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BioLiP

PDB CCD ID: 1SZ
Number of entries in BioLiP: 0
Chemical formula: C58 H71 N21 O10
InChI: InChI=1S/C58H71N21O10/c1-71(2)19-12-16-59-47(80)14-17-62-52(83)41-22-35(28-73(41)4)64-54(85)43-25-37(30-76(43)7)66-55(86)44-24-36(29-77(44)8)65-53(84)42-21-34(27-75(42)6)63-48(81)13-11-15-61-51(82)40-23-38(31-74(40)5)68-58(89)50-69-46(33-79(50)10)70-56(87)45-26-39(32-78(45)9)67-57(88)49-60-18-20-72(49)3/h18,20-33H,11-17,19H2,1-10H3,(H,59,80)(H,61,82)(H,62,83)(H,63,81)(H,64,85)(H,65,84)(H,66,86)(H,67,88)(H,68,89)(H,70,87)
InChIKey: TUWUDTOJENRSJG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6nc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
ACDLabs 12.01O=C(NCCCN(C)C)CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC(=O)c4cc(cn4C)NC(=O)CCCNC(=O)c5cc(cn5C)NC(=O)c8nc(NC(=O)c7cc(NC(=O)c6nccn6C)cn7C)cn8C
OpenEye OEToolkits 1.9.2Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(n3)C(=O)Nc4cc(n(c4)C)C(=O)NCCCC(=O)Nc5cc(n(c5)C)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)NCCCN(C)C)C
Name:N-[5-[[4-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4-oxidanylidene-butyl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]imidazole-2-carboxamide;
PYRROLE-IMIDAZOLE POLYAMIDE

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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