BioLiP

PDB

BioLiP

PDB CCD ID:

KYL

Number of entries in BioLiP:

Chemical formula:

C39 H46 N2 O6

InChI:

InChI=1S/C39H46N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-13,20-24,32-33H,14-19H2,1-7H3/t32-,33-/m1/s1

InChIKey:

UHYCXSGUNAWVBW-CZNDPXEESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCc2cc(c(cc2[C@H]1Cc3ccc(cc3)Oc4cc(ccc4OC)C[C@@H]5c6cc(c(cc6CCN5C)OC)OC)OC)OC
OpenEye OEToolkits 2.0.7	CN1CCc2cc(c(cc2C1Cc3ccc(cc3)Oc4cc(ccc4OC)CC5c6cc(c(cc6CCN5C)OC)OC)OC)OC
CACTVS 3.385	COc1ccc(C[C@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1Oc4ccc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)cc4
CACTVS 3.385	COc1ccc(C[CH]2N(C)CCc3cc(OC)c(OC)cc23)cc1Oc4ccc(C[CH]5N(C)CCc6cc(OC)c(OC)cc56)cc4

Name:

(1~{R})-1-[[4-[5-[[(1~{R})-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]methyl]-2-methoxy-phenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinoline

ChEMBL:

CHEMBL501861

ZINC:

ZINC000042805235

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).