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- ChemComp-688: 2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1H-IMI... -

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Basic information

EntryDatabase: PDB chemical components / ID: 688
NameName: 2-[amino(imino)methyl]-2-hydroxyphenoxy]-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
Synonyms: ZK-806688

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Chemical information

Composition
Formula: C22H17N5O5 / Number of atoms: 49 / Formula weight: 431.401 / Formal charge: 0
Others

1qbn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 688 / Model coordinates PDB-ID: 1QBN
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 10.04O=C(O)c2cc(nc(Oc1cc(C(=[N@H])N)ccc1O)c2)Oc3cccc(c3)c4nccn4
CACTVS 3.341NC(=N)c1ccc(O)c(Oc2cc(cc(Oc3cccc(c3)c4[nH]ccn4)n2)C(O)=O)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Oc2cc(cc(n2)Oc3cc(ccc3O)C(=N)N)C(=O)O)c4[nH]ccn4

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1ccc(O)c(Oc2cc(cc(Oc3cccc(c3)c4[nH]ccn4)n2)C(O)=O)c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Oc2cc(cc(n2)Oc3cc(ccc3O)C(=N)N)C(=O)O)c4[nH]ccn4

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InChI

InChI 1.03InChI=1S/C22H17N5O5/c23-20(24)12-4-5-16(28)17(9-12)32-19-11-14(22(29)30)10-18(27-19)31-15-3-1-2-13(8-15)21-25-6-7-26-21/h1-11,28H,(H3,23,24)(H,25,26)(H,29,30)

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InChIKey

InChI 1.03ILFWHJBPGCBXAY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
OpenEye OEToolkits 1.5.02-(5-carbamimidoyl-2-hydroxy-phenoxy)-6-[3-(1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1qbn:
Bovine Trypsin 2-[amino(imino)methyl]-2-hydroxyphenoxy]-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic Acid (ZK-806688) Complex

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