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BioLiP

PDB CCD ID: 1IB
Number of entries in BioLiP: 1
Chemical formula: C18 H24 F2 N2 O
InChI: InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)/t14-,18-
InChIKey: SXMBKHYDZOCBMT-PPUGGXLSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)[C@@H]1C[C@@](F)(C1)c2ccc(CN3CCCC3)c(F)c2
OpenEye OEToolkits 2.0.7CCNC(=O)C1CC(C1)(c2ccc(c(c2)F)CN3CCCC3)F
CACTVS 3.385CCNC(=O)[CH]1C[C](F)(C1)c2ccc(CN3CCCC3)c(F)c2
Name:N-ethyl-3-fluoranyl-3-[3-fluoranyl-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
ChEMBL: CHEMBL2151197
DrugBank: DB12201
ZINC: ZINC000100001877
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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