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BioLiP

PDB CCD ID: T9X
Number of entries in BioLiP: 1
Chemical formula: C9 H15 N3 O
InChI: InChI=1S/C9H15N3O/c1-6(2)9-11-8(12-13-9)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3/t7-/m0/s1
InChIKey: WKTDGUSTKNDUEI-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1onc(n1)[CH]2CCCN2
OpenEye OEToolkits 2.0.7CC(C)c1nc(no1)[C@@H]2CCCN2
ACDLabs 12.01CC(C)c1nc(no1)C1NCCC1
OpenEye OEToolkits 2.0.7CC(C)c1nc(no1)C2CCCN2
CACTVS 3.385CC(C)c1onc(n1)[C@@H]2CCCN2
Name:5-(propan-2-yl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
ZINC: ZINC000070158428
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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