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BioLiP

PDB CCD ID: X6C
Number of entries in BioLiP: 4
Chemical formula: C17 H19 N3 O4
InChI: InChI=1S/C17H19N3O4/c1-11(21)20-9-14(22)6-15(20)17(23)19-7-12-2-4-13(5-3-12)16-8-18-10-24-16/h2-5,8,10,14-15,22H,6-7,9H2,1H3,(H,19,23)/t14-,15+/m1/s1
InChIKey: KFYARNZFJDIZMC-CABCVRRESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3ocnc3
OpenEye OEToolkits 1.9.2CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2)c3cnco3)O
OpenEye OEToolkits 1.9.2CC(=O)N1C[C@@H](C[C@H]1C(=O)NCc2ccc(cc2)c3cnco3)O
ACDLabs 12.01O=C(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2)cc3)C
CACTVS 3.385CC(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3ocnc3
Name:(2S,4R)-1-ethanoyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
ChEMBL: CHEMBL3108878
ZINC: ZINC000095920951
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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