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BioLiP

PDB CCD ID: A1A08
Number of entries in BioLiP: 1
Chemical formula: C28 H30 F3 N3 O2 S
InChI: InChI=1S/C28H30F3N3O2S/c29-28(30,31)27(36)34-24(17-21-9-3-1-4-10-21)20-37-25(18-22-11-5-2-6-12-22)26(35)33-16-8-14-23-13-7-15-32-19-23/h1-7,9-13,15,19,24-25H,8,14,16-18,20H2,(H,33,35)(H,34,36)/t24-,25+/m0/s1
InChIKey: XEMIEHOJAVNCBX-LOSJGSFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)C(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
ACDLabs 12.01FC(F)(F)C(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1
CACTVS 3.385FC(F)(F)C(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)C(F)(F)F
Name:(2R)-3-phenyl-2-{[(2S)-3-phenyl-2-(2,2,2-trifluoroacetamido)propyl]sulfanyl}-N-[3-(pyridin-3-yl)propyl]propanamide
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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