Chemical Components in the PDB

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HN7 : Summary

Code

HN7

One-letter code

X

Molecule name

1-(4-tert-butylphenyl)-2-[(1S,2R,5S,8R,8aR)-1,2,8-trihydroxyoctahydroindolizin-5-yl]ethanone

Systematic names

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

Formula

C20 H29 N O4

Formal charge

0

Molecular weight

347.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccc(cc1)C(C)(C)C)CC2N3C(C(O)CC2)C(O)C(O)C3
SMILES CACTVS 3.341 CC(C)(C)c1ccc(cc1)C(=O)C[CH]2CC[CH](O)[CH]3[CH](O)[CH](O)CN23
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)c1ccc(cc1)C(=O)CC2CCC(C3N2CC(C3O)O)O
Canonical SMILES CACTVS 3.341 CC(C)(C)c1ccc(cc1)C(=O)C[C@@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)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/C20H29NO4/c1-20(2,3)13-6-4-12(5-7-13)16(23)10-14-8-9-15(22)18-19(25)17(24)11-21(14)18/h4-7,14-15,17-19,22,24-25H,8-11H2,1-3H3/t14-,15+,17+,18+,19+/m0/s1

IUPAC InChI key

PKZGDTMZYSPKOW-ZPKKHLQPSA-N
HN7

wwPDB Information

Atom count

54 (25 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

2020-06-17

Status

Released

Obsoleted

Not Assigned