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BioLiP

PDB CCD ID: A49
Number of entries in BioLiP: 1
Chemical formula: C23 H30 F3 N3 O3
InChI: InChI=1S/C23H30F3N3O3/c1-21(32,23(24,25)26)16-4-2-15(3-5-16)19(30)29(17-6-7-17)18-8-12-28(13-9-18)14-22(10-11-22)20(27)31/h2-5,17-18,32H,6-14H2,1H3,(H2,27,31)/t21-/m0/s1
InChIKey: FAVXIEFZKPJZRT-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(N)=O)C(F)(F)F
CACTVS 3.341C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(N)=O)C(F)(F)F
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(=O)N)(C(F)(F)F)O
ACDLabs 10.04FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C3CCN(CC2(C(=O)N)CC2)CC3)C4CC4)C
OpenEye OEToolkits 1.5.0C[C@](c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(=O)N)(C(F)(F)F)O
Name:N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
ChEMBL: CHEMBL453620
DrugBank: DB07316
ZINC: ZINC000037868583
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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