SEQ2FUN

BioLiP

PDB CCD ID: A1EJR
Number of entries in BioLiP: 0
Chemical formula: C36 H38 Br N5 O8
InChI: InChI=1S/C36H38BrN5O8/c1-21-15-24(33(28(37)16-21)50-20-32(44)45)11-10-22-6-8-23(9-7-22)17-26(19-31(43)39-2)40-34(46)25-12-13-27-30(18-25)41-42(35(27)47)14-4-3-5-29(38)36(48)49/h6-9,12-13,15-16,18,26,29,41H,3-5,14,17,19-20,38H2,1-2H3,(H,39,43)(H,40,46)(H,44,45)(H,48,49)/t26-,29+/m1/s1
InChIKey: MYHCFJZZMJPMDZ-UHSQPCAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1)Br)OCC(=O)O)C#Cc2ccc(cc2)CC(CC(=O)NC)NC(=O)c3ccc4c(c3)NN(C4=O)CCCCC(C(=O)O)N
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1)Br)OCC(=O)O)C#Cc2ccc(cc2)C[C@H](CC(=O)NC)NC(=O)c3ccc4c(c3)NN(C4=O)CCCC[C@@H](C(=O)O)N
CACTVS 3.385CNC(=O)C[CH](Cc1ccc(cc1)C#Cc2cc(C)cc(Br)c2OCC(O)=O)NC(=O)c3ccc4c(NN(CCCC[CH](N)C(O)=O)C4=O)c3
CACTVS 3.385CNC(=O)C[C@@H](Cc1ccc(cc1)C#Cc2cc(C)cc(Br)c2OCC(O)=O)NC(=O)c3ccc4c(NN(CCCC[C@H](N)C(O)=O)C4=O)c3
Name:(2S)-2-azanyl-6-[6-[[(2R)-1-[4-[2-[3-bromanyl-2-(2-hydroxy-2-oxoethyloxy)-5-methyl-phenyl]ethynyl]phenyl]-4-(methylamino)-4-oxidanylidene-butan-2-yl]carbamoyl]-3-oxidanylidene-1H-indazol-2-yl]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).