BioLiP

PDB

BioLiP

PDB CCD ID:

JE0

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl N3 O2

InChI:

InChI=1S/C14H14ClN3O2/c1-7(12-13(19)18-14(16-2)20-12)8-6-17-10-5-3-4-9(15)11(8)10/h3-7,12,17H,1-2H3,(H,16,18,19)/t7-,12+/m1/s1

InChIKey:

YMXVJMTTWGZCKW-KRTXAFLBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc(Cl)c23
CACTVS 3.385	CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c[nH]c3cccc(Cl)c23
OpenEye OEToolkits 2.0.7	C[C@H](c1c[nH]c2c1c(ccc2)Cl)[C@H]3C(=O)N=C(O3)NC
OpenEye OEToolkits 2.0.7	CC(c1c[nH]c2c1c(ccc2)Cl)C3C(=O)N=C(O3)NC

Name:

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

ChEMBL:

CHEMBL5200009

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).