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- ChemComp-NLI: N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-phenylethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: NLI
NameName: N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetamide
Synonyms: RWJ-671818

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Chemical information

Composition
Formula: C18H23F2N7O3 / Number of atoms: 53 / Formula weight: 423.417 / Formal charge: 0
Others

3ldx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NLI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LDX
History
Create componentApr 15, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsAug 1, 2011
Modify synonymsMar 1, 2021
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 12.01O=C(NCCONC(=[N@H])N)CN1C(=CN=C(C1=O)NCC(F)(F)c2ccccc2)C
CACTVS 3.370CC1=CN=C(NCC(F)(F)c2ccccc2)C(=O)N1CC(=O)NCCONC(N)=N
OpenEye OEToolkits 1.7.2CC1=CN=C(C(=O)N1CC(=O)NCCONC(=N)N)NCC(c2ccccc2)(F)F

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SMILES CANONICAL

CACTVS 3.370CC1=CN=C(NCC(F)(F)c2ccccc2)C(=O)N1CC(=O)NCCONC(N)=N
OpenEye OEToolkits 1.7.2[H]/N=C(\N)/NOCCNC(=O)CN1C(=CN=C(C1=O)NCC(c2ccccc2)(F)F)C

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InChI

InChI 1.03InChI=1S/C18H23F2N7O3/c1-12-9-24-15(25-11-18(19,20)13-5-3-2-4-6-13)16(29)27(12)10-14(28)23-7-8-30-26-17(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)

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InChIKey

InChI 1.03IDCKXHIGLKQWMM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetamide
OpenEye OEToolkits 1.7.22-[3-[[2,2-bis(fluoranyl)-2-phenyl-ethyl]amino]-6-methyl-2-oxidanylidene-pyrazin-1-yl]-N-(2-carbamimidamidooxyethyl)ethanamide

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PDB entries

Showing all 1 items

PDB-3ldx:
Discovery and Clinical Evaluation of RWJ-671818, a Thrombin Inhibitor with an Oxyguanidine P1 Motif

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