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BioLiP

PDB CCD ID: 1YW
Number of entries in BioLiP: 3
Chemical formula: C16 H20 F N3 O2
InChI: InChI=1S/C16H20FN3O2/c1-11(21)18-10-13-9-15(19-22-13)12-4-5-16(14(17)8-12)20-6-2-3-7-20/h4-5,8,13H,2-3,6-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
InChIKey: DTWBPWINMUHOOF-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)NCC1CC(=NO1)c2ccc(c(c2)F)N3CCCC3
CACTVS 3.385CC(=O)NC[C@@H]1CC(=NO1)c2ccc(N3CCCC3)c(F)c2
OpenEye OEToolkits 1.7.6CC(=O)NC[C@@H]1CC(=NO1)c2ccc(c(c2)F)N3CCCC3
ACDLabs 12.01Fc2c(N1CCCC1)ccc(c2)C3=NOC(C3)CNC(=O)C
CACTVS 3.385CC(=O)NC[CH]1CC(=NO1)c2ccc(N3CCCC3)c(F)c2
Name:N-({(5S)-3-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)acetamide
ChEMBL: CHEMBL3109785
ZINC: ZINC000033967816
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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