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- ChemComp-1GB: (3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1GB
NameName: (3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

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Chemical information

Composition
Formula: C20H19N3O3 / Number of atoms: 45 / Formula weight: 349.383 / Formal charge: 0
Others

4iq9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1GB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4IQ9
History
Create componentJan 22, 2013
Initial releaseMay 1, 2013
External linksUniChem / ChemSpider / Brenda / ChEMBL / ChemicalBook / NMRShiftDB / Nikkaji / PubChem / 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 12.01O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3cnc4ccccc34
CACTVS 3.370Oc1ccc(C[CH]2NC(=O)[CH](Cc3c[nH]c4ccccc34)NC2=O)cc1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)N3)Cc4ccc(cc4)O

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SMILES CANONICAL

CACTVS 3.370Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N[C@H](C(=O)N3)Cc4ccc(cc4)O

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InChI

InChI 1.03InChI=1S/C20H19N3O3/c24-14-7-5-12(6-8-14)9-17-19(25)23-18(20(26)22-17)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17-18,21,24H,9-10H2,(H,22,26)(H,23,25)/t17-,18-/m0/s1

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InChIKey

InChI 1.03ZJDMXAAEAVGGSK-ROUUACIJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
OpenEye OEToolkits 1.7.6(3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

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PDB entries

Showing all 1 items

PDB-4iq9:
Substrate and reaction specificity of Mycobacterium tuberculosis cytochrome P450 CYP121

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