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BioLiP

PDB CCD ID: 448
Number of entries in BioLiP: 2
Chemical formula: C17 H17 F6 N5 O
InChI: InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1
InChIKey: FDEXEPZGMKFCTG-PSASIEDQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@H]1N(CCn2nc(nc12)C(F)(F)F)C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F
ACDLabs 10.04Fc1cc(c(F)cc1F)CC(N)CC(=O)N3C(c2nc(nn2CC3)C(F)(F)F)C
OpenEye OEToolkits 1.5.0C[C@@H]1c2nc(nn2CCN1C(=O)C[C@@H](Cc3cc(c(cc3F)F)F)N)C(F)(F)F
OpenEye OEToolkits 1.5.0CC1c2nc(nn2CCN1C(=O)CC(Cc3cc(c(cc3F)F)F)N)C(F)(F)F
CACTVS 3.341C[CH]1N(CCn2nc(nc12)C(F)(F)F)C(=O)C[CH](N)Cc3cc(F)c(F)cc3F
Name:(2R)-4-[(8R)-8-METHYL-2-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRAZIN-7(8H)-YL]-4-OXO-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-AMINE
ChEMBL: CHEMBL250787
DrugBank: DB07081
ZINC: ZINC000013982511
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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