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BioLiP

PDB CCD ID: 2U8
Number of entries in BioLiP: 1
Chemical formula: C19 H23 N O3
InChI: InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1
InChIKey: ZFPZEYHRWGMJCV-ZHALLVOQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)N1CC[CH]2[CH]1CCC[C]2(O)C#Cc3cccc(C)c3
OpenEye OEToolkits 1.7.6Cc1cccc(c1)C#CC2(CCCC3C2CCN3C(=O)OC)O
OpenEye OEToolkits 1.7.6Cc1cccc(c1)C#C[C@@]2(CCC[C@@H]3[C@H]2CCN3C(=O)OC)O
ACDLabs 12.01O=C(OC)N3C2CCCC(O)(C#Cc1cccc(c1)C)C2CC3
CACTVS 3.385COC(=O)N1CC[C@@H]2[C@H]1CCC[C@@]2(O)C#Cc3cccc(C)c3
Name:Mavoglurant;
methyl (3aR,4S,7aR)-4-hydroxy-4-[(3-methylphenyl)ethynyl]octahydro-1H-indole-1-carboxylate
ChEMBL: CHEMBL3087515
DrugBank: DB13004
ZINC: ZINC000003817189
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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