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BioLiP Library

PDB CCD ID: D3E
Number of entries in BioLiP: 4
Chemical formula: C24 H27 F3 N2 O2
InChI: InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20-,23-/m0/s1
InChIKey: FLRYWTWLHWACRP-GRWTVWFQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)C(=O)N(C2CCC(CC2)c3cccnc3)C4CC4)(C(F)(F)F)O
OpenEye OEToolkits 1.5.0C[C@](c1ccc(cc1)C(=O)N(C2CCC(CC2)c3cccnc3)C4CC4)(C(F)(F)F)O
CACTVS 3.341C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC[C@H](CC3)c4cccnc4)C(F)(F)F
CACTVS 3.341C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)[CH]3CC[CH](CC3)c4cccnc4)C(F)(F)F
ACDLabs 10.04FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C2CC2)C4CCC(c3cccnc3)CC4)C
Name:N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
ChEMBL: CHEMBL452587
DrugBank: DB07619
ZINC: ZINC000100078683
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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