BioLiP

PDB

BioLiP

PDB CCD ID:

A1ILO

Number of entries in BioLiP:

Chemical formula:

C16 H18 F N3 O4

InChI:

InChI=1S/C16H18FN3O4/c1-3-13-14(8(2)20-24-13)9-4-10(6-11(17)5-9)15(21)19-7-12(18)16(22)23/h4-6,12H,3,7,18H2,1-2H3,(H,19,21)(H,22,23)/t12-/m1/s1

InChIKey:

YRVGMGPKUOMUSA-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1onc(C)c1c2cc(F)cc(c2)C(=O)NC[CH](N)C(O)=O
OpenEye OEToolkits 2.0.7	CCc1c(c(no1)C)c2cc(cc(c2)F)C(=O)NC[C@H](C(=O)O)N
CACTVS 3.385	CCc1onc(C)c1c2cc(F)cc(c2)C(=O)NC[C@@H](N)C(O)=O
OpenEye OEToolkits 2.0.7	CCc1c(c(no1)C)c2cc(cc(c2)F)C(=O)NCC(C(=O)O)N

Name:

(2~{R})-2-azanyl-3-[[3-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-5-fluoranyl-phenyl]carbonylamino]propanoic acid

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).