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- ChemComp-QGP: (2S)-2-amino-3-[2',4'-dichloro-4-hydroxy-5-(phosphonomethyl)biphe... -

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Basic information

EntryDatabase: PDB chemical components / ID: QGP
NameName: (2S)-2-amino-3-[2',4'-dichloro-4-hydroxy-5-(phosphonomethyl)biphenyl-3-yl]propanoic acid

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Chemical information

Composition
Formula: C16H16Cl2NO6P / Number of atoms: 42 / Formula weight: 420.181 / Formal charge: 0
Others

6usv

Type: non-polymer / PDB classification: HETAIN / Three letter code: QGP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6USV
History
Create componentOct 29, 2019
Modify nameOct 29, 2019
Initial releaseJul 15, 2020
External linksUniChem / ChemSpider / 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 12.01c2(c(CP(O)(=O)O)cc(c1c(cc(Cl)cc1)Cl)cc2CC(N)C(O)=O)O
CACTVS 3.385N[CH](Cc1cc(cc(C[P](O)(O)=O)c1O)c2ccc(Cl)cc2Cl)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)Cl)c2cc(c(c(c2)CP(=O)(O)O)O)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](Cc1cc(cc(C[P](O)(O)=O)c1O)c2ccc(Cl)cc2Cl)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)Cl)c2cc(c(c(c2)CP(=O)(O)O)O)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C16H16Cl2NO6P/c17-11-1-2-12(13(18)6-11)8-3-9(5-14(19)16(21)22)15(20)10(4-8)7-26(23,24)25/h1-4,6,14,20H,5,7,19H2,(H,21,22)(H2,23,24,25)/t14-/m0/s1

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InChIKey

InChI 1.03NYZFUZCCDOSQBG-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-amino-3-[2',4'-dichloro-4-hydroxy-5-(phosphonomethyl)biphenyl-3-yl]propanoic acid (non-preferred name)
OpenEye OEToolkits 2.0.7(2~{S})-2-azanyl-3-[5-(2,4-dichlorophenyl)-2-oxidanyl-3-(phosphonomethyl)phenyl]propanoic acid

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PDB entries

Showing all 5 items

PDB-6usv:
Crystal structure of GluN1/GluN2A ligand-binding domain in complex with glycine and SDZ 220-040

PDB-6whu:
GluN1b-GluN2B NMDA receptor in complex with SDZ 220-040 and L689,560, class 1

PDB-6whv:
GluN1b-GluN2B NMDA receptor in complex with SDZ 220-040 and L689,560, class 2

PDB-6whw:
GluN1b-GluN2B NMDA receptor in complex with GluN2B antagonist SDZ 220-040, class 1

PDB-6whx:
GluN1b-GluN2B NMDA receptor in complex with GluN2B antagonist SDZ 220-040, class 2

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