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- ChemComp-WMA: (3S,6S)-3-ethyl-6-[(1H-indol-3-yl)methyl]piperazine-2,5-dione -

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Basic information

EntryDatabase: PDB chemical components / ID: WMA
NameName: (3S,6S)-3-ethyl-6-[(1H-indol-3-yl)methyl]piperazine-2,5-dione

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Chemical information

Composition
Formula: C15H17N3O2 / Number of atoms: 37 / Formula weight: 271.314 / Formal charge: 0
Others

6xam

Type: non-polymer / PDB classification: HETAIN / Three letter code: WMA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XAM
History
Create componentJun 5, 2020
Initial releaseJun 9, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01n2c3ccccc3c(CC1C(NC(C(=O)N1)CC)=O)c2
CACTVS 3.385CC[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC1=O
OpenEye OEToolkits 2.0.7CCC1C(=O)NC(C(=O)N1)Cc2c[nH]c3c2cccc3

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SMILES CANONICAL

CACTVS 3.385CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
OpenEye OEToolkits 2.0.7CC[C@H]1C(=O)N[C@H](C(=O)N1)Cc2c[nH]c3c2cccc3

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InChI

InChI 1.03InChI=1S/C15H17N3O2/c1-2-11-14(19)18-13(15(20)17-11)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,13,16H,2,7H2,1H3,(H,17,20)(H,18,19)/t11-,13-/m0/s1

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InChIKey

InChI 1.03BLROIZPIUOLTDB-AAEUAGOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,6S)-3-ethyl-6-[(1H-indol-3-yl)methyl]piperazine-2,5-dione
OpenEye OEToolkits 2.0.7(3~{S},6~{S})-3-ethyl-6-(1~{H}-indol-3-ylmethyl)piperazine-2,5-dione

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PDB entries

Showing all 1 items

PDB-6xam:
Crystal structure of NzeB in complex with cyclo-(L-Trp-L-homoalanine)

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