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BioLiP

PDB CCD ID: 7LD
Number of entries in BioLiP: 8
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C
CACTVS 3.385CCN(CC)C(=O)[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34
ACDLabs 12.01n1c4cccc2c4c(c1)CC3N(CC(C=C23)C(N(CC)CC)=O)C
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C
CACTVS 3.385CCN(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, Peter L 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).

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