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- ChemComp-HP1: ~{N}-[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxidanyliden... -

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Basic information

EntryDatabase: PDB chemical components / ID: HP1
NameName: ~{N}-[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-4-oxidanyl-pyrrol-3-yl]-1-methyl-imidazole-2-carboxamide
Synonyms: IMIDAZOLE-HYDROXYPYRROLE-PYRROLE-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

407d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HP1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 407D
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationSep 17, 2018
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3n(C)cc(NC(=O)c4nccn4C)c3O)cn2C)cn1C
OpenEye OEToolkits 2.0.6Cn1ccnc1C(=O)Nc2cn(c(c2O)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)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)c3n(C)cc(NC(=O)c4nccn4C)c3O)cn2C)cn1C
OpenEye OEToolkits 2.0.6Cn1ccnc1C(=O)Nc2cn(c(c2O)C(=O)Nc3cc(n(c3)C)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)35-29(46)23-15-20(17-41(23)5)36-30(47)25-26(44)21(18-42(25)6)37-31(48)27-33-11-13-39(27)3/h11,13-18,44H,7-10,12H2,1-6H3,(H,32,43)(H,34,45)(H,35,46)(H,36,47)(H,37,48)

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InChIKey

InChI 1.03LNQWOHIRWNQTSI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-407d:
STRUCTURAL BASIS FOR RECOGNITION OF A-T AND T-A BASE PAIRS IN THE MINOR GROOVE OF B-DNA

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