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BioLiP

PDB CCD ID: L7V
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N4 O2
InChI: InChI=1S/C16H18N4O2/c21-14(9-11-3-1-7-17-10-11)20-8-2-4-13(20)15-18-16(22-19-15)12-5-6-12/h1,3,7,10,12-13H,2,4-6,8-9H2/t13-/m0/s1
InChIKey: SHUFUJKRBBPZHJ-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Cc1cccnc1)N2CCC[CH]2c3noc(n3)C4CC4
CACTVS 3.385O=C(Cc1cccnc1)N2CCC[C@H]2c3noc(n3)C4CC4
OpenEye OEToolkits 2.0.7c1cc(cnc1)CC(=O)N2CCC[C@H]2c3nc(on3)C4CC4
ACDLabs 12.01O=C(Cc1cccnc1)N1CCCC1c1nc(on1)C1CC1
OpenEye OEToolkits 2.0.7c1cc(cnc1)CC(=O)N2CCCC2c3nc(on3)C4CC4
Name:1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
ZINC: ZINC000084422182
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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