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- ChemComp-ILV: (2S,5S)-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-he... -

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Basic information

EntryDatabase: PDB chemical components / ID: ILV
NameName: (2S,5S)-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one
Synonyms: Indolactam V

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Chemical information

Composition
Formula: C17H23N3O2 / Number of atoms: 45 / Formula weight: 301.383 / Formal charge: 0
Others

4yla

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ILV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YLA
History
Create componentMar 19, 2015
Modify synonymsJul 14, 2015
Initial releaseMar 16, 2016
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 12.01CC(C1N(c3c2c(CC(NC1=O)CO)cnc2ccc3)C)C
CACTVS 3.385CC(C)[CH]1N(C)c2cccc3[nH]cc(C[CH](CO)NC1=O)c23
OpenEye OEToolkits 1.9.2CC(C)C1C(=O)NC(Cc2c[nH]c3c2c(ccc3)N1C)CO

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)NC1=O)c23
OpenEye OEToolkits 1.9.2CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3c2c(ccc3)N1C)CO

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InChI

InChI 1.03InChI=1S/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/t12-,16-/m0/s1

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InChIKey

InChI 1.03LUZOFMGZMUZSSK-LRDDRELGSA-N

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PDB entries

Showing all 2 items

PDB-4yla:
Crystal structure of the indole prenyltransferase MpnD complexed with indolactam V and DMSPP

PDB-4yzl:
Crystal structure of the indole prenyltransferase TleC complexed with indolactam V and DMSPP

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