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BioLiP

PDB CCD ID: EBZ
Number of entries in BioLiP: 2
Chemical formula: C19 H27 N O3
InChI: InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1
InChIKey: MKJIEFSOBYUXJB-HOCLYGCPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@H]1CN2CCc3cc(c(cc3[C@@H]2CC1=O)OC)OC
CACTVS 3.385COc1cc2CCN3C[C@H](CC(C)C)C(=O)C[C@H]3c2cc1OC
CACTVS 3.385COc1cc2CCN3C[CH](CC(C)C)C(=O)C[CH]3c2cc1OC
OpenEye OEToolkits 2.0.7CC(C)CC1CN2CCc3cc(c(cc3C2CC1=O)OC)OC
ACDLabs 12.01CC(C)CC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O
Name:(3S,5R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one
ChEMBL: CHEMBL519344
ZINC: ZINC000003875393
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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