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- ChemComp-QG7: N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxo... -

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Basic information

EntryDatabase: PDB chemical components / ID: QG7
NameName: N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide

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Chemical information

Composition
Formula: C24H32N6O2S / Number of atoms: 65 / Formula weight: 468.615 / Formal charge: 0
Others

6uiu

Type: non-polymer / PDB classification: HETAIN / Three letter code: QG7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UIU
History
Create componentOct 25, 2019
Initial releaseMay 6, 2020
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 12.01C12C(NC(=O)N1)CSC2CCCCC(NCCN(Cc3ncccc3)Cc4ccccn4)=O
CACTVS 3.385O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCN(Cc3ccccn3)Cc4ccccn4
OpenEye OEToolkits 2.0.7c1ccnc(c1)CN(CCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)Cc4ccccn4

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SMILES CANONICAL

CACTVS 3.385O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCN(Cc3ccccn3)Cc4ccccn4
OpenEye OEToolkits 2.0.7c1ccnc(c1)CN(CCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)Cc4ccccn4

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InChI

InChI 1.03InChI=1S/C24H32N6O2S/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19/h3-8,11-12,20-21,23H,1-2,9-10,13-17H2,(H,27,31)(H2,28,29,32)/t20-,21-,23-/m0/s1

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InChIKey

InChI 1.03GXLJCVSDSFWSLD-FUDKSRODSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
OpenEye OEToolkits 2.0.75-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[bis(pyridin-2-ylmethyl)amino]ethyl]pentanamide

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PDB entries

Showing all 6 items

PDB-6uiu:
Artificial Iron Proteins: Modelling the Active Sites in Non-Heme Dioxygenases

PDB-9cst:
Streptavidin-E101Q-K121A bound to Cu(II)-biotin-ethyl-dipicolylamine cofactor

PDB-9csu:
Streptavidin-E101Q-S112Y-K121A bound to Cu(II)-biotin-ethyl-dipicolylamine cofactor

PDB-9csv:
Streptavidin-E101Q-S112Y-K121A bound to Cu(II)-biotin-ethyl-dipicolylamine cofactor, oxidized by hydrogen peroxide

PDB-9csw:
Streptavidin-E101Q-S112A-K121Y bound to Cu(II)-biotin-ethyl-dipicolylamine cofactor

PDB-9e6z:
Streptavidin-E101Q-S112F-K121A bound to Cu(II)-biotin-ethyl-dipicolylamine cofactor

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