SEQ2FUN

BioLiP

PDB CCD ID: A1D8D
Number of entries in BioLiP: 4
Chemical formula: C26 H28 Br N5 O6
InChI: InChI=1S/C26H28BrN5O6/c1-26(2,3)16-4-14(5-17(27)8-16)21(24(37)38)13-32(22(35)10-28)23(36)15-6-18(9-19(33)7-15)31-25-29-11-20(34)12-30-25/h4-9,11-12,21,33-34H,10,13,28H2,1-3H3,(H,37,38)(H,29,30,31)/t21-/m1/s1
InChIKey: HZJOPOJFLMXGKA-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)c1cc(Br)cc(c1)[CH](CN(C(=O)CN)C(=O)c2cc(O)cc(Nc3ncc(O)cn3)c2)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(cc(c1)Br)C(CN(C(=O)CN)C(=O)c2cc(cc(c2)O)Nc3ncc(cn3)O)C(=O)O
CACTVS 3.385CC(C)(C)c1cc(Br)cc(c1)[C@@H](CN(C(=O)CN)C(=O)c2cc(O)cc(Nc3ncc(O)cn3)c2)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)(C)c1cc(cc(c1)Br)[C@@H](CN(C(=O)CN)C(=O)c2cc(cc(c2)O)Nc3ncc(cn3)O)C(=O)O
Name:(2~{S})-3-[2-azanylethanoyl-[3-oxidanyl-5-[(5-oxidanylpyrimidin-2-yl)amino]phenyl]carbonyl-amino]-2-(3-bromanyl-5-~{tert}-butyl-phenyl)propanoic 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).