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BioLiP

PDB CCD ID: 7S2
Number of entries in BioLiP: 1
Chemical formula: C28 H34 N4 O4
InChI: InChI=1S/C28H34N4O4/c1-18(2)28(36)32-17-22(31-26(34)24-14-23(33)16-29-24)13-25(32)27(35)30-15-21-11-9-20(10-12-21)6-4-3-5-19-7-8-19/h9-12,18-19,22-25,29,33H,7-8,13-17H2,1-2H3,(H,30,35)(H,31,34)/t22-,23-,24+,25-/m1/s1
InChIKey: YZLBDXYDHITEKM-ZKGSSEMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#CC#CC3CC3)NC(=O)[C@@H]4C[C@@H](O)CN4
OpenEye OEToolkits 2.0.7CC(C)C(=O)N1CC(CC1C(=O)NCc2ccc(cc2)C#CC#CC3CC3)NC(=O)C4CC(CN4)O
CACTVS 3.385CC(C)C(=O)N1C[CH](C[CH]1C(=O)NCc2ccc(cc2)C#CC#CC3CC3)NC(=O)[CH]4C[CH](O)CN4
OpenEye OEToolkits 2.0.7CC(C)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc2ccc(cc2)C#CC#CC3CC3)NC(=O)[C@@H]4C[C@H](CN4)O
Name:(2R,4R)-N-[[4-(4-cyclopropylbuta-1,3-diynyl)phenyl]methyl]-1-(2-methylpropanoyl)-4-[[(2S,4R)-4-oxidanylpyrrolidin-2-yl]carbonylamino]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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