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- ChemComp-X8S: (tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: X8S
NameName: (tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine- ...Name: (tert-butyl {1-[(3-oxo-3-{[(pyridin-3-yl-kappaN)methyl]amino}propyl)sulfanyl]-3-phenylpropan-2-yl}carbamate)(6,6'-dimethyl-2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1~2~,2~2~:2~6~,3~2~-terpyridine-kappa~3~N~1^{1~},N~2^{1~},N~3^{1~})ruthenium

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Chemical information

Composition
Formula: C50H54N8O3RuS / Number of atoms: 117 / Formula weight: 948.151 / Formal charge: 0
Others

7ks8

Type: non-polymer / PDB classification: HETAIN / Three letter code: X8S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KS8
History
Create componentDec 3, 2020
Initial releaseJun 2, 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 12.01C(CSCCC(NCc1cn(ccc1)[Ru]369(n4c(cccc4c2ccccn23)c5ccccn56)n7c(cccc7C)c8cccc(n89)C)=O)(Cc%10ccccc%10)NC(=O)OC(C)(C)C
CACTVS 3.385[Ru].Cc1cccc(n1)c2cccc(C)n2.CC(C)(C)OC(=O)N[CH](CSCCC(=O)NCc3cccnc3)Cc4ccccc4.c5ccc(nc5)c6cccc(n6)c7ccccn7
OpenEye OEToolkits 2.0.7CC1=CC=CC2=[N]1[Ru]34([N]5=CC=CC=C5C6=[N]3C(=CC=C6)C7=CC=CC=[N]47)([N]8=C2C=CC=C8C)[N]9=CC(=CC=C9)CNC(=O)CCSCC(Cc1ccccc1)NC(=O)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385[Ru].Cc1cccc(n1)c2cccc(C)n2.CC(C)(C)OC(=O)N[C@@H](CSCCC(=O)NCc3cccnc3)Cc4ccccc4.c5ccc(nc5)c6cccc(n6)c7ccccn7
OpenEye OEToolkits 2.0.7CC1=CC=CC2=[N]1[Ru]34([N]5=CC=CC=C5C6=[N]3C(=CC=C6)C7=CC=CC=[N]47)([N]8=C2C=CC=C8C)[N]9=CC(=CC=C9)CNC(=O)CCSC[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C23H31N3O3S.C15H11N3.C12H12N2.Ru/c1-23(2,3)29-22(28)26-20(14-18-8-5-4-6-9-18)17-30-13-11-21(27)25-16-19-10-7-12-24-15-19;1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-9-5-3-7-11(13-9)12-8-4-6-10(2)14-12;/h4-10,12,15,20H,11,13-14,16-17H2,1-3H3,(H,25,27)(H,26,28);1-11H;3-8H,1-2H3;/t20-;;;/m1.../s1

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InChIKey

InChI 1.03VDKTVIRKVDYNFG-BOPOOPDGSA-N

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PDB entries

Showing all 1 items

PDB-7ks8:
Crystal structure of human CYP3A4 with the caged inhibitor

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