BioLiP

PDB

BioLiP

PDB CCD ID:

H68

Number of entries in BioLiP:

Chemical formula:

C20 H23 N O4

InChI:

InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1

InChIKey:

KDFKJOFJHSVROC-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1ccc2c(c1OC)CN3CCc4cc(c(cc4[C@@H]3C2)O)OC
OpenEye OEToolkits 2.0.6	COc1ccc2c(c1OC)CN3CCc4cc(c(cc4C3C2)O)OC
CACTVS 3.385	COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC
CACTVS 3.385	COc1cc2CCN3Cc4c(C[CH]3c2cc1O)ccc(OC)c4OC

Name:

Tetrahydrocolumbamine

ChEMBL:

CHEMBL2334891

ZINC:

ZINC000030725153

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).