Chemical Components in the PDB

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SY9 : Summary

Code

SY9

One-letter code

X

Molecule name

STRYCHNINE

Systematic names

Not Assigned

Formula

C21 H22 N2 O2

Formal charge

0

Molecular weight

334.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 O=C1C[CH]2OCC=C3C[N]4CC[C]56[CH]4C[CH]3[CH]2[CH]5N1c7ccccc67
SMILES OpenEye OEToolkits 1.6.1 c1ccc2c(c1)C34CCN5C3CC6C7C4N2C(=O)CC7OCC=C6C5
Canonical SMILES CACTVS 3.352 O=C1C[C@@H]2OCC=C3C[N@]4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c7ccccc67
Canonical SMILES OpenEye OEToolkits 1.6.1 c1ccc2c(c1)[C@]34CC[N@@]5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5

IUPAC InChI

InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1

IUPAC InChI key

QMGVPVSNSZLJIA-FVWCLLPLSA-N
SY9

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned