BioLiP

PDB

BioLiP

PDB CCD ID:

N9T

Number of entries in BioLiP:

Chemical formula:

C25 H28 N2 O5

InChI:

InChI=1S/C25H28N2O5/c1-30-22-13-18-12-20(25(29)32-21(18)14-23(22)31-2)27-24(28)17-9-6-10-19(11-17)26-15-16-7-4-3-5-8-16/h3-5,7-8,12-14,17,19,26H,6,9-11,15H2,1-2H3,(H,27,28)/t17-,19+/m1/s1

InChIKey:

UGTGSTDFYWUXNH-MJGOQNOKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1OC)OC(=O)C(=C2)NC(=O)[C@@H]3CCC[C@@H](C3)NCc4ccccc4
CACTVS 3.385	COc1cc2OC(=O)C(=Cc2cc1OC)NC(=O)[CH]3CCC[CH](C3)NCc4ccccc4
CACTVS 3.385	COc1cc2OC(=O)C(=Cc2cc1OC)NC(=O)[C@@H]3CCC[C@@H](C3)NCc4ccccc4
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1OC)OC(=O)C(=C2)NC(=O)C3CCCC(C3)NCc4ccccc4

Name:

(1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide

ChEMBL:

CHEMBL4648322

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).