Chemical Components in the PDB

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H0Z : Summary

Code

H0Z

One-letter code

X

Molecule name

bicuculline methochloride

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (6~{R})-6-[(5~{S})-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6~{H}-furo[3,4-g][1,3]benzodioxol-8-one

Formula

C20 H17 N O6

Formal charge

0

Molecular weight

367.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCc2cc3OCOc3cc2[CH]1[CH]4OC(=O)c5c6OCOc6ccc45
SMILES OpenEye OEToolkits 2.0.6 CN1CCc2cc3c(cc2C1C4c5ccc6c(c5C(=O)O4)OCO6)OCO3
Canonical SMILES CACTVS 3.385 CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCc2cc3c(cc2[C@H]1[C@H]4c5ccc6c(c5C(=O)O4)OCO6)OCO3

IUPAC InChI

InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1

IUPAC InChI key

IYGYMKDQCDOMRE-ZWKOTPCHSA-N
H0Z

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-01

Last modified at

2018-12-28

Status

Released

Obsoleted

Not Assigned