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BioLiP

PDB CCD ID: 53D
Number of entries in BioLiP: 0
Chemical formula: C24 H34 F N5 O2
InChI: InChI=1S/C24H34FN5O2/c1-4-28-10-12-29(13-11-28)22-15-21-18(14-20(22)25)23(31)19(16-30(21)17-6-7-17)24(32)26-8-5-9-27(2)3/h14-17H,4-13H2,1-3H3,(H,26,32)
InChIKey: SJAQLOUTDAIPJJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN1CCN(CC1)c2cc3N(C=C(C(=O)NCCCN(C)C)C(=O)c3cc2F)C4CC4
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)c2cc3c(cc2F)C(=O)C(=CN3C4CC4)C(=O)NCCCN(C)C
Name:1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-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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