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- ChemComp-EEX: (1R)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoqui... -

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Basic information

EntryDatabase: PDB chemical components / ID: EEX
NameName: (1R)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

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Chemical information

Composition
Formula: C14H17NO3S / Number of atoms: 36 / Formula weight: 279.355 / Formal charge: 0
Others

6lj1

Type: non-polymer / PDB classification: HETAIN / Three letter code: EEX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LJ1
History
Create componentDec 17, 2019
Initial releaseDec 16, 2020
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385C[CH](CS)C(=O)N1CCc2ccccc2[CH]1C(O)=O
OpenEye OEToolkits 2.0.7CC(CS)C(=O)N1CCc2ccccc2C1C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](CS)C(=O)N1CCc2ccccc2[C@@H]1C(O)=O
OpenEye OEToolkits 2.0.7C[C@H](CS)C(=O)N1CCc2ccccc2[C@@H]1C(=O)O

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InChI

InChI 1.03InChI=1S/C14H17NO3S/c1-9(8-19)13(16)15-7-6-10-4-2-3-5-11(10)12(15)14(17)18/h2-5,9,12,19H,6-8H2,1H3,(H,17,18)/t9-,12-/m1/s1

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InChIKey

InChI 1.03DMGKNMLYAQKRNE-BXKDBHETSA-N

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PDB entries

Showing all 2 items

PDB-6lj1:
Crystal structure of NDM-1 in complex with D-captopril derivative wss02127 monomer

PDB-6lj2:
Crystal structure of NDM-1 in complex with heterodimer of D-captopril derivative wss02127 stereoisomer

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