BioLiP

PDB

BioLiP

PDB CCD ID:

ZJ9

Number of entries in BioLiP:

Chemical formula:

C22 H21 N3 O4

InChI:

InChI=1S/C22H21N3O4/c1-25(2)22(28)16-9-7-14(11-19(16)26)20-12-18(24-29-20)21(27)23-17-10-8-13-5-3-4-6-15(13)17/h3-7,9,11-12,17,26H,8,10H2,1-2H3,(H,23,27)/t17-/m1/s1

InChIKey:

IXWUILRSNIQHDM-QGZVFWFLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)C(=O)c1ccc(cc1O)c2onc(c2)C(=O)N[C@@H]3CCc4ccccc34
OpenEye OEToolkits 2.0.7	CN(C)C(=O)c1ccc(cc1O)c2cc(no2)C(=O)N[C@@H]3CCc4c3cccc4
OpenEye OEToolkits 2.0.7	CN(C)C(=O)c1ccc(cc1O)c2cc(no2)C(=O)NC3CCc4c3cccc4
CACTVS 3.385	CN(C)C(=O)c1ccc(cc1O)c2onc(c2)C(=O)N[CH]3CCc4ccccc34

Name:

~{N}-[(1~{R})-2,3-dihydro-1~{H}-inden-1-yl]-5-[4-(dimethylcarbamoyl)-3-oxidanyl-phenyl]-1,2-oxazole-3-carboxamide

ChEMBL:

CHEMBL4752253

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).