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

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Basic information

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

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Chemical information

Composition
Formula: C22H20N4O2 / Number of atoms: 48 / Formula weight: 372.42 / Formal charge: 0
Others

6xak

Type: non-polymer / PDB classification: HETAIN / Three letter code: UYM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XAK
History
Create componentJun 5, 2020
Initial releaseJun 9, 2021
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 12.01n4cc(CC3C(NC(Cc2c1c(cccc1)nc2)C(=O)N3)=O)c5c4cccc5
CACTVS 3.385O=C1N[CH](Cc2c[nH]c3ccccc23)C(=O)N[CH]1Cc4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)N3)Cc4c[nH]c5c4cccc5

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SMILES CANONICAL

CACTVS 3.385O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N[C@H](C(=O)N3)Cc4c[nH]c5c4cccc5

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InChI

InChI 1.03InChI=1S/C22H20N4O2/c27-21-19(9-13-11-23-17-7-3-1-5-15(13)17)25-22(28)20(26-21)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-24H,9-10H2,(H,25,28)(H,26,27)/t19-,20-/m0/s1

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InChIKey

InChI 1.03DNHODRZUCGXYKU-PMACEKPBSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 4 items

PDB-6xak:
Crystal structure of NzeB in complex with cyclo-(L-Trp-L-Pro) and cyclo-(L-Trp-L-Trp)

PDB-8yy7:
Crystal structure of PtmB in complex with cyclo-(L-Trp-L-Trp) and Hypoxanthine

PDB-8yyp:
Crystal structure of PtmB in complex with cyclo-(L-Trp-L-Trp) and Adenine

PDB-8yza:
Crystal structure of PtmB in complex with cyclo-(L-Trp-L-Trp) and Guanine

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