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- ChemComp-8IK: (2S)-2-azanyl-3-(6-methyl-1H-indol-3-yl)propanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 8IK
NameName: (2S)-2-azanyl-3-(6-methyl-1H-indol-3-yl)propanoic acid

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Chemical information

Composition
Formula: C12H14N2O2 / Number of atoms: 30 / Formula weight: 218.252 / Formal charge: 0
Others

7w8x

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8IK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W8X
History
Create componentDec 15, 2021
Initial releaseOct 19, 2022
External linksUniChem / ChemSpider / Brenda / ChemicalBook / Nikkaji / PubChem / SureChEMBL / 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 3.385Cc1ccc2c(C[CH](N)C(O)=O)c[nH]c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)[nH]cc2CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385Cc1ccc2c(C[C@H](N)C(O)=O)c[nH]c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)[nH]cc2C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C12H14N2O2/c1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1

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InChIKey

InChI 1.03GDMRVYIFGPMUCG-JTQLQIEISA-N

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PDB entries

Showing all 1 items

PDB-7w8x:
DMSPP- and 6-Me-Trp-bound dimethylallyl tryptophan synthase, IptA

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