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- ChemComp-O5P: [(3R)-3-benzylmorpholin-4-yl][5-(4-methylpyridin-2-yl)-1H-pyrazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: O5P
NameName: [(3R)-3-benzylmorpholin-4-yl][5-(4-methylpyridin-2-yl)-1H-pyrazol-3-yl]methanone

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Chemical information

Composition
Formula: C21H22N4O2 / Number of atoms: 49 / Formula weight: 362.425 / Formal charge: 0
Others

6p9q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O5P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P9Q
History
Create componentJun 11, 2019
Initial releaseMar 11, 2020
External linksUniChem / ChemSpider / ChEMBL / 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 12.01c4(cc(c3cc(C(N2CCOCC2Cc1ccccc1)=O)nn3)ncc4)C
CACTVS 3.385Cc1ccnc(c1)c2[nH]nc(c2)C(=O)N3CCOC[CH]3Cc4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)c2cc(n[nH]2)C(=O)N3CCOCC3Cc4ccccc4

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SMILES CANONICAL

CACTVS 3.385Cc1ccnc(c1)c2[nH]nc(c2)C(=O)N3CCOC[C@H]3Cc4ccccc4
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)c2cc(n[nH]2)C(=O)N3CCOC[C@H]3Cc4ccccc4

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InChI

InChI 1.03InChI=1S/C21H22N4O2/c1-15-7-8-22-18(11-15)19-13-20(24-23-19)21(26)25-9-10-27-14-17(25)12-16-5-3-2-4-6-16/h2-8,11,13,17H,9-10,12,14H2,1H3,(H,23,24)/t17-/m1/s1

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InChIKey

InChI 1.03MZWBXVWTKIKBTJ-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(3R)-3-benzylmorpholin-4-yl][5-(4-methylpyridin-2-yl)-1H-pyrazol-3-yl]methanone
OpenEye OEToolkits 2.0.7[5-(4-methylpyridin-2-yl)-1~{H}-pyrazol-3-yl]-[(3~{R})-3-(phenylmethyl)morpholin-4-yl]methanone

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PDB entries

Showing all 1 items

PDB-6p9q:
E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 2

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