Chemical Components in the PDB

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HUP : Summary

Code

HUP

One-letter code

X

Molecule name

Huperzine A

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R,9R,11E)-5-amino-11-ethylidene-7-methyl-5,6,9,10-tetrahydro-5,9-methanocycloocta[b]pyridin-2(1H)-one

Formula

C15 H18 N2 O

Formal charge

0

Molecular weight

242.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=CC2=C(N1)CC3C=C(CC2(N)/C3=C/C)C
SMILES CACTVS 3.385 CC=C1[CH]2CC3=C(C=CC(=O)N3)[C]1(N)CC(=C2)C
SMILES OpenEye OEToolkits 1.7.6 CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3
Canonical SMILES CACTVS 3.385 C\C=C1/[C@@H]2CC3=C(C=CC(=O)N3)[C@@]1(N)CC(=C2)C
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C=C/1\[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3

IUPAC InChI

InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1

IUPAC InChI key

ZRJBHWIHUMBLCN-YQEJDHNASA-N
HUP

wwPDB Information

Atom count

36 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2013-10-16

Status

Released

Obsoleted

Not Assigned