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- ChemComp-QGM: (2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: QGM
NameName: (2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

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Chemical information

Composition
Formula: C17H15Cl2N3O3 / Number of atoms: 40 / Formula weight: 380.225 / Formal charge: 0
Others

6usu

Type: non-polymer / PDB classification: HETAIN / Three letter code: QGM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6USU
History
Create componentOct 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 12.01N1c3c(C(CC1C(O)=O)NC(Nc2ccccc2)=O)c(cc(c3)Cl)Cl
CACTVS 3.385OC(=O)[CH]1C[CH](NC(=O)Nc2ccccc2)c3c(Cl)cc(Cl)cc3N1
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)NC2CC(Nc3c2c(cc(c3)Cl)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@H]1C[C@H](NC(=O)Nc2ccccc2)c3c(Cl)cc(Cl)cc3N1
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)N[C@H]2C[C@@H](Nc3c2c(cc(c3)Cl)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m0/s1

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InChIKey

InChI 1.03UCKHICKHGAOGAP-UONOGXRCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
OpenEye OEToolkits 2.0.7(2~{R},4~{S})-5,7-bis(chloranyl)-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

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PDB entries

Showing all 5 items

PDB-6usu:
Crystal structure of GluN1/GluN2A ligand-binding domain in complex with L689,560 and glutamate

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-6why:
GluN1b-GluN2B NMDA receptor in complex with GluN1 antagonist L689,560, class 1

PDB-6wi0:
GluN1b-GluN2B NMDA receptor in complex with GluN1 antagonist L689,560, class 2

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