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- ChemComp-CR3: 2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-(CYCLOPENTYLOXY)BENZE... -

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Basic information

EntryDatabase: PDB chemical components / ID: CR3
NameName: 2-{5-[amino(iminio)methyl]-1H-indol-2-yl}-6-(cyclopentyloxy)benzenolate
Synonyms: CRA_10433

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Chemical information

Composition
Formula: C20H21N3O2 / Number of atoms: 46 / Formula weight: 335.4 / Formal charge: 0
Others

1o2h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CR3 / Model coordinates PDB-ID: 1O2H
History
Create componentMar 14, 2003
Modify aromatic flagJun 4, 2011
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 10.04[O-]c4c(OC1CCCC1)cccc4c3cc2cc(ccc2n3)\C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(OC4CCCC4)c3[O-]
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)OC2CCCC2)[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N

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SMILES CANONICAL

CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cccc(OC4CCCC4)c3[O-]
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)OC2CCCC2)[O-])c3cc4cc(ccc4[nH]3)C(=[NH2+])N

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InChI

InChI 1.03InChI=1S/C20H21N3O2/c21-20(22)12-8-9-16-13(10-12)11-17(23-16)15-6-3-7-18(19(15)24)25-14-4-1-2-5-14/h3,6-11,14,23-24H,1-2,4-5H2,(H3,21,22)

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InChIKey

InChI 1.03CFSQPEBVGUSQII-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{5-[amino(iminio)methyl]-1H-indol-2-yl}-6-(cyclopentyloxy)phenolate
OpenEye OEToolkits 1.5.02-[5-(amino-azaniumylidene-methyl)-1H-indol-2-yl]-6-cyclopentyloxy-phenolate

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PDB entries

Showing all 1 items

PDB-1o2h:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

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