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- ChemComp-HP2: HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: HP2
NameName: hydroxypyrrole-imidazole-pyrrole polyamide
Synonyms: IMIDAZOLE-PYRROLE-HYDROXYPYRROLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE

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Chemical information

Composition
Formula: C31H41N11O6 / Number of atoms: 89 / Formula weight: 663.727 / Formal charge: 0
Others

1cvx

XPP

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HP2 / Model coordinates PDB-ID: 1CVX / Replaces: XPP
History
Create componentJul 25, 2000
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / ZINC / 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 10.04O=C(Nc3cc(C(=O)Nc2c(O)c(C(=O)Nc1cc(C(=O)NCCC(=O)NCCCN(C)C)n(c1)C)n(c2)C)n(c3)C)c4nccn4C
CACTVS 3.341CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2n(C)cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)c2O)cn1C
OpenEye OEToolkits 1.5.0Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(c3O)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN(C)C)C

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SMILES CANONICAL

CACTVS 3.341CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2n(C)cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)c2O)cn1C
OpenEye OEToolkits 1.5.0Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(c3O)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN(C)C)C

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InChI

InChI 1.03InChI=1S/C31H41N11O6/c1-38(2)12-7-9-32-24(43)8-10-34-28(45)22-14-19(16-40(22)4)35-30(47)25-26(44)21(18-42(25)6)37-29(46)23-15-20(17-41(23)5)36-31(48)27-33-11-13-39(27)3/h11,13-18,44H,7-10,12H2,1-6H3,(H,32,43)(H,34,45)(H,35,47)(H,36,48)(H,37,46)

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InChIKey

InChI 1.03WNWMZSNXDXZKBO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(5-{[5-({5-[(3-{[3-(dimethylamino)propyl]amino}-3-oxopropyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-4-hydroxy-1-methyl-1H-pyrrol-3-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-1-methyl-1H-imidazole-2-carboxamide
OpenEye OEToolkits 1.5.0N-[5-[[5-[[5-[[3-(3-dimethylaminopropylamino)-3-oxo-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-4-hydroxy-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-imidazole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1cvx:
CRYSTAL STRUCTURE OF POLYAMIDE DIMER (IMPYHPPYBETADP)2 BOUND TO B-DNA DECAMER CCAGATCTGG

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