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- ChemComp-OBS: (Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)-1-HYDROXYDI... -

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Basic information

EntryDatabase: PDB chemical components / ID: OBS
NameName: (Z)-N^6-[(4S,5R)-5-(2-carboxyethyl)-4-(carboxymethyl)-1-hydroxydihydro-2H-thiopyranium-3(4H)-ylidene]-L-lysine
Synonyms: 2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO-TETRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID

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Chemical information

Composition
Formula: C16H26N2O7S / Number of atoms: 52 / Formula weight: 390.452 / Formal charge: 0
Others

2c16

LYS

Type: L-PEPTIDE LINKING / PDB classification: ATOMP / One letter code: K / Three letter code: OBS / Model coordinates PDB-ID: 2C16 / Parent comp.: LYS
History
Create componentSep 11, 2005
Modify descriptorJun 4, 2011
Modify parent residueJan 20, 2014
Modify one letter codeJan 20, 2014
Modify synonymsMar 1, 2021
Modify backboneNov 3, 2023
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 10.04O=S1C/C(=N/CCCCC(C(=O)O)N)C(C(CCC(=O)O)C1)CC(=O)O
CACTVS 3.341N[CH](CCCCN=C1C[S](=O)C[CH](CCC(O)=O)[CH]1CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C1C(C(C(=NCCCCC(C(=O)O)N)CS1=O)CC(=O)O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CCCCN=C1C[S@@](=O)C[C@@H](CCC(O)=O)[C@H]1CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C1[C@H]([C@H](/C(=N\CCCC[C@@H](C(=O)O)N)/C[S@]1=O)CC(=O)O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C16H26N2O7S/c17-12(16(23)24)3-1-2-6-18-13-9-26(25)8-10(4-5-14(19)20)11(13)7-15(21)22/h10-12H,1-9,17H2,(H,19,20)(H,21,22)(H,23,24)/b18-13-/t10-,11-,12+,26+/m1/s1

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InChIKey

InChI 1.03OXEYOJPDXMYXIZ-KYPNPPHMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(E)-N~6~-[(1S,4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)-1-oxidodihydro-2H-thiopyran-3(4H)-ylidene]-L-lysine
OpenEye OEToolkits 1.5.0(2S)-2-amino-6-[[(1S,4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)-1-oxo-thian-3-ylidene]amino]hexanoic acid

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PDB entries

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