BioLiP

PDB

BioLiP

PDB CCD ID:

LQE

Number of entries in BioLiP:

Chemical formula:

C23 H29 N O2

InChI:

InChI=1S/C23H29NO2/c1-24-15-17(10-16-6-4-8-20(12-16)25-2)11-19-13-21-18(14-22(19)24)7-5-9-23(21)26-3/h4-9,12,17,19,22H,10-11,13-15H2,1-3H3/t17-,19-,22-/m0/s1

InChIKey:

QZUPQRHYHMMHGC-JLMWRMLUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1CC(CC2C1Cc3cccc(c3C2)OC)Cc4cccc(c4)OC
CACTVS 3.385	COc1cccc(C[CH]2C[CH]3Cc4c(C[CH]3N(C)C2)cccc4OC)c1
CACTVS 3.385	COc1cccc(C[C@H]2C[C@H]3Cc4c(C[C@@H]3N(C)C2)cccc4OC)c1
OpenEye OEToolkits 2.0.6	CN1C[C@H](C[C@@H]2[C@@H]1Cc3cccc(c3C2)OC)Cc4cccc(c4)OC

Name:

(3R,4aS,10aS)-6-methoxy-3-[(3-methoxyphenyl)methyl]-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline

ChEMBL:

CHEMBL4097892

ZINC:

ZINC000584905620

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).