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- ChemComp-D01: 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)T... -

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Basic information

EntryDatabase: PDB chemical components / ID: D01
NameName: 2-({4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl}carbonyl)thieno[3,2-B]pyridine 4-oxide
Synonyms: 2-[[4-[(5-CHLOROINDOL-2-YL)SULFONYL]PIPERAZIN-1-YL] CARBONYL]THIENO[3,2-B]PYRIDINE N-OXIDE

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Chemical information

Composition
Formula: C20H17ClN4O4S2 / Number of atoms: 48 / Formula weight: 476.956 / Formal charge: 0
Others

2d1j

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D01 / Model coordinates PDB-ID: 2D1J
History
Create componentAug 26, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04Clc1cc2cc(nc2cc1)S(=O)(=O)N5CCN(C(=O)c4sc3ccc[n+]([O-])c3c4)CC5
CACTVS 3.341[O-][n+]1cccc2sc(cc12)C(=O)N3CCN(CC3)[S](=O)(=O)c4[nH]c5ccc(Cl)cc5c4
OpenEye OEToolkits 1.5.0c1cc2c(cc(s2)C(=O)N3CCN(CC3)S(=O)(=O)c4cc5cc(ccc5[nH]4)Cl)[n+](c1)[O-]

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SMILES CANONICAL

CACTVS 3.341[O-][n+]1cccc2sc(cc12)C(=O)N3CCN(CC3)[S](=O)(=O)c4[nH]c5ccc(Cl)cc5c4
OpenEye OEToolkits 1.5.0c1cc2c(cc(s2)C(=O)N3CCN(CC3)S(=O)(=O)c4cc5cc(ccc5[nH]4)Cl)[n+](c1)[O-]

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InChI

InChI 1.03InChI=1S/C20H17ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h1-5,10-12,22H,6-9H2

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InChIKey

InChI 1.03DHDQMXPAANQKDC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-({4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl}carbonyl)thieno[3,2-b]pyridine 4-oxide
OpenEye OEToolkits 1.5.0[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4-oxidothieno[4,5-b]pyridin-4-ium-2-yl)methanone

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PDB entries

Showing all 1 items

PDB-2d1j:
Factor Xa in complex with the inhibitor 2-[[4-[(5-chloroindol-2-yl)sulfonyl]piperazin-1-yl] carbonyl]thieno[3,2-b]pyridine n-oxide

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