SEQ2FUN

BioLiP

PDB CCD ID: 9B9
Number of entries in BioLiP: 1
Chemical formula: C30 H35 F N4 O4
InChI: InChI=1S/C30H35FN4O4/c1-39-18-23-12-22(23)5-3-2-4-19-6-8-20(9-7-19)28(36)33-16-26-14-25(17-35(26)30(38)21-10-11-21)34-29(37)27-13-24(31)15-32-27/h6-9,21-27,32H,10-18H2,1H3,(H,33,36)(H,34,37)/t22-,23+,24+,25-,26-,27+/m1/s1
InChIKey: WSHJZKFMSGXGDG-MSXPJASTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCC1CC1C#CC#Cc2ccc(cc2)C(=O)NCC3CC(CN3C(=O)C4CC4)NC(=O)C5CC(CN5)F
CACTVS 3.385COC[CH]1C[CH]1C#CC#Cc2ccc(cc2)C(=O)NC[CH]3C[CH](CN3C(=O)C4CC4)NC(=O)[CH]5C[CH](F)CN5
OpenEye OEToolkits 2.0.7COC[C@@H]1C[C@H]1C#CC#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@@H](CN5)F
CACTVS 3.385COC[C@@H]1C[C@H]1C#CC#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@H](F)CN5
Name:(2S,4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((4-(((1R,2R)-2-(methoxymethyl)cyclopropyl)buta-1,3-diyn-1-yl)benzamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide;
(2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[4-[4-[(1R,2R)-2-(methoxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).