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- ChemComp-C2D: 6-CHLORO-1-(2-{[(5-CHLORO-1-BENZOTHIEN-3-YL)METHYL]AMINO}ETHYL)-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: C2D
NameName: 6-chloro-1-(2-{[(5-chloro-1-benzothien-3-yl)methyl]amino}ethyl)-3-[(2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol

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Chemical information

Composition
Formula: C22H31Cl2N5OS / Number of atoms: 62 / Formula weight: 484.485 / Formal charge: 0
Others

2bxt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C2D / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2BXT
History
Create componentJul 27, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04ClC1N(C(O)C(=NC1)NCCC2NCCCC2)CCNCc3c4cc(Cl)ccc4sc3
CACTVS 3.341O[CH]1N(CCNCc2csc3ccc(Cl)cc23)[CH](Cl)CN=C1NCC[CH]4CCCCN4
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)c(cs2)CNCCN3C(CN=C(C3O)NCCC4CCCCN4)Cl

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SMILES CANONICAL

CACTVS 3.341O[C@H]1N(CCNCc2csc3ccc(Cl)cc23)[C@@H](Cl)CN=C1NCC[C@H]4CCCCN4
OpenEye OEToolkits 1.5.0c1cc2c(cc1Cl)c(cs2)CNCCN3C(CN=C(C3O)NCCC4CCCCN4)Cl

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InChI

InChI 1.03InChI=1S/C22H31Cl2N5OS/c23-16-4-5-19-18(11-16)15(14-31-19)12-25-9-10-29-20(24)13-28-21(22(29)30)27-8-6-17-3-1-2-7-26-17/h4-5,11,14,17,20,22,25-26,30H,1-3,6-10,12-13H2,(H,27,28)/t17-,20-,22?/m1/s1

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InChIKey

InChI 1.03YHTGPUXGIBWHPN-IKQMYLSPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,6S)-6-chloro-1-(2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}ethyl)-3-({2-[(2R)-piperidin-2-yl]ethyl}amino)-1,2,5,6-tetrahydropyrazin-2-ol
OpenEye OEToolkits 1.5.06-chloro-1-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-3-(2-piperidin-2-ylethylamino)-5,6-dihydro-2H-pyrazin-2-ol

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PDB entries

Showing all 1 items

PDB-2bxt:
Design and Discovery of Novel, Potent Thrombin Inhibitors with a Solubilizing Cationic P1-P2-Linker

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