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- ChemComp-768: (2R)-1-(2,4-dichlorophenoxy)-3-[(2E)-2-imino-3-(2-piperidin-1-yle... -

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Basic information

EntryDatabase: PDB chemical components / ID: 768
NameName: (2R)-1-(2,4-dichlorophenoxy)-3-[(2E)-2-imino-3-(2-piperidin-1-ylethyl)-2,3-dihydro-1H-benzimidazol-1-yl]propan-2-ol
Synonyms: 1-(2,4-dichlorophenoxy)-3-{2-imino-3-[2-(1-piperidinyl)ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}-2-propanol

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Chemical information

Composition
Formula: C23H28Cl2N4O2 / Number of atoms: 59 / Formula weight: 463.4 / Formal charge: 0
Others

3hnb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 768 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HNB
History
Create componentJun 2, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04Clc4ccc(OCC(O)CN1c3ccccc3N(C1=[N@H])CCN2CCCCC2)c(Cl)c4
CACTVS 3.341O[CH](COc1ccc(Cl)cc1Cl)CN2C(=N)N(CCN3CCCCC3)c4ccccc24
OpenEye OEToolkits 1.5.0[H]N=C1N(c2ccccc2N1CC(COc3ccc(cc3Cl)Cl)O)CCN4CCCCC4

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SMILES CANONICAL

CACTVS 3.341O[C@@H](COc1ccc(Cl)cc1Cl)CN2C(=N)N(CCN3CCCCC3)c4ccccc24
OpenEye OEToolkits 1.5.0[H]/N=C/1\N(c2ccccc2N1C[C@H](COc3ccc(cc3Cl)Cl)O)CCN4CCCCC4

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InChI

InChI 1.03InChI=1S/C23H28Cl2N4O2/c24-17-8-9-22(19(25)14-17)31-16-18(30)15-29-21-7-3-2-6-20(21)28(23(29)26)13-12-27-10-4-1-5-11-27/h2-3,6-9,14,18,26,30H,1,4-5,10-13,15-16H2/b26-23+/t18-/m1/s1

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InChIKey

InChI 1.03QMRFKZWWZBZQKJ-MVXIZWJUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-1-(2,4-dichlorophenoxy)-3-[(2E)-2-imino-3-(2-piperidin-1-ylethyl)-2,3-dihydro-1H-benzimidazol-1-yl]propan-2-ol
OpenEye OEToolkits 1.5.0(2R)-1-(2,4-dichlorophenoxy)-3-[2-imino-3-(2-piperidin-1-ylethyl)benzimidazol-1-yl]propan-2-ol

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PDB entries

Showing all 1 items

PDB-3hnb:
Factor VIII Trp2313-His2315 segment is involved in membrane binding as shown by crystal structure of complex between factor VIII C2 domain and an inhibitor

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