BioLiP

PDB

BioLiP

PDB CCD ID:

SLX

Number of entries in BioLiP:

Chemical formula:

C19 H21 N O4

InChI:

InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1

InChIKey:

KNWVMRVOBAFFMH-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Oc1c4c(ccc1OC)CC3c2c(cc(OC)c(O)c2)CCN3C4
CACTVS 3.341	COc1ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2c1O
OpenEye OEToolkits 1.5.0	COc1ccc2c(c1O)CN3CCc4cc(c(cc4C3C2)O)OC
OpenEye OEToolkits 1.5.0	COc1ccc2c(c1O)C[N@]3CCc4cc(c(cc4[C@@H]3C2)O)OC
CACTVS 3.341	COc1ccc2C[CH]3N(CCc4cc(OC)c(O)cc34)Cc2c1O

Name:

(13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol;
(S)-scoulerine

ChEMBL:

CHEMBL1235966

ZINC:

ZINC000028465419

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).