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- ChemComp-J08: 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmeth... -

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Basic information

EntryDatabase: PDB chemical components / ID: J08
NameName: 4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide

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Chemical information

Composition
Formula: C23H22N6O / Number of atoms: 52 / Formula weight: 398.46 / Formal charge: 0
Others

6qfe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J08 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QFE
History
Create componentJan 10, 2019
Initial releaseMay 8, 2019
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

CACTVS 3.385NC(=N)c1ccc(NCc2[nH]c(cn2)c3ccccc3)cc1OCc4cccnc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cnc([nH]2)CNc3ccc(c(c3)OCc4cccnc4)C(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1ccc(NCc2[nH]c(cn2)c3ccccc3)cc1OCc4cccnc4
OpenEye OEToolkits 2.0.6[H]/N=C(/c1ccc(cc1OCc2cccnc2)NCc3[nH]c(cn3)c4ccccc4)\N

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InChI

InChI 1.03InChI=1S/C23H22N6O/c24-23(25)19-9-8-18(11-21(19)30-15-16-5-4-10-26-12-16)27-14-22-28-13-20(29-22)17-6-2-1-3-7-17/h1-13,27H,14-15H2,(H3,24,25)(H,28,29)

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InChIKey

InChI 1.03ZDLCAMFQMDNCSU-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-6qfe:
Crystal Structure of Human Kallikrein 5 in complex with GSK144

PDB-6qff:
Crystal Structure of Human Kallikrein 6 in complex with GSK144

PDB-6qfg:
Crystal Structure of Human Kallikrein 6 (I218Y) in complex with GSK144

PDB-6qfh:
Crystal Structure of Human Kallikrein 6 (N217D/I218Y/K224R) in complex with GSK144.

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