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- ChemComp-O5M: {(3R)-3-[(2-fluorophenyl)methyl]morpholin-4-yl}[3-(4-methylpyridi... -

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Basic information

EntryDatabase: PDB chemical components / ID: O5M
NameName: {(3R)-3-[(2-fluorophenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone

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Chemical information

Composition
Formula: C21H21FN4O2 / Number of atoms: 49 / Formula weight: 380.415 / Formal charge: 0
Others

6p9r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O5M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P9R
History
Create componentJun 11, 2019
Initial releaseMar 11, 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 12.01c3(C(N2CCOCC2Cc1c(cccc1)F)=O)cc(nn3)c4cc(ccn4)C
CACTVS 3.385Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[CH]3Cc4ccccc4F
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOCC3Cc4ccccc4F

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SMILES CANONICAL

CACTVS 3.385Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4ccccc4F
OpenEye OEToolkits 2.0.7Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4ccccc4F

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InChI

InChI 1.03InChI=1S/C21H21FN4O2/c1-14-6-7-23-18(10-14)19-12-20(25-24-19)21(27)26-8-9-28-13-16(26)11-15-4-2-3-5-17(15)22/h2-7,10,12,16H,8-9,11,13H2,1H3,(H,24,25)/t16-/m1/s1

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InChIKey

InChI 1.03GIGPNWNDFAGHSA-MRXNPFEDSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6p9r:
E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 6

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