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BioLiP

PDB CCD ID: 565
Number of entries in BioLiP: 2
Chemical formula: C16 H20 F3 N3 O2
InChI: InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1
InChIKey: SWKGZJAAGSVROJ-MWLCHTKSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C(=O)NCCCN1C(=O)CC(Cc2cc(c(cc2F)F)F)N
CACTVS 3.341C[CH]1N(CCCNC1=O)C(=O)C[CH](N)Cc2cc(F)c(F)cc2F
OpenEye OEToolkits 1.5.0C[C@@H]1C(=O)NCCCN1C(=O)C[C@@H](Cc2cc(c(cc2F)F)F)N
ACDLabs 10.04O=C(N1C(C(=O)NCCC1)C)CC(N)Cc2cc(F)c(F)cc2F
CACTVS 3.341C[C@H]1N(CCCNC1=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F
Name:(3R)-4-[(3R)-3-AMINO-4-(2,4,5-TRIFLUOROPHENYL)BUTANOYL]-3-METHYL-1,4-DIAZEPAN-2-ONE
ChEMBL: CHEMBL385711
DrugBank: DB07154
ZINC: ZINC000003949268
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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