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BioLiP

PDB CCD ID: M8Y
Number of entries in BioLiP: 2
Chemical formula: C36 H50 Br N5 O6
InChI: InChI=1S/C36H50BrN5O6/c1-24(2)29-31(43)38-20-8-7-10-25-11-13-26(14-12-25)22-36(47,33(45)39-29)19-9-21-42(23-27-15-17-28(37)18-16-27)41-32(44)30(35(3,4)5)40-34(46)48-6/h7-8,11-18,24,29-30,47H,9-10,19-23H2,1-6H3,(H,38,43)(H,39,45)(H,40,46)(H,41,44)/b8-7-/t29-,30+,36+/m0/s1
InChIKey: BWYPGXCADMHJEF-MFVTUPNBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)C1C(=O)NCC=CCc2ccc(cc2)CC(C(=O)N1)(CCCN(Cc3ccc(cc3)Br)NC(=O)C(C(C)(C)C)NC(=O)OC)O
OpenEye OEToolkits 1.7.6CC(C)[C@H]1C(=O)NC/C=C\Cc2ccc(cc2)C[C@@](C(=O)N1)(CCCN(Cc3ccc(cc3)Br)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O
CACTVS 3.370COC(=O)N[C@H](C(=O)NN(CCC[C@@]1(O)Cc2ccc(C\C=C/CNC(=O)[C@@H](NC1=O)C(C)C)cc2)Cc3ccc(Br)cc3)C(C)(C)C
CACTVS 3.370COC(=O)N[CH](C(=O)NN(CCC[C]1(O)Cc2ccc(CC=CCNC(=O)[CH](NC1=O)C(C)C)cc2)Cc3ccc(Br)cc3)C(C)(C)C
Name:
ChEMBL: CHEMBL3086263
ZINC: ZINC000098209160
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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