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- ChemComp-5DZ: 5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)-1H-pyrazole-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5DZ
NameName: 5-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid

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Chemical information

Composition
Formula: C13H12FN3O4 / Number of atoms: 33 / Formula weight: 293.25 / Formal charge: 0
Others

5de4
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5DZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DE4
History
Create componentSep 14, 2015
Initial releaseSep 14, 2016
External linksUniChem / ChemSpider / PubChem / 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 12.01C(O)(=O)C(N)Cc2cc(C(=O)O)nn2c1ccc(F)cc1
CACTVS 3.385N[CH](Cc1cc(nn1c2ccc(F)cc2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1n2c(cc(n2)C(=O)O)CC(C(=O)O)N)F

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SMILES CANONICAL

CACTVS 3.385N[C@H](Cc1cc(nn1c2ccc(F)cc2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1n2c(cc(n2)C(=O)O)C[C@H](C(=O)O)N)F

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InChI

InChI 1.03InChI=1S/C13H12FN3O4/c14-7-1-3-8(4-2-7)17-9(5-10(15)12(18)19)6-11(16-17)13(20)21/h1-4,6,10H,5,15H2,(H,18,19)(H,20,21)/t10-/m1/s1

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InChIKey

InChI 1.03FSQWUEIVHBDCAC-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(2R)-2-amino-2-carboxyethyl]-1-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
OpenEye OEToolkits 1.9.25-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5vih:
Crystal structure of GluN1/GluN2A NMDA receptor agonist binding domains with glycine and antagonist, 4-fluorophenyl-ACEPC

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