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- ChemComp-974: 1-[2-[5-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 974
NameName: 1-[2-[5-[amino(imino)methyl]-2-hydroxyphenoxy]-6-[3-(4,5-dihydro-1-methyl-1H-imidazol-2-yl)phenoxy] pyridin-4-yl]piperidine-3-carboxylic acid
Synonyms: ZK-806974

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Chemical information

Composition
Formula: C28H27F2N6O5 / Number of atoms: 68 / Formula weight: 565.548 / Formal charge: 1
Others

1qb1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 974 / Model coordinates PDB-ID: 1QB1
History
Create componentJul 8, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04Fc4c(c(F)c(Oc1cc(C(=[N@H])N)ccc1O)[nH+]c4Oc3cc(c2nccn2C)ccc3)N5CC(C(=O)O)CCC5
CACTVS 3.341Cn1ccnc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N)=N)c(F)c(N5CCC[CH](C5)C(O)=O)c3F)c2
OpenEye OEToolkits 1.5.0Cn1ccnc1c2cccc(c2)Oc3c(c(c(c([nH+]3)Oc4cc(ccc4O)C(=N)N)F)N5CCCC(C5)C(=O)O)F

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SMILES CANONICAL

CACTVS 3.341Cn1ccnc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N)=N)c(F)c(N5CCC[C@H](C5)C(O)=O)c3F)c2
OpenEye OEToolkits 1.5.0Cn1ccnc1c2cccc(c2)Oc3c(c(c(c([nH+]3)Oc4cc(ccc4O)C(=N)N)F)N5CCC[C@H](C5)C(=O)O)F

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InChI

InChI 1.03InChI=1S/C28H26F2N6O5/c1-35-11-9-33-25(35)16-4-2-6-18(12-16)40-26-21(29)23(36-10-3-5-17(14-36)28(38)39)22(30)27(34-26)41-20-13-15(24(31)32)7-8-19(20)37/h2,4,6-9,11-13,17,37H,3,5,10,14H2,1H3,(H3,31,32)(H,38,39)/p+1/t17-/m1/s1

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InChIKey

InChI 1.03PSJQZXADHMZXED-QGZVFWFLSA-O

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SYSTEMATIC NAME

ACDLabs 10.042-(5-carbamimidoyl-2-hydroxyphenoxy)-4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methyl-1H-imidazol-2-yl)phenoxy]pyridinium
OpenEye OEToolkits 1.5.0(3R)-1-[2-(5-carbamimidoyl-2-hydroxy-phenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]pyridin-1-ium-4-yl]piperidine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1qb1:
Bovine Trypsin with 1-[2-[5-[amino(imino)methyl]-2-hydroxyphenoxy]-6-[3-(4,5-dihydro-1-methyl-1H-imidazol-2-yl)phenoxy]pyridin-4-yl]piperidine-3-carboxylic Acid (ZK-806974)

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