BioLiP

PDB

BioLiP

PDB CCD ID:

5W4

Number of entries in BioLiP:

Chemical formula:

C20 H18 N2 O2

InChI:

InChI=1S/C20H18N2O2/c1-12-18(13(2)24-21-12)15-9-10-16-17(11-15)19(22(3)20(16)23)14-7-5-4-6-8-14/h4-11,19H,1-3H3/t19-/m0/s1

InChIKey:

CHAKVDDAHQGTLR-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1c(c(on1)C)c2ccc3c(c2)C(N(C3=O)C)c4ccccc4
OpenEye OEToolkits 2.0.4	Cc1c(c(on1)C)c2ccc3c(c2)[C@@H](N(C3=O)C)c4ccccc4
CACTVS 3.385	CN1[CH](c2ccccc2)c3cc(ccc3C1=O)c4c(C)onc4C
CACTVS 3.385	CN1[C@@H](c2ccccc2)c3cc(ccc3C1=O)c4c(C)onc4C

Name:

(3~{S})-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3~{H}-isoindol-1-one

ChEMBL:

CHEMBL4059589

ZINC:

ZINC000220482602

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).