BioLiP

PDB

BioLiP

PDB CCD ID:

K4Z

Number of entries in BioLiP:

Chemical formula:

C58 H74 N22 O10

InChI:

InChI=1S/C58H72N22O10/c1-72(2)18-11-14-60-47(81)13-16-63-52(84)41-21-34(27-75(41)5)65-54(86)43-23-36(29-77(43)7)67-56(88)45-25-38(31-79(45)9)69-58(90)49-70-46(32-80(49)10)71-50(82)39(59)12-15-62-51(83)40-20-33(26-74(40)4)64-53(85)42-22-35(28-76(42)6)66-55(87)44-24-37(30-78(44)8)68-57(89)48-61-17-19-73(48)3/h17,19-32,39H,11-16,18,59H2,1-10H3,(H,60,81)(H,62,83)(H,63,84)(H,64,85)(H,65,86)(H,66,87)(H,67,88)(H,68,89)(H,69,90)(H,71,82)/p+2/t39-/m1/s1

InChIKey:

ZZDDBKPURCHKIT-LDLOPFEMSA-P

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCC[C@H](C(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C)[NH3+]
CACTVS 3.385	Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCC[CH]([NH3+])C(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C
OpenEye OEToolkits 2.0.7	Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(C(=O)Nc5cn(c(n5)C(=O)Nc6cc(n(c6)C)C(=O)Nc7cc(n(c7)C)C(=O)Nc8cc(n(c8)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C)[NH3+]
CACTVS 3.385	Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cc1C(=O)NCC[C@@H]([NH3+])C(=O)Nc5cn(C)c(n5)C(=O)Nc6cn(C)c(c6)C(=O)Nc7cn(C)c(c7)C(=O)Nc8cn(C)c(c8)C(=O)NCCC(=O)NCCC[NH+](C)C

Name:

3-[3-[[4-[[4-[[4-[[4-[[(2~{R})-2-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]butanoyl]amino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]propanoylamino]propyl-dimethyl-azanium

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).