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- ChemComp-N9D: (3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: N9D
NameName: (3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid

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Chemical information

Composition
Formula: C16H23N3O4 / Number of atoms: 46 / Formula weight: 321.372 / Formal charge: 0
Others

6ove

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N9D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OVE
History
Create componentMay 8, 2019
Initial releaseMay 13, 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 12.01c2c(ccc(N1C(CC(C(O)=O)N)CC(C(=O)O)N1)c2)CCC
CACTVS 3.385CCCc1ccc(cc1)N2N[CH](C[CH]2C[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCCc1ccc(cc1)N2C(CC(N2)C(=O)O)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385CCCc1ccc(cc1)N2N[C@H](C[C@@H]2C[C@@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CCCc1ccc(cc1)N2[C@H](C[C@@H](N2)C(=O)O)C[C@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C16H23N3O4/c1-2-3-10-4-6-11(7-5-10)19-12(8-13(17)15(20)21)9-14(18-19)16(22)23/h4-7,12-14,18H,2-3,8-9,17H2,1H3,(H,20,21)(H,22,23)/t12-,13+,14+/m0/s1

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InChIKey

InChI 1.03UPNZKJBKYMIUDF-BFHYXJOUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid
OpenEye OEToolkits 2.0.7(3~{R},5~{S})-5-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1-(4-propylphenyl)pyrazolidine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6ove:
Crystal structure of GluN1/GluN2A NMDA receptor agonist binding domains with glycine and antagonist, 4-propylphenyl-ACEPC

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