BioLiP

PDB

BioLiP

PDB CCD ID:

RC4

Number of entries in BioLiP:

Chemical formula:

C16 H18 B N2 O5

InChI:

InChI=1S/C16H18BN2O5/c1-10-3-6-15(23-2)14(7-10)19-16(20)18-12-5-4-11-9-24-17(21,22)13(11)8-12/h3-8,21-22H,9H2,1-2H3,(H2,18,19,20)/q-1

InChIKey:

DMOTUOXBEBOMAL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(C)cc1NC(=O)Nc2ccc3CO[B-](O)(O)c3c2
OpenEye OEToolkits 2.0.5	[B-]1(c2cc(ccc2CO1)NC(=O)Nc3cc(ccc3OC)C)(O)O

Name:

1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea

ZINC:

ZINC000584905649

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).