Chemical Components in the PDB

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H8J : Summary

Code

H8J

One-letter code

X

Molecule name

(8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide

Synonyms

methysergide

Systematic names

ProgramVersionName
ACDLabs 12.01 (8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide
OpenEye OEToolkits 2.0.6 (6~{a}~{R},9~{R})-4,7-dimethyl-~{N}-[(2~{S})-1-oxidanylbutan-2-yl]-6,6~{a},8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

Formula

C21 H27 N3 O2

Formal charge

0

Molecular weight

353.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCC(CO)NC(=O)C3C=C2c4cccc1c4c(cn1C)CC2N(C)C3
SMILES CACTVS 3.385 CC[CH](CO)NC(=O)[CH]1CN(C)[CH]2Cc3cn(C)c4cccc(C2=C1)c34
SMILES OpenEye OEToolkits 2.0.6 CCC(CO)NC(=O)C1CN(C2Cc3cn(c4c3c(ccc4)C2=C1)C)C
Canonical SMILES CACTVS 3.385 CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3cn(c4c3c(ccc4)C2=C1)C)C

IUPAC InChI

InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1

IUPAC InChI key

KPJZHOPZRAFDTN-ZRGWGRIASA-N
H8J

wwPDB Information

Atom count

53 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-15

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned