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BioLiP

PDB CCD ID: 3K8
Number of entries in BioLiP: 0
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:
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1ccc2c(c1)c3cc(c(cc3c4c2CN5CCCCC5C4)OC)OC
OpenEye OEToolkits 1.9.2COc1ccc2c(c1)c3cc(c(cc3c4c2CN5CCCC[C@@H]5C4)OC)OC
CACTVS 3.385COc1ccc2c3CN4CCCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1
CACTVS 3.385COc1ccc2c3CN4CCCC[CH]4Cc3c5cc(OC)c(OC)cc5c2c1
ACDLabs 12.01O(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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