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- ChemComp-NJ9: 3-(4-{[(5S)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]m... -

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Basic information

EntryDatabase: PDB chemical components / ID: NJ9
NameName: 3-(4-{[(5S)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)propanoic acid

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Chemical information

Composition
Formula: C18H25N5O4 / Number of atoms: 52 / Formula weight: 375.422 / Formal charge: 0
Others

7ukp

Type: non-polymer / PDB classification: HETAIN / Three letter code: NJ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UKP
History
Create componentApr 4, 2022
Initial releaseAug 17, 2022
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01N=C(N)c1ccc(cc1)N1CC(CN2CCN(CCC(=O)O)CC2)OC1=O
CACTVS 3.385NC(=N)c1ccc(cc1)N2C[CH](CN3CCN(CC3)CCC(O)=O)OC2=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=N)N)N2CC(OC2=O)CN3CCN(CC3)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1ccc(cc1)N2C[C@H](CN3CCN(CC3)CCC(O)=O)OC2=O
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)N2C[C@@H](OC2=O)CN3CCN(CC3)CCC(=O)O)/N

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InChI

InChI 1.03InChI=1S/C18H25N5O4/c19-17(20)13-1-3-14(4-2-13)23-12-15(27-18(23)26)11-22-9-7-21(8-10-22)6-5-16(24)25/h1-4,15H,5-12H2,(H3,19,20)(H,24,25)/t15-/m0/s1

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InChIKey

InChI 1.03BILBLZKBVDSYSZ-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(4-{[(5S)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)propanoic acid
OpenEye OEToolkits 2.0.73-[4-[[(5~{S})-3-(4-carbamimidoylphenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid

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PDB entries

Showing all 1 items

PDB-7ukp:
Integrin alpha IIB beta3 complex with a gantofiban analog

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