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BioLiP

PDB CCD ID: 7PX
Number of entries in BioLiP: 2
Chemical formula: C29 H33 F N4 O3
InChI: InChI=1S/C29H33FN4O3/c1-19(2)29(37)34-18-24(33-27(35)25-14-23(30)17-31-25)15-26(34)28(36)32-16-22-12-10-21(11-13-22)9-8-20-6-4-3-5-7-20/h3-7,10-13,19,23-26,31H,14-18H2,1-2H3,(H,32,36)(H,33,35)/t23-,24+,25-,26+/m0/s1
InChIKey: VUQQJEHSKZCJDR-ROXDYWFKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(=O)N1CC(CC1C(=O)NCc2ccc(cc2)C#Cc3ccccc3)NC(=O)C4CC(CN4)F
CACTVS 3.385CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#Cc3ccccc3)NC(=O)[C@@H]4C[C@H](F)CN4
OpenEye OEToolkits 2.0.7CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#Cc3ccccc3)NC(=O)[C@@H]4C[C@@H](CN4)F
CACTVS 3.385CC(C)C(=O)N1C[CH](C[CH]1C(=O)NCc2ccc(cc2)C#Cc3ccccc3)NC(=O)[CH]4C[CH](F)CN4
Name:(2~{R},4~{R})-4-[[(2~{S},4~{S})-4-fluoranylpyrrolidin-2-yl]carbonylamino]-1-(2-methylpropanoyl)-~{N}-[[4-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide
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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