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BioLiP

PDB CCD ID: IUX
Number of entries in BioLiP: 3
Chemical formula: C14 H17 N3 O
InChI: InChI=1S/C14H17N3O/c1-13(2)8-14(13,3)16-12(18)11-7-10-5-4-6-17(10)9-15-11/h4-7,9H,8H2,1-3H3,(H,16,18)/t14-/m0/s1
InChIKey: AMNHFJHFCQKFMV-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CC1(C)NC(=O)c2cc3cccn3cn2)C
OpenEye OEToolkits 2.0.7C[C@@]1(CC1(C)C)NC(=O)c2cc3cccn3cn2
CACTVS 3.385CC1(C)C[C@]1(C)NC(=O)c2cc3cccn3cn2
CACTVS 3.385CC1(C)C[C]1(C)NC(=O)c2cc3cccn3cn2
Name:~{N}-[(1~{S})-1,2,2-trimethylcyclopropyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide
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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