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BioLiP

PDB CCD ID: 5W4
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(c(on1)C)c2ccc3c(c2)C(N(C3=O)C)c4ccccc4
OpenEye OEToolkits 2.0.4Cc1c(c(on1)C)c2ccc3c(c2)[C@@H](N(C3=O)C)c4ccccc4
CACTVS 3.385CN1[CH](c2ccccc2)c3cc(ccc3C1=O)c4c(C)onc4C
CACTVS 3.385CN1[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, Peter L 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).

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