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BioLiP

PDB CCD ID: 277
Number of entries in BioLiP: 2
Chemical formula: C17 H30 F N3 O2
InChI: InChI=1S/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/t11-,13-,14-,15-,16-/m0/s1
InChIKey: BZFQBRSDORUYAB-YDMUCJKGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH]([CH](N)C(=O)N1CC[CH](F)C1)[CH]2CC[CH](CC2)N(C)C(C)=O
OpenEye OEToolkits 1.5.0C[C@@H](C1CCC(CC1)N(C)C(=O)C)[C@@H](C(=O)N2CC[C@@H](C2)F)N
OpenEye OEToolkits 1.5.0CC(C1CCC(CC1)N(C)C(=O)C)C(C(=O)N2CCC(C2)F)N
CACTVS 3.341C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@@H]2CC[C@H](CC2)N(C)C(C)=O
ACDLabs 10.04FC2CCN(C(=O)C(N)C(C)C1CCC(N(C(=O)C)C)CC1)C2
Name:N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE
ChEMBL: CHEMBL1229855
DrugBank: DB06939
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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