BioLiP

PDB

BioLiP

PDB CCD ID:

J9L

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3 O2

InChI:

InChI=1S/C15H17N3O2/c1-8-5-4-6-11-12(8)10(7-17-11)9(2)13-14(19)18-15(16-3)20-13/h4-7,9,13,17H,1-3H3,(H,16,18,19)/t9-,13+/m1/s1

InChIKey:

SAVVFPXZFDVWPD-RNCFNFMXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc(C)c23
OpenEye OEToolkits 2.0.7	Cc1cccc2c1c(c[nH]2)[C@@H](C)[C@H]3C(=O)N=C(O3)NC
OpenEye OEToolkits 2.0.7	Cc1cccc2c1c(c[nH]2)C(C)C3C(=O)N=C(O3)NC
CACTVS 3.385	CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c[nH]c3cccc(C)c23

Name:

(5S)-2-(methylamino)-5-[(1R)-1-(4-methyl-1H-indol-3-yl)ethyl]-1,3-oxazol-4-one

ChEMBL:

CHEMBL5195115

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).