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BioLiP

PDB CCD ID: H8D
Number of entries in BioLiP: 2
Chemical formula: C20 H25 N3 O2
InChI: InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1
InChIKey: UNBRKDKAWYKMIV-QWQRMKEZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C
CACTVS 3.385CC[CH](CO)NC(=O)[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34
OpenEye OEToolkits 2.0.6CCC(CO)NC(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C
ACDLabs 12.01c3ccc2C=1C(N(C)CC(C(NC(CO)CC)=O)C=1)Cc4c2c3nc4
CACTVS 3.385CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Name:(8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide;
methylergonovine
ChEMBL: CHEMBL1201356
DrugBank: DB00353
ZINC: ZINC000095619105
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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