BioLiP

PDB

BioLiP

PDB CCD ID:

A1ICG

Number of entries in BioLiP:

Chemical formula:

C21 H21 Br N2 O4

InChI:

InChI=1S/C21H21BrN2O4/c1-12-8-15(22)4-6-17(12)23-19(26)11-24(3)10-14-9-20(27)28-21-13(2)18(25)7-5-16(14)21/h4-9,25H,10-11H2,1-3H3,(H,23,26)

InChIKey:

VRVRPZJTYVPJNC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1NC(=O)CN(C)CC2=CC(=O)Oc3c2ccc(c3C)O)Br
CACTVS 3.385	CN(CC(=O)Nc1ccc(Br)cc1C)CC2=CC(=O)Oc3c(C)c(O)ccc23

Name:

~{N}-(4-bromanyl-2-methyl-phenyl)-2-[methyl-[(8-methyl-7-oxidanyl-2-oxidanylidene-chromen-4-yl)methyl]amino]ethanamide

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).