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- ChemComp-1SZ: N-[5-[[4-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1SZ
NameName: 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- ...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
Synonyms: PYRROLE-IMIDAZOLE POLYAMIDE

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Chemical information

Composition
Formula: C58H71N21O10 / Number of atoms: 160 / Formula weight: 1222.319 / Formal charge: 0
Others

1m18

IMT

PYB

IMT

PYB

ABU

PYB

PYB

PYB

PYB

BAL

DIB

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1SZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1M18
Subcomponent: IMT, PYB, IMT, PYB, ABU, PYB, PYB, PYB, PYB, BAL, DIB
History
Create componentJul 8, 2013
Initial releaseJul 17, 2013
Modify descriptorSep 5, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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
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
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

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SMILES CANONICAL

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
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

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03TUWUDTOJENRSJG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(5-{[4-({5-[(5-{[5-({5-[(3-{[3-(dimethylamino)propyl]amino}-3-oxopropyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}amino)-4-oxobutyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-1-methyl-4-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-imidazole-2-carboxamide
OpenEye OEToolkits 1.9.2N-[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

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PDB entries

Showing all 1 items

PDB-1m18:
LIGAND BINDING ALTERS THE STRUCTURE AND DYNAMICS OF NUCLEOSOMAL DNA

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