BioLiP

PDB

BioLiP

PDB CCD ID:

NQ7

Number of entries in BioLiP:

Chemical formula:

C13 H13 N3 O2

InChI:

InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/t7-,11+/m1/s1

InChIKey:

JMQXZRUQJGJVSC-HQJQHLMTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](c1c[nH]c2c1cccc2)[C@H]3C(=O)N=C(O3)N
CACTVS 3.385	C[CH]([CH]1OC(=NC1=O)N)c2c[nH]c3ccccc23
ACDLabs 12.01	c2cccc3ncc(C(C)C1C(=O)N=C(O1)N)c23
CACTVS 3.385	C[C@@H]([C@@H]1OC(=NC1=O)N)c2c[nH]c3ccccc23
OpenEye OEToolkits 2.0.7	CC(c1c[nH]c2c1cccc2)C3C(=O)N=C(O3)N

Name:

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

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).