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BioLiP

PDB CCD ID: H8G
Number of entries in BioLiP: 3
Chemical formula: C20 H26 N4 O
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
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)NC1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C
OpenEye OEToolkits 2.0.6CCN(CC)C(=O)N[C@@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C
ACDLabs 12.01CCN(CC)C(=O)NC3C=C2c4cccc1c4c(cn1)CC2N(C)C3
CACTVS 3.385CCN(CC)C(=O)N[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34
CACTVS 3.385CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Name:N,N-diethyl-N'-[(8alpha)-6-methyl-9,10-didehydroergolin-8-yl]urea;
lisuride
ChEMBL: CHEMBL157138
DrugBank: DB00589
ZINC: ZINC000003831001
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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