20-21H,6-9H2/t11-,12-,14-,15-,16-/m1/s1

IUPAC InChI key

HEBIMHSFXQMUTK-CCECPURYSA-N
HN2

wwPDB Information

Atom count

42 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-25

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned