BioLiP

PDB

BioLiP

PDB CCD ID:

A1A4J

Number of entries in BioLiP:

Chemical formula:

C22 H28 N O4

InChI:

InChI=1S/C22H28NO4/c1-23-9-8-15-11-20(25-3)21(26-4)12-16(15)18(23)10-14-6-7-19(24-2)22(27-5)17(14)13-23/h6-7,11-12,18H,8-10,13H2,1-5H3/q+1/t18-,23-/m0/s1

InChIKey:

BMQBFTBKHPYZFM-MBSDFSHPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[N+]12CCc3cc(c(cc3C1Cc4ccc(c(c4C2)OC)OC)OC)OC
CACTVS 3.385	COc1ccc2C[CH]3c4cc(OC)c(OC)cc4CC[N+]3(C)Cc2c1OC
ACDLabs 14.52	COc1c2C[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc2ccc1OC
CACTVS 3.385	COc1ccc2C[C@H]3c4cc(OC)c(OC)cc4CC[N@@+]3(C)Cc2c1OC
OpenEye OEToolkits 2.0.7	C[N@@+]12CCc3cc(c(cc3[C@@H]1Cc4ccc(c(c4C2)OC)OC)OC)OC

Name:

N-Methyltetrahydropalmatine;
(7~{S},13~{a}~{S})-2,3,9,10-tetramethoxy-7-methyl-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinoline

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).