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- ChemComp-62A: 2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(T... -

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Basic information

EntryDatabase: PDB chemical components / ID: 62A
NameName: 2-(5-amino-6-oxo-2-M-tolyl-6H-pyrimidin-1-yl)-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide

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Chemical information

Composition
Formula: C22H26N8O3S / Number of atoms: 60 / Formula weight: 482.559 / Formal charge: 0
Others

1ztk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 62A / Model coordinates PDB-ID: 1ZTK
History
Create componentJun 3, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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=C(c1nccs1)C(NC(=O)CN2C(=NC=C(N)C2=O)c3cccc(c3)C)CCCNC(=[N@H])N
CACTVS 3.341Cc1cccc(c1)C2=NC=C(N)C(=O)N2CC(=O)N[CH](CCCNC(N)=N)C(=O)c3sccn3
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)N)c3cccc(c3)C

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SMILES CANONICAL

CACTVS 3.341Cc1cccc(c1)C2=NC=C(N)C(=O)N2CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sccn3
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)N)c3cccc(c3)C

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InChI

InChI 1.03InChI=1S/C22H26N8O3S/c1-13-4-2-5-14(10-13)19-28-11-15(23)21(33)30(19)12-17(31)29-16(6-3-7-27-22(24)25)18(32)20-26-8-9-34-20/h2,4-5,8-11,16H,3,6-7,12,23H2,1H3,(H,29,31)(H4,24,25,27)/t16-/m0/s1

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InChIKey

InChI 1.03WNJLVFWJWNGWKN-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide
OpenEye OEToolkits 1.5.02-[5-amino-2-(3-methylphenyl)-6-oxo-pyrimidin-1-yl]-N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-1ztk:
Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 2-(5-Amino-6-oxo-2-m-tolyl-6H-pyrimidin-1-yl)-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide

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