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BioLiP

PDB CCD ID: 7VV
Number of entries in BioLiP: 1
Chemical formula: C18 H24 F N3 O
InChI: InChI=1S/C18H24FN3O/c1-11(2)17-16-7-4-12(10-22(16)18(20)21-17)8-13-9-14(23-3)5-6-15(13)19/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H2,20,21)/t12-/m0/s1
InChIKey: XJHGXEWMRNPZQE-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(F)c(C[C@@H]2CCc3n(C2)c(N)nc3C(C)C)c1
OpenEye OEToolkits 2.0.6CC(C)c1c2n(c(n1)N)CC(CC2)Cc3cc(ccc3F)OC
ACDLabs 12.01c3c(cc(CC2CCc1c(C(C)C)nc(n1C2)N)c(c3)F)OC
OpenEye OEToolkits 2.0.6CC(C)c1c2n(c(n1)N)C[C@@H](CC2)Cc3cc(ccc3F)OC
CACTVS 3.385COc1ccc(F)c(C[CH]2CCc3n(C2)c(N)nc3C(C)C)c1
Name:(6S)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
ZINC: ZINC000584905468
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)(download the PDF file).
  • 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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