Chemical Components in the PDB

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H8G : Summary

Code

H8G

One-letter code

X

Molecule name

N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea

Synonyms

lisuride

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea
OpenEye OEToolkits 2.0.6 3-[(6~{a}~{R},9~{S})-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinolin-9-yl]-1,1-diethyl-urea

Formula

C20 H26 N4 O

Formal charge

0

Molecular weight

338.447 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCN(CC)C(=O)NC3C=C2c4cccc1c4c(cn1)CC2N(C)C3
SMILES CACTVS 3.385 CCN(CC)C(=O)N[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34
SMILES OpenEye OEToolkits 2.0.6 CCN(CC)C(=O)NC1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C
Canonical SMILES CACTVS 3.385 CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN(CC)C(=O)N[C@@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C

IUPAC InChI

InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1

IUPAC InChI key

BKRGVLQUQGGVSM-KBXCAEBGSA-N
H8G

wwPDB Information

Atom count

51 (25 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

2018-08-24

Status

Released

Obsoleted

Not Assigned