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- ChemComp-J3D: N-carboxy-L-cysteine -

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Basic information

EntryDatabase: PDB chemical components / ID: J3D
NameName: N-carboxy-L-cysteine

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Chemical information

Composition
Formula: C4H7NO4S / Number of atoms: 17 / Formula weight: 165.168 / Formal charge: 0
Others

6eax

CYS

Type: L-peptide linking / PDB classification: ATOMP / Three letter code: J3D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EAX / Parent comp.: CYS
History
Create componentAug 6, 2018
Initial releaseAug 7, 2019
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 12.01C(S)C(C(O)=O)NC(=O)O
CACTVS 3.385OC(=O)N[CH](CS)C(O)=O
OpenEye OEToolkits 2.0.6C(C(C(=O)O)NC(=O)O)S

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SMILES CANONICAL

CACTVS 3.385OC(=O)N[C@@H](CS)C(O)=O
OpenEye OEToolkits 2.0.6C([C@@H](C(=O)O)NC(=O)O)S

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InChI

InChI 1.03InChI=1S/C4H7NO4S/c6-3(7)2(1-10)5-4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1

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InChIKey

InChI 1.03ZJMMJMHTXLTBFW-REOHCLBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-carboxy-L-cysteine
OpenEye OEToolkits 2.0.6(2~{R})-2-(carboxyamino)-3-sulfanyl-propanoic acid

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PDB entries

Showing all 1 items

PDB-6eax:
Crystallographic structure of the cyclic hexapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21

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