BioLiP

PDB

BioLiP

PDB CCD ID:

7LD

Number of entries in BioLiP:

Chemical formula:

C20 H25 N3 O

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

InChIKey:

VAYOSLLFUXYJDT-RDTXWAMCSA-N

SMILES:

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

Name:

(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide;
Lysergic acid diethylamide

ChEMBL:

CHEMBL263881

DrugBank:

DB04829

ZINC:

ZINC000096903803

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).