BioLiP

PDB

BioLiP

PDB CCD ID:

P4V

Number of entries in BioLiP:

Chemical formula:

C21 H25 N O4

InChI:

InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1

InChIKey:

AEQDJSLRWYMAQI-QGZVFWFLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2CCN3Cc4c(C[CH]3c2cc1OC)ccc(OC)c4OC
ACDLabs 12.01	COc1c2CN3CCc4cc(OC)c(OC)cc4C3Cc2ccc1OC
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1OC)CN3CCc4cc(c(cc4C3C2)OC)OC
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1OC)CN3CCc4cc(c(cc4[C@H]3C2)OC)OC
CACTVS 3.385	COc1cc2CCN3Cc4c(C[C@@H]3c2cc1OC)ccc(OC)c4OC

Name:

rotundine

ChEMBL:

CHEMBL2334889

ZINC:

ZINC000019535046

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).