BioLiP

PDB

BioLiP

PDB CCD ID:

S9T

Number of entries in BioLiP:

Chemical formula:

C20 H25 N O4

InChI:

InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/t16-/m0/s1

InChIKey:

YXWQTVWJNHKSCC-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	COc1ccc(cc1OC)C[C@H]2c3cc(c(cc3CCN2)OC)OC
OpenEye OEToolkits 2.0.5	COc1ccc(cc1OC)CC2c3cc(c(cc3CCN2)OC)OC
CACTVS 3.385	COc1ccc(C[C@@H]2NCCc3cc(OC)c(OC)cc23)cc1OC
CACTVS 3.385	COc1ccc(C[CH]2NCCc3cc(OC)c(OC)cc23)cc1OC

Name:

(1~{S})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;
S-Tetrahydropapaverine

ZINC:

ZINC000000057530

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).