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BioLiP

PDB CCD ID: LB0
Number of entries in BioLiP: 1
Chemical formula: C14 H18 N2 O
InChI: InChI=1S/C14H18N2O/c1-9-4-5-15-8-13(9)16-14(17)12-6-11(7-12)10-2-3-10/h4-5,8,10-12H,2-3,6-7H2,1H3,(H,16,17)/t11-,12-
InChIKey: SPZNGMCOZXKTMM-HAQNSBGRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccncc1NC(=O)C2CC(C2)C3CC3
CACTVS 3.385Cc1ccncc1NC(=O)[C@H]2C[C@@H](C2)C3CC3
CACTVS 3.385Cc1ccncc1NC(=O)[CH]2C[CH](C2)C3CC3
ACDLabs 12.01O=C(Nc1cnccc1C)C1CC(C1)C1CC1
Name:(1r,3r)-3-cyclopropyl-N-(4-methylpyridin-3-yl)cyclobutane-1-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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