BioLiP

PDB

BioLiP

PDB CCD ID:

H2X

Number of entries in BioLiP:

Chemical formula:

C19 H23 Br N2 O2

InChI:

InChI=1S/C19H23BrN2O2/c1-13(14-6-5-7-17(11-14)24-4)22-19(2,3)21-12-15-10-16(20)8-9-18(15)23/h5-11,21,23H,12H2,1-4H3/b22-13+

InChIKey:

KYCOBMQFSPNZHT-LPYMAVHISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C/C(=N\C(C)(C)NCc1cc(ccc1O)Br)/c2cccc(c2)OC
OpenEye OEToolkits 2.0.7	CC(=NC(C)(C)NCc1cc(ccc1O)Br)c2cccc(c2)OC
CACTVS 3.385	COc1cccc(c1)C(C)=NC(C)(C)NCc2cc(Br)ccc2O

Name:

4-bromanyl-2-[[2-[(E)-1-(3-methoxyphenyl)ethylideneamino]propan-2-ylamino]methyl]phenol

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).