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- ChemComp-CP4: BIS[5-CHLORO-1H-INDOL-2-YL-CARBONYL-AMINOETHYL]-ETHYLENE GLYCOL -

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Basic information

EntryDatabase: PDB chemical components / ID: CP4
NameName: bis[5-chloro-1H-indol-2-yl-carbonyl-aminoethyl]-ethylene glycol
Synonyms: CP-526423; 1,2-BIS(2-(5-CHLOROINDOLE-2-CARBONYLAMINO)ETHOXY)ETHANE

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Chemical information

Composition
Formula: C24H24Cl2N4O4 / Number of atoms: 58 / Formula weight: 503.378 / Formal charge: 0
Others

1em6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CP4 / Model coordinates PDB-ID: 1EM6
History
Create componentMar 22, 2000
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 10.04Clc1cc2cc(nc2cc1)C(=O)NCCOCCOCCNC(=O)c4cc3cc(Cl)ccc3n4
CACTVS 3.341Clc1ccc2[nH]c(cc2c1)C(=O)NCCOCCOCCNC(=O)c3[nH]c4ccc(Cl)cc4c3
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)cc([nH]2)C(=O)NCCOCCOCCNC(=O)c3cc4cc(ccc4[nH]3)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1ccc2[nH]c(cc2c1)C(=O)NCCOCCOCCNC(=O)c3[nH]c4ccc(Cl)cc4c3
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)cc([nH]2)C(=O)NCCOCCOCCNC(=O)c3cc4cc(ccc4[nH]3)Cl

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InChI

InChI 1.03InChI=1S/C24H24Cl2N4O4/c25-17-1-3-19-15(11-17)13-21(29-19)23(31)27-5-7-33-9-10-34-8-6-28-24(32)22-14-16-12-18(26)2-4-20(16)30-22/h1-4,11-14,29-30H,5-10H2,(H,27,31)(H,28,32)

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InChIKey

InChI 1.03MWWXABBBAPKJDX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(5-chloro-1H-indole-2-carboxamide)
OpenEye OEToolkits 1.5.05-chloro-N-[2-[2-[2-[(5-chloro-1H-indol-2-yl)carbonylamino]ethoxy]ethoxy]ethyl]-1H-indole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1em6:
HUMAN LIVER GLYCOGEN PHOSPHORYLASE A COMPLEXED WITH GLCNAC AND CP-526,423

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