BioLiP

PDB

BioLiP

PDB CCD ID:

A1D52

Number of entries in BioLiP:

Chemical formula:

C22 H23 N O3

InChI:

InChI=1S/C22H23NO3/c1-25-21-10-18-17-9-14(24)5-6-15(17)16-8-13-4-3-7-23(13)12-20(16)19(18)11-22(21)26-2/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3/t13-/m0/s1

InChIKey:

DSYIHAGYTDJTNX-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2c3CN4CCC[C@H]4Cc3c5ccc(O)cc5c2cc1OC
OpenEye OEToolkits 2.0.7	COc1cc2c3cc(ccc3c4c(c2cc1OC)CN5CCCC5C4)O
OpenEye OEToolkits 2.0.7	COc1cc2c3cc(ccc3c4c(c2cc1OC)CN5CCC[C@H]5C4)O
CACTVS 3.385	COc1cc2c3CN4CCC[CH]4Cc3c5ccc(O)cc5c2cc1OC

Name:

(13~{a}~{S})-6,7-dimethoxy-9,11,12,13,13~{a},14-hexahydrophenanthro[9,10-f]indolizin-3-ol

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).