BioLiP

PDB

BioLiP

PDB CCD ID:

A1B8U

Number of entries in BioLiP:

Chemical formula:

C16 H14 N4 O2

InChI:

InChI=1S/C16H14N4O2/c17-15-14-12(2-1-3-13(14)22-20-15)16(21)19-11-5-4-9-7-18-8-10(9)6-11/h1-6,18H,7-8H2,(H2,17,20)(H,19,21)

InChIKey:

UAVCUMCKBBBMBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(c2c(c1)onc2N)C(=O)Nc3ccc4c(c3)CNC4
ACDLabs 14.52	O=C(Nc1cc2CNCc2cc1)c1cccc2onc(N)c12
CACTVS 3.385	Nc1noc2cccc(C(=O)Nc3ccc4CNCc4c3)c12

Name:

3-amino-N-(2,3-dihydro-1H-isoindol-5-yl)-1,2-benzoxazole-4-carboxamide

ChEMBL:

CHEMBL5604289

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).