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- ChemComp-MJX: {4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: MJX
NameName: {4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid

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Chemical information

Composition
Formula: C18H27N5O2 / Number of atoms: 52 / Formula weight: 345.439 / Formal charge: 0
Others

7ubr

Type: non-polymer / PDB classification: HETAIN / Three letter code: MJX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UBR
History
Create componentMar 16, 2022
Initial releaseAug 17, 2022
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)N1CCN(CC1)C1CCN(CC(=O)O)CC1
CACTVS 3.385NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=N)N)N2CCN(CC2)C3CCN(CC3)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385NC(=N)c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(O)=O
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)N2CCN(CC2)C3CCN(CC3)CC(=O)O)/N

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InChI

InChI 1.03InChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25)

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InChIKey

InChI 1.03QGEGSJUSWLLZLH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid
OpenEye OEToolkits 2.0.72-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-7ubr:
Integrin alpha IIB beta3 complex with GR144053

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