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- ChemComp-5DY: 5-[(2R)-2-amino-2-carboxyethyl]-1-[4-(3-fluoropropyl)phenyl]-1H-p... -

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Basic information

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

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Chemical information

Composition
Formula: C16H18FN3O4 / Number of atoms: 42 / Formula weight: 335.33 / Formal charge: 0
Others

5ddx
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5DY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DDX
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 12.01NC(C(O)=O)Cc1cc(C(=O)O)nn1c2ccc(cc2)CCCF
CACTVS 3.385N[CH](Cc1cc(nn1c2ccc(CCCF)cc2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1CCCF)n2c(cc(n2)C(=O)O)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@H](Cc1cc(nn1c2ccc(CCCF)cc2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1CCCF)n2c(cc(n2)C(=O)O)C[C@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C16H18FN3O4/c17-7-1-2-10-3-5-11(6-4-10)20-12(8-13(18)15(21)22)9-14(19-20)16(23)24/h3-6,9,13H,1-2,7-8,18H2,(H,21,22)(H,23,24)/t13-/m1/s1

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InChIKey

InChI 1.03XSHSSHMFDKPBFY-CYBMUJFWSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5vii:
Crystal structure of GluN1/GluN2A NMDA receptor agonist binding domains with glycine and antagonist, 4-(3-fluoropropyl)phenyl-ACEPC

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