BioLiP

PDB

BioLiP

PDB CCD ID:

LON

Number of entries in BioLiP:

Chemical formula:

C21 H25 N O5

InChI:

InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1

InChIKey:

NNJPGOLRFBJNIW-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
CACTVS 3.385	CN[CH]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13
CACTVS 3.385	CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13
OpenEye OEToolkits 2.0.6	CNC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC

Name:

(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one

ChEMBL:

CHEMBL312862

DrugBank:

DB13318

ZINC:

ZINC000003872132

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).