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BioLiP Library

PDB CCD ID: B2Q
Number of entries in BioLiP: 2
Chemical formula: C19 H30 N2 O2
InChI: InChI=1S/C19H30N2O2/c1-4-5-6-14-12-21-8-7-13-9-18(22-2)19(23-3)10-15(13)17(21)11-16(14)20/h9-10,14,16-17H,4-8,11-12,20H2,1-3H3/t14-,16+,17-/m1/s1
InChIKey: IYTDSNSLAQHLJL-HYVNUMGLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCC1CN2CCc3cc(c(cc3C2CC1N)OC)OC
OpenEye OEToolkits 1.7.0CCCC[C@@H]1C[N@@]2CCc3cc(c(cc3[C@H]2C[C@@H]1N)OC)OC
CACTVS 3.352CCCC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1N
CACTVS 3.352CCCC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1N
Name:(2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine
ZINC: ZINC000044460357
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)(download the PDF file).
  • 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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