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- ChemComp-M6K: (4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: M6K
NameName: (4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid

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Chemical information

Composition
Formula: C17H23N5O3 / Number of atoms: 48 / Formula weight: 345.396 / Formal charge: 0
Others

7u9v

Type: non-polymer / PDB classification: HETAIN / Three letter code: M6K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7U9V
History
Create componentMar 14, 2022
Initial releaseAug 17, 2022
External linksUniChem / ChemSpider / 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 12.01O=C(O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N
CACTVS 3.385NC(=N)c1ccc(cc1)C2=NO[CH](CN3CCN(CC3)CC(O)=O)C2
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=NOC(C2)CN3CCN(CC3)CC(=O)O)C(=N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1ccc(cc1)C2=NO[C@H](CN3CCN(CC3)CC(O)=O)C2
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)C2=NO[C@@H](C2)CN3CCN(CC3)CC(=O)O)/N

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InChI

InChI 1.03InChI=1S/C17H23N5O3/c18-17(19)13-3-1-12(2-4-13)15-9-14(25-20-15)10-21-5-7-22(8-6-21)11-16(23)24/h1-4,14H,5-11H2,(H3,18,19)(H,23,24)/t14-/m0/s1

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InChIKey

InChI 1.03PVEFTZIPFNAHCU-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
OpenEye OEToolkits 2.0.72-[4-[[(5~{S})-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-7u9v:
Integrin alpha IIB beta3 complex with BMS4-1

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