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- ChemComp-MWO: (4-{[(5S)-3-(piperidin-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}p... -

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Basic information

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

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Chemical information

Composition
Formula: C15H26N4O3 / Number of atoms: 48 / Formula weight: 310.392 / Formal charge: 0
Others

7udh

Type: non-polymer / PDB classification: HETAIN / Three letter code: MWO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UDH
History
Create componentMar 21, 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)C1CCNCC1
CACTVS 3.385OC(=O)CN1CCN(CC1)C[CH]2CC(=NO2)C3CCNCC3
OpenEye OEToolkits 2.0.7C1CNCCC1C2=NOC(C2)CN3CCN(CC3)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CN1CCN(CC1)C[C@@H]2CC(=NO2)C3CCNCC3
OpenEye OEToolkits 2.0.7C1CNCCC1C2=NO[C@@H](C2)CN3CCN(CC3)CC(=O)O

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InChI

InChI 1.03InChI=1S/C15H26N4O3/c20-15(21)11-19-7-5-18(6-8-19)10-13-9-14(17-22-13)12-1-3-16-4-2-12/h12-13,16H,1-11H2,(H,20,21)/t13-/m0/s1

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InChIKey

InChI 1.03MFCBVLDAOOBZRT-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-{[(5S)-3-(piperidin-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
OpenEye OEToolkits 2.0.72-[4-[[(5~{S})-3-piperidin-4-yl-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-7udh:
Integrin alpha IIB beta3 complex with BMS4-3

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