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- ChemComp-C1D: 1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO... -

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Basic information

EntryDatabase: PDB chemical components / ID: C1D
NameName: 1-(2-{[(6-amino-2-methylpyridin-3-yl)methyl]amino}ethyl)-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,4-dihydropyrazin-2-ol

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Chemical information

Composition
Formula: C20H30ClF2N7O / Number of atoms: 61 / Formula weight: 457.948 / Formal charge: 0
Others

2bxu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C1D / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2BXU
History
Create componentJul 27, 2005
Modify descriptorJun 4, 2011
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 10.04FC(F)(c1ncccc1)CNC2=NC=C(Cl)N(C2O)CCNCC3C(NC(N)CC3)C
CACTVS 3.341C[CH]1N[CH](N)CC[CH]1CNCCN2[CH](O)C(=NC=C2Cl)NCC(F)(F)c3ccccn3
OpenEye OEToolkits 1.5.0CC1C(CCC(N1)N)CNCCN2C(C(=NC=C2Cl)NCC(c3ccccn3)(F)F)O

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SMILES CANONICAL

CACTVS 3.341C[C@H]1N[C@@H](N)CC[C@H]1CNCCN2[C@@H](O)C(=NC=C2Cl)NCC(F)(F)c3ccccn3
OpenEye OEToolkits 1.5.0CC1C(CCC(N1)N)CNCCN2C(C(=NC=C2Cl)NCC(c3ccccn3)(F)F)O

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InChI

InChI 1.03InChI=1S/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13?,14?,17-,19?/m1/s1

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InChIKey

InChI 1.03MQHPMJMCBRFLML-GGZDVPIDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-1-[2-({[(2R,3S,6R)-6-amino-2-methylpiperidin-3-yl]methyl}amino)ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1,2-dihydropyrazin-2-ol
OpenEye OEToolkits 1.5.01-[2-[(6-amino-2-methyl-piperidin-3-yl)methylamino]ethyl]-6-chloro-3-[(2,2-difluoro-2-pyridin-2-yl-ethyl)amino]-2H-pyrazin-2-ol

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PDB entries

Showing all 1 items

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

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