BioLiP

PDB

BioLiP

PDB CCD ID:

B2Q

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCCCC1CN2CCc3cc(c(cc3C2CC1N)OC)OC
OpenEye OEToolkits 1.7.0	CCCC[C@@H]1C[N@@]2CCc3cc(c(cc3[C@H]2C[C@@H]1N)OC)OC
CACTVS 3.352	CCCC[CH]1CN2CCc3cc(OC)c(OC)cc3[CH]2C[CH]1N
CACTVS 3.352	CCCC[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, Lydia 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).