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BioLiP

PDB CCD ID: EQM
Number of entries in BioLiP: 2
Chemical formula: C36 H52 Br N5 O6
InChI: InChI=1S/C36H52BrN5O6/c1-9-21-38-30(43)28(34(2,3)4)39-32(45)36(47,23-25-14-11-10-12-15-25)20-13-22-42(24-26-16-18-27(37)19-17-26)41-31(44)29(35(5,6)7)40-33(46)48-8/h9-12,14-19,28-29,47H,1,13,20-24H2,2-8H3,(H,38,43)(H,39,45)(H,40,46)(H,41,44)/t28-,29-,36-/m1/s1
InChIKey: SCBLWEFHRVDOAJ-DFNFTQNPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccccc1)C(=O)N[CH](C(=O)NCC=C)C(C)(C)C)Cc2ccc(Br)cc2)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)Br)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc2ccccc2)O
CACTVS 3.370COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H](C(=O)NCC=C)C(C)(C)C)Cc2ccc(Br)cc2)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)Br)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc2ccccc2)O
Name:
ZINC: ZINC000098208843
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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