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BioLiP

PDB CCD ID: 2WI
Number of entries in BioLiP: 2
Chemical formula: C19 H19 F N4 O
InChI: InChI=1S/C19H19FN4O/c1-10-12(8-22-17-15(10)19(6-7-19)9-23-17)11-4-5-13(21)14(16(11)20)18(25)24(2)3/h4-5,8-9H,6-7,21H2,1-3H3
InChIKey: MPBBKYMTAPEIGF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)c1c(N)ccc(c1F)c2cnc3N=CC4(CC4)c3c2C
OpenEye OEToolkits 2.0.7Cc1c(cnc2c1C3(CC3)C=N2)c4ccc(c(c4F)C(=O)N(C)C)N
ACDLabs 12.01CN(C)C(=O)c1c(N)ccc(c2cnc3N=CC4(CC4)c3c2C)c1F
Name:6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide
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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