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- ChemComp-OMJ: (3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: OMJ
NameName: (3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid

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Chemical information

Composition
Formula: C21H20N2O5 / Number of atoms: 48 / Formula weight: 380.394 / Formal charge: 0
Others

6pgj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OMJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PGJ
History
Create componentJun 28, 2019
Initial releaseMay 6, 2020
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(C1COCCN1C(=O)Cc3ccc(Oc2cc(C)c(cc2)C#N)cc3)O
CACTVS 3.385Cc1cc(Oc2ccc(CC(=O)N3CCOC[CH]3C(O)=O)cc2)ccc1C#N
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc(Oc2ccc(CC(=O)N3CCOC[C@H]3C(O)=O)cc2)ccc1C#N
OpenEye OEToolkits 2.0.7Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOC[C@H]3C(=O)O

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InChI

InChI 1.03InChI=1S/C21H20N2O5/c1-14-10-18(7-4-16(14)12-22)28-17-5-2-15(3-6-17)11-20(24)23-8-9-27-13-19(23)21(25)26/h2-7,10,19H,8-9,11,13H2,1H3,(H,25,26)/t19-/m0/s1

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InChIKey

InChI 1.03AJUGJYIFDAVOIF-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid
OpenEye OEToolkits 2.0.7(3~{S})-4-[2-[4-(4-cyano-3-methyl-phenoxy)phenyl]ethanoyl]morpholine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6pgj:
Crystal Structure of EcDsbA in a complex with unpurified reaction product A5 (Morpholine carboxylic acid 7)

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