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BioLiP

PDB CCD ID: 6G8
Number of entries in BioLiP: 1
Chemical formula: C35 H42 F N5 O4
InChI: InChI=1S/C35H42FN5O4/c1-23-16-25(5-2-24-3-6-26(7-4-24)21-40-12-14-45-15-13-40)8-11-31(23)33(42)38-20-30-18-29(22-41(30)35(44)27-9-10-27)39-34(43)32-17-28(36)19-37-32/h3-4,6-8,11,16,27-30,32,37H,9-10,12-15,17-22H2,1H3,(H,38,42)(H,39,43)/t28-,29+,30+,32-/m0/s1
InChIKey: VANITAVOZBNWHX-TWXNZYBRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C(=O)NC[C@H]2C[C@H](CN2C(=O)C3CC3)NC(=O)[C@@H]4C[C@@H](CN4)F)C#Cc5ccc(cc5)CN6CCOCC6
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C(=O)NCC2CC(CN2C(=O)C3CC3)NC(=O)C4CC(CN4)F)C#Cc5ccc(cc5)CN6CCOCC6
CACTVS 3.385Cc1cc(ccc1C(=O)NC[C@H]2C[C@H](CN2C(=O)C3CC3)NC(=O)[C@@H]4C[C@H](F)CN4)C#Cc5ccc(CN6CCOCC6)cc5
CACTVS 3.385Cc1cc(ccc1C(=O)NC[CH]2C[CH](CN2C(=O)C3CC3)NC(=O)[CH]4C[CH](F)CN4)C#Cc5ccc(CN6CCOCC6)cc5
Name:(2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[2-methyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-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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