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BioLiP

PDB CCD ID: A1ILO
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385CCc1onc(C)c1c2cc(F)cc(c2)C(=O)NC[CH](N)C(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c(no1)C)c2cc(cc(c2)F)C(=O)NC[C@H](C(=O)O)N
CACTVS 3.385CCc1onc(C)c1c2cc(F)cc(c2)C(=O)NC[C@@H](N)C(O)=O
OpenEye OEToolkits 2.0.7CCc1c(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, 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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