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BioLiP

PDB CCD ID: E39
Number of entries in BioLiP: 1
Chemical formula: C14 H16 F N3
InChI: InChI=1S/C14H16FN3/c1-9(2)18-13-5-3-4-11(15)10(13)6-14(18)12-7-16-8-17-12/h3-5,7-9,14H,6H2,1-2H3,(H,16,17)/t14-/m0/s1
InChIKey: BIAKLJFRJUFBQE-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)N1c2cccc(c2CC1c3cnc[nH]3)F
CACTVS 3.385CC(C)N1[C@@H](Cc2c(F)cccc12)c3[nH]cnc3
CACTVS 3.385CC(C)N1[CH](Cc2c(F)cccc12)c3[nH]cnc3
OpenEye OEToolkits 2.0.7CC(C)N1c2cccc(c2C[C@H]1c3cnc[nH]3)F
Name:(2~{S})-4-fluoranyl-2-(1~{H}-imidazol-5-yl)-1-propan-2-yl-2,3-dihydroindole
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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