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BioLiP

PDB CCD ID: 872
Number of entries in BioLiP: 2
Chemical formula: C17 H19 F6 N3 O2
InChI: InChI=1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14?/m1/s1
InChIKey: RMDAPSXWBVPVOG-IAPIXIRKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCCNC(=O)C2CC(F)(F)F)N
CACTVS 3.341N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)Cc2cc(F)c(F)cc2F
ACDLabs 10.04O=C(N1C(C(=O)NCCC1)CC(F)(F)F)CC(N)Cc2cc(F)c(F)cc2F
CACTVS 3.341N[CH](CC(=O)N1CCCNC(=O)[CH]1CC(F)(F)F)Cc2cc(F)c(F)cc2F
OpenEye OEToolkits 1.5.0c1c(c(cc(c1F)F)F)CC(CC(=O)N2CCCNC(=O)C2CC(F)(F)F)N
Name:(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-(2,2,2-TRIFLUOROETHYL)-1,4-DIAZEPAN-2-ONE
ChEMBL: CHEMBL230910
DrugBank: DB07271
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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