BioLiP

PDB

BioLiP

PDB CCD ID:

3K8

Number of entries in BioLiP:

Chemical formula:

C24 H27 N O3

InChI:

InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1

InChIKey:

RSHYSOGXGSUUIJ-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	COc1ccc2c(c1)c3cc(c(cc3c4c2CN5CCCCC5C4)OC)OC
OpenEye OEToolkits 1.9.2	COc1ccc2c(c1)c3cc(c(cc3c4c2CN5CCCC[C@@H]5C4)OC)OC
CACTVS 3.385	COc1ccc2c3CN4CCCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1
CACTVS 3.385	COc1ccc2c3CN4CCCC[CH]4Cc3c5cc(OC)c(OC)cc5c2c1
ACDLabs 12.01	O(c2ccc1c5c(c3c(c1c2)cc(OC)c(OC)c3)CC4N(CCCC4)C5)C

Name:

(14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline;
Cryptopleurine

ChEMBL:

CHEMBL198075

ZINC:

ZINC000004098776

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).