Chemical Components in the PDB

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7LD : Summary

Code

7LD

One-letter code

X

Molecule name

(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide
OpenEye OEToolkits 2.0.6 (6~{a}~{R},9~{R})-~{N},~{N}-diethyl-7-methyl-6,6~{a},8,9-tetrahydro-4~{H}-indolo[4,3-fg]quinoline-9-carboxamide

Formula

C20 H25 N3 O

Formal charge

0

Molecular weight

323.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c4cccc2c4c(c1)CC3N(CC(C=C23)C(N(CC)CC)=O)C
SMILES CACTVS 3.385 CCN(CC)C(=O)[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34
SMILES OpenEye OEToolkits 2.0.6 CCN(CC)C(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C
Canonical SMILES CACTVS 3.385 CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C

IUPAC InChI

InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1

IUPAC InChI key

VAYOSLLFUXYJDT-RDTXWAMCSA-N
7LD

wwPDB Information

Atom count

49 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-10

Last modified at

2017-01-26

Status

Released

Obsoleted

Not Assigned