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- ChemComp-678: (3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-BROMO-4-OXIDOPHENYL)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 678
NameName: (3-{5-[amino(iminio)methyl]-1H-indol-2-yl}-5-bromo-4-oxidophenyl)acetate
Synonyms: CRA_9678

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Chemical information

Composition
Formula: C17H13BrN3O3 / Number of atoms: 37 / Formula weight: 387.207 / Formal charge: -1
Others

1o3l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 678 / Model coordinates PDB-ID: 1O3L
History
Create componentMar 14, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / PubChem / 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-]C(=O)Cc3cc(c2cc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c(Br)c3
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cc(CC([O-])=O)cc(Br)c3[O-]
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)cc([nH]2)c3cc(cc(c3[O-])Br)CC(=O)[O-]

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SMILES CANONICAL

CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cc(CC([O-])=O)cc(Br)c3[O-]
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)cc([nH]2)c3cc(cc(c3[O-])Br)CC(=O)[O-]

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InChI

InChI 1.03InChI=1S/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)/p-1

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InChIKey

InChI 1.03VIZNZQTZRMTYPZ-UHFFFAOYSA-M

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SYSTEMATIC NAME

ACDLabs 10.04(3-{5-[amino(iminio)methyl]-1H-indol-2-yl}-5-bromo-4-oxidophenyl)acetate
OpenEye OEToolkits 1.5.02-[3-[5-(amino-azaniumylidene-methyl)-1H-indol-2-yl]-5-bromo-4-oxido-phenyl]ethanoate

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PDB entries

Showing all 1 items

PDB-1o3l:
Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors

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