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BioLiP

PDB CCD ID: TNJ
Number of entries in BioLiP: 4
Chemical formula: C19 H22 F2 N4 O
InChI: InChI=1S/C19H22F2N4O/c1-9-16-12(13(6-22)15(21)18(26)25(16)11-2-3-11)4-14(20)17(9)24-7-10-5-19(10,23)8-24/h4,10-11H,2-3,5-8,22-23H2,1H3/t10-,19-/m1/s1
InChIKey: LZLLPIGCIXMSRM-GIGQVBGESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(N2C[CH]3C[C]3(N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN
CACTVS 3.385Cc1c(N2C[C@H]3C[C@@]3(N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN
OpenEye OEToolkits 2.0.7Cc1c2c(cc(c1N3C[C@H]4C[C@]4(C3)N)F)C(=C(C(=O)N2C5CC5)F)CN
OpenEye OEToolkits 2.0.7Cc1c2c(cc(c1N3CC4CC4(C3)N)F)C(=C(C(=O)N2C5CC5)F)CN
ACDLabs 12.01c3(C)c2N(C1CC1)C(=O)C(=C(c2cc(c3N5CC4CC4(C5)N)F)CN)F
Name:7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one
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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