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Summary Geometry Related PDB entries

7LD

Summary

Name:	(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide
Synonyms:	Lysergic acid diethylamide
Formula:	C20 H25 N3 O
Formal charge:	0
Formula weight:	323.432 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c4cccc2c4c(c1)CC3N(CC(C=C23)C(N(CC)CC)=O)C
InChI	InChI	1.03	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
InChIKey	InChI	1.03	VAYOSLLFUXYJDT-RDTXWAMCSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
SMILES	CACTVS	3.385	CCN(CC)C(=O)[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C
SMILES	OpenEye OEToolkits	2.0.6	CCN(CC)C(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C

225158

PDB entries from 2024-09-18

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