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- ChemComp-MV8: (4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]met... -

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Basic information

EntryDatabase: PDB chemical components / ID: MV8
NameName: (4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid

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Chemical information

Composition
Formula: C17H23N5O4 / Number of atoms: 49 / Formula weight: 361.396 / Formal charge: 0
Others

7ucy

Type: non-polymer / PDB classification: HETAIN / Three letter code: MV8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UCY
History
Create componentMar 18, 2022
Initial releaseAug 17, 2022
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 12.01N=C(N)c1ccc(cc1)N1CC(CN2CCN(CC(=O)O)CC2)OC1=O
CACTVS 3.385NC(=N)c1ccc(cc1)N2C[CH](CN3CCN(CC3)CC(O)=O)OC2=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=N)N)N2CC(OC2=O)CN3CCN(CC3)CC(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C17H23N5O4/c18-16(19)12-1-3-13(4-2-12)22-10-14(26-17(22)25)9-20-5-7-21(8-6-20)11-15(23)24/h1-4,14H,5-11H2,(H3,18,19)(H,23,24)/t14-/m1/s1

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InChIKey

InChI 1.03BXTGCIBGRDGLNI-CQSZACIVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid
OpenEye OEToolkits 2.0.72-[4-[[(5~{R})-3-(4-carbamimidoylphenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-7ucy:
Integrin alpha IIB beta3 complex with gantofiban

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