Chemical Components in the PDB

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Code

HUB

One-letter code

X

Molecule name

HUPERZINE B

Systematic names

ProgramVersionName
ACDLabs 10.04 (4aR,5R,10bR)-12-methyl-2,3,4,4a,5,6-hexahydro-1H-5,10b-prop[1]eno-1,7-phenanthrolin-8(7H)-one

Formula

C16 H20 N2 O

Formal charge

0

Molecular weight

256.343 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C=CC2=C(N1)CC3C=C(CC24NCCCC34)C
SMILES CACTVS 3.341 CC1=C[CH]2CC3=C(C=CC(=O)N3)[C]4(C1)NCCC[CH]24
SMILES OpenEye OEToolkits 1.5.0 CC1=CC2CC3=C(C=CC(=O)N3)C4(C1)C2CCCN4
Canonical SMILES CACTVS 3.341 CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@]4(C1)NCCC[C@H]24
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4

IUPAC InChI

InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1

IUPAC InChI key

YYWGABLTRMRUIT-HWWQOWPSSA-N
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wwPDB Information

Atom count

39 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned