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- ChemComp-14A: N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: 14A
NameName: N-allyl-5-amidinoaminooxy-propyloxy-3-chloro-N-cyclopentylbenzamide

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Chemical information

Composition
Formula: C19H27ClN4O3 / Number of atoms: 54 / Formula weight: 394.896 / Formal charge: 0
Others

1t4v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 14A / Model coordinates PDB-ID: 1T4V
History
Create componentFeb 2, 2005
Modify descriptorJun 4, 2011
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 10.04O=C(N(C\C=C)C1CCCC1)c2cc(OCCCONC(=[N@H])N)cc(Cl)c2
CACTVS 3.341NC(=N)NOCCCOc1cc(Cl)cc(c1)C(=O)N(CC=C)C2CCCC2
OpenEye OEToolkits 1.5.0C=CCN(C1CCCC1)C(=O)c2cc(cc(c2)Cl)OCCCONC(=N)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)NOCCCOc1cc(Cl)cc(c1)C(=O)N(CC=C)C2CCCC2
OpenEye OEToolkits 1.5.0C=CCN(C1CCCC1)C(=O)c2cc(cc(c2)Cl)OCCCONC(=N)N

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InChI

InChI 1.03InChI=1S/C19H27ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16H,1,3-10H2,(H4,21,22,23)

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InChIKey

InChI 1.03XWIUMAPBZWNFNV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-[3-(carbamimidamidooxy)propoxy]-5-chloro-N-cyclopentyl-N-prop-2-en-1-ylbenzamide
OpenEye OEToolkits 1.5.03-(3-carbamimidamidooxypropoxy)-5-chloro-N-cyclopentyl-N-prop-2-enyl-benzamide

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PDB entries

Showing all 1 items

PDB-1t4v:
Crystal Structure Analysis of a novel Oxyguanidine bound to Thrombin

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