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BioLiP

PDB CCD ID: H8J
Number of entries in BioLiP: 1
Chemical formula: C21 H27 N3 O2
InChI: InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1
InChIKey: KPJZHOPZRAFDTN-ZRGWGRIASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3cn(c4c3c(ccc4)C2=C1)C)C
OpenEye OEToolkits 2.0.6CCC(CO)NC(=O)C1CN(C2Cc3cn(c4c3c(ccc4)C2=C1)C)C
CACTVS 3.385CC[CH](CO)NC(=O)[CH]1CN(C)[CH]2Cc3cn(C)c4cccc(C2=C1)c34
CACTVS 3.385CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34
ACDLabs 12.01CCC(CO)NC(=O)C3C=C2c4cccc1c4c(cn1C)CC2N(C)C3
Name:(8alpha)-N-[(2S)-1-hydroxybutan-2-yl]-1,6-dimethyl-9,10-didehydroergoline-8-carboxamide;
methysergide
ChEMBL: CHEMBL1065
ZINC: ZINC000053151228
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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