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BioLiP

PDB CCD ID: V27
Number of entries in BioLiP: 2
Chemical formula: C28 H30 F6 N2 O3
InChI: InChI=1S/C28H30F6N2O3/c1-18(37)35-14-12-20(13-15-35)24(38)36-16-23(25(2,17-36)21-6-4-3-5-7-21)19-8-10-22(11-9-19)26(39,27(29,30)31)28(32,33)34/h3-11,20,23,39H,12-17H2,1-2H3/t23-,25+/m0/s1
InChIKey: YXYVNJXYQMACDG-UKILVPOCSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC(C(F)(F)F)(c1ccc(cc1)C2C(CN(C2)C(C3CCN(C(=O)C)CC3)=O)(c4ccccc4)C)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(=O)N1CCC(CC1)C(=O)N2CC(C(C2)(C)c3ccccc3)c4ccc(cc4)C(C(F)(F)F)(C(F)(F)F)O
CACTVS 3.385CC(=O)N1CCC(CC1)C(=O)N2C[CH](c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[C](C)(C2)c4ccccc4
CACTVS 3.385CC(=O)N1CCC(CC1)C(=O)N2C[C@@H](c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[C@](C)(C2)c4ccccc4
OpenEye OEToolkits 2.0.7CC(=O)N1CCC(CC1)C(=O)N2C[C@H]([C@@](C2)(C)c3ccccc3)c4ccc(cc4)C(C(F)(F)F)(C(F)(F)F)O
Name:1-(4-{(3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carbonyl}piperidin-1-yl)ethan-1-one
ChEMBL: CHEMBL4753361
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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