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BioLiP

PDB CCD ID: 7T5
Number of entries in BioLiP: 1
Chemical formula: C30 H35 F N4 O3
InChI: InChI=1S/C30H35FN4O3/c1-19(2)30(38)35-18-25(34-29(37)27-14-24(31)16-32-27)15-26(35)17-33-28(36)23-12-10-22(11-13-23)9-8-21-6-4-20(3)5-7-21/h4-7,10-13,19,24-27,32H,14-18H2,1-3H3,(H,33,36)(H,34,37)/t24-,25+,26+,27-/m0/s1
InChIKey: JWAHLGPUOAMWDB-YAOOYPAMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C(C)C)NC(=O)[C@@H]4C[C@@H](CN4)F
CACTVS 3.385CC(C)C(=O)N1C[CH](C[CH]1CNC(=O)c2ccc(cc2)C#Cc3ccc(C)cc3)NC(=O)[CH]4C[CH](F)CN4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C#Cc2ccc(cc2)C(=O)NCC3CC(CN3C(=O)C(C)C)NC(=O)C4CC(CN4)F
CACTVS 3.385CC(C)C(=O)N1C[C@@H](C[C@@H]1CNC(=O)c2ccc(cc2)C#Cc3ccc(C)cc3)NC(=O)[C@@H]4C[C@H](F)CN4
Name:(2S,4S)-4-fluoranyl-N-[(3R,5R)-5-[[[4-[2-(4-methylphenyl)ethynyl]phenyl]carbonylamino]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]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)(download the PDF file).
  • 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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