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- ChemComp-D91: 5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDIN-4-YLPYRIMIDIN-2-YL)CARBONYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: D91
NameName: 5-chloro-2-({3-isobutyl-4-[(5-pyridin-4-ylpyrimidin-2-yl)carbonyl]piperazin-1-yl}sulfonyl)-1H-indole
Synonyms: 4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE

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Chemical information

Composition
Formula: C26H27ClN6O3S / Number of atoms: 64 / Formula weight: 539.049 / Formal charge: 0
Others

1wu1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D91 / Model coordinates PDB-ID: 1WU1
History
Create componentDec 2, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=S(=O)(c2cc1cc(Cl)ccc1n2)N5CCN(C(=O)c4ncc(c3ccncc3)cn4)C(CC(C)C)C5
CACTVS 3.341CC(C)C[CH]1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)[S](=O)(=O)c4[nH]c5ccc(Cl)cc5c4
OpenEye OEToolkits 1.5.0CC(C)CC1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)S(=O)(=O)c4cc5cc(ccc5[nH]4)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@@H]1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)[S](=O)(=O)c4[nH]c5ccc(Cl)cc5c4
OpenEye OEToolkits 1.5.0CC(C)C[C@@H]1C[N@](CCN1C(=O)c2ncc(cn2)c3ccncc3)S(=O)(=O)c4cc5cc(ccc5[nH]4)Cl

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InChI

InChI 1.03InChI=1S/C26H27ClN6O3S/c1-17(2)11-22-16-32(37(35,36)24-13-19-12-21(27)3-4-23(19)31-24)9-10-33(22)26(34)25-29-14-20(15-30-25)18-5-7-28-8-6-18/h3-8,12-15,17,22,31H,9-11,16H2,1-2H3/t22-/m1/s1

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InChIKey

InChI 1.03JUUFKVAFKAKWRV-JOCHJYFZSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-chloro-2-({(3R)-3-(2-methylpropyl)-4-[(5-pyridin-4-ylpyrimidin-2-yl)carbonyl]piperazin-1-yl}sulfonyl)-1H-indole
OpenEye OEToolkits 1.5.0[(2R,4S)-4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(2-methylpropyl)piperazin-1-yl]-(5-pyridin-4-ylpyrimidin-2-yl)methanone

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PDB entries

Showing all 1 items

PDB-1wu1:
Factor Xa in complex with the inhibitor 4-[(5-chloroindol-2-yl)sulfonyl]-2-(2-methylpropyl)-1-[[5-(pyridin-4-yl) pyrimidin-2-yl]carbonyl]piperazine

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