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- ChemComp-427: (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 427
NameName: (R)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)phenyl)guanidine

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Chemical information

Composition
Formula: C10H14BN3O3 / Number of atoms: 31 / Formula weight: 235.047 / Formal charge: 0
Others

1zmn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 427 / Model coordinates PDB-ID: 1ZMN
History
Create componentJun 2, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04OCC1OB(OC1)c2ccc(NC(=[N@H])N)cc2
CACTVS 3.341NC(=N)Nc1ccc(cc1)B2OC[CH](CO)O2
OpenEye OEToolkits 1.5.0[H]N=C(N)Nc1ccc(cc1)B2OCC(O2)CO

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SMILES CANONICAL

CACTVS 3.341NC(=N)Nc1ccc(cc1)B2OC[C@@H](CO)O2
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/Nc1ccc(cc1)B2OC[C@H](O2)CO

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InChI

InChI 1.03InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1

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InChIKey

InChI 1.03PTRUIYBNRUNGLM-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine
OpenEye OEToolkits 1.5.01-[4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl]guanidine

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PDB entries

Showing all 1 items

PDB-1zmn:
Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with (R)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)phenyl)guanidine

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