SEQ2FUN

BioLiP

PDB CCD ID: A1EJS
Number of entries in BioLiP: 0
Chemical formula: C33 H34 F N9 O6
InChI: InChI=1S/C33H34FN9O6/c1-43-13-12-37-30(43)19-7-5-6-18(14-19)16-38-33-39-17-24(29(42-33)41-23-15-20(34)9-10-21(23)32(48)49-2)40-26-25(27(44)28(26)45)36-11-4-3-8-22(35)31(46)47/h5-7,9-10,12-15,17,22,36,40H,3-4,8,11,16,35H2,1-2H3,(H,46,47)(H2,38,39,41,42)/t22-/m0/s1
InChIKey: WBHWAJOSOYMMBR-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)c1ccc(F)cc1Nc2nc(NCc3cccc(c3)c4nccn4C)ncc2NC5=C(NCCCC[CH](N)C(O)=O)C(=O)C5=O
OpenEye OEToolkits 2.0.7Cn1ccnc1c2cccc(c2)CNc3ncc(c(n3)Nc4cc(ccc4C(=O)OC)F)NC5=C(C(=O)C5=O)NCCCC[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.7Cn1ccnc1c2cccc(c2)CNc3ncc(c(n3)Nc4cc(ccc4C(=O)OC)F)NC5=C(C(=O)C5=O)NCCCCC(C(=O)O)N
CACTVS 3.385COC(=O)c1ccc(F)cc1Nc2nc(NCc3cccc(c3)c4nccn4C)ncc2NC5=C(NCCCC[C@H](N)C(O)=O)C(=O)C5=O
Name:(2S)-2-azanyl-6-[[2-[[4-[(5-fluoranyl-2-methoxycarbonyl-phenyl)amino]-2-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrimidin-5-yl]amino]-3,4-bis(oxidanylidene)cyclobuten-1-yl]amino]hexanoic acid
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).