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- ChemComp-0YS: (5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0YS
NameName: (5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline
Synonyms: (-)-kaitocephalin
Commentneurotransmitter, antagonist*YM

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Chemical information

Composition
Formula: C18H21Cl2N3O9 / Number of atoms: 53 / Formula weight: 494.28 / Formal charge: 0
Others

4gxs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0YS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GXS
History
Create componentSep 17, 2012
Initial releaseOct 12, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C(O)C(N)C(O)C2(C(=O)O)NC(CC(NC(=O)c1cc(Cl)c(O)c(Cl)c1)C(=O)O)CC2
CACTVS 3.370N[CH]([CH](O)[C]1(CC[CH](C[CH](NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(O)=O)N1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6c1c(cc(c(c1Cl)O)Cl)C(=O)NC(CC2CCC(N2)(C(C(C(=O)O)N)O)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370N[C@H]([C@H](O)[C@]1(CC[C@H](C[C@H](NC(=O)c2cc(Cl)c(O)c(Cl)c2)C(O)=O)N1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6c1c(cc(c(c1Cl)O)Cl)C(=O)N[C@@H](C[C@H]2CC[C@@](N2)([C@H]([C@H](C(=O)O)N)O)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H21Cl2N3O9/c19-8-3-6(4-9(20)12(8)24)14(26)22-10(15(27)28)5-7-1-2-18(23-7,17(31)32)13(25)11(21)16(29)30/h3-4,7,10-11,13,23-25H,1-2,5,21H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t7-,10+,11-,13+,18-/m1/s1

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InChIKey

InChI 1.03AJQRDRIPQOAJCM-BWOKQULHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline
OpenEye OEToolkits 1.7.6(2R,5R)-2-[(1S,2R)-2-azanyl-1,3-bis(oxidanyl)-3-oxidanylidene-propyl]-5-[(2S)-2-[[3,5-bis(chloranyl)-4-oxidanyl-phenyl]carbonylamino]-3-oxidanyl-3-oxidanylidene-propyl]pyrrolidine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4gxs:
Ligand binding domain of GluA2 (AMPA/glutamate receptor) bound to (-)-kaitocephalin

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