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BioLiP

PDB CCD ID: 361
Number of entries in BioLiP: 2
Chemical formula: C16 H13 F3 N4
InChI: InChI=1S/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/t9-,13+/m1/s1
InChIKey: SOSYXEPELJIJHZ-RNCFNFMXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cncc2c1n3c(n2)C[C@@H]([C@H](C3)N)c4cc(c(cc4F)F)F
ACDLabs 10.04Fc1cc(c(F)cc1F)C4Cc3nc2cnccc2n3CC4N
OpenEye OEToolkits 1.5.0c1cncc2c1n3c(n2)CC(C(C3)N)c4cc(c(cc4F)F)F
CACTVS 3.341N[C@H]1Cn2c(C[C@@H]1c3cc(F)c(F)cc3F)nc4cnccc24
CACTVS 3.341N[CH]1Cn2c(C[CH]1c3cc(F)c(F)cc3F)nc4cnccc24
Name:(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo[1,2-a:4,5-c']dipyridin-7-amine
ChEMBL: CHEMBL1194345
DrugBank: DB07021
ZINC: ZINC000034809220
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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