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- ChemComp-2B8: (5R)-5-(3-aminopropyl)-1-propyl-4,5,6,7-tetrahydro-1H-benzimidazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2B8
NameName: (5R)-5-(3-aminopropyl)-1-propyl-4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylic acid

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Chemical information

Composition
Formula: C14H23N3O2 / Number of atoms: 42 / Formula weight: 265.351 / Formal charge: 0
Others

4p10

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2B8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4P10
History
Create componentMar 19, 2014
Initial releaseAug 13, 2014
Modify descriptorSep 5, 2014
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 12.01O=C(O)C2(CCc1c(ncn1CCC)C2)CCCN
CACTVS 3.385CCCn1cnc2C[C](CCCN)(CCc12)C(O)=O
OpenEye OEToolkits 1.9.2CCCn1cnc2c1CCC(C2)(CCCN)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCCn1cnc2C[C@@](CCCN)(CCc12)C(O)=O
OpenEye OEToolkits 1.9.2CCCn1cnc2c1CC[C@@](C2)(CCCN)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H23N3O2/c1-2-8-17-10-16-11-9-14(13(18)19,5-3-7-15)6-4-12(11)17/h10H,2-9,15H2,1H3,(H,18,19)/t14-/m1/s1

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InChIKey

InChI 1.03DPDWQELEXVLQSO-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-5-(3-aminopropyl)-1-propyl-4,5,6,7-tetrahydro-1H-benzimidazole-5-carboxylic acid
OpenEye OEToolkits 1.9.2(5R)-5-(3-azanylpropyl)-1-propyl-6,7-dihydro-4H-benzimidazole-5-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4p10:
pro-carboxypeptidase U In Complex With 5-(3-aminopropyl)-1-propyl-6,7-dihydro-4H-benzimidazole-5-carboxylic acid

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