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BioLiP

PDB CCD ID: 3PJ
Number of entries in BioLiP: 2
Chemical formula: C28 H33 F3 N2 O3
InChI: InChI=1S/C28H33F3N2O3/c1-26(36,28(29,30)31)20-9-7-19(8-10-20)25(35)33(22-11-12-22)23-13-16-27(17-14-23,18-15-24(32)34)21-5-3-2-4-6-21/h2-10,22-23,36H,11-18H2,1H3,(H2,32,34)/t23-,26-,27-/m0/s1
InChIKey: GGXWRFSOCBTDDI-YGPDHOBYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(CCC(=O)N)c4ccccc4)(C(F)(F)F)O
OpenEye OEToolkits 1.7.0C[C@](c1ccc(cc1)C(=O)N(C2CC2)C3CCC(CC3)(CCC(=O)N)c4ccccc4)(C(F)(F)F)O
CACTVS 3.370C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)[CH]3CC[C](CC3)(CCC(N)=O)c4ccccc4)C(F)(F)F
CACTVS 3.370C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@H]3CC[C@](CC3)(CCC(N)=O)c4ccccc4)C(F)(F)F
ACDLabs 12.01FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C2CC2)C4CCC(c3ccccc3)(CC4)CCC(=O)N)C
Name:N-[trans-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide;
N-((1r,4S)-4-(3-amino-3-oxopropyl)-4-phenylcyclohexyl)-N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
ChEMBL: CHEMBL1642593
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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