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- ChemComp-624: 2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIMIDIN-1(6H)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 624
NameName: 2-(2-(3,4-dichlorophenyl)-5-(isopropylamino)-6-oxopyrimidin-1(6H)-yl)-N-((S)-1-oxo-1-(thiazol-2-yl)-5-guanidinopentan-2-yl)acetamide

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Chemical information

Composition
Formula: C24H28Cl2N8O3S / Number of atoms: 66 / Formula weight: 579.502 / Formal charge: 0
Others

1zsl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 624 / Model coordinates PDB-ID: 1ZSL
History
Create componentJun 22, 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(NC(C)C)C2=O)c3ccc(Cl)c(Cl)c3)CCCNC(=[N@H])N
CACTVS 3.341CC(C)NC1=CN=C(N(CC(=O)N[CH](CCCNC(N)=N)C(=O)c2sccn2)C1=O)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)NC(C)C)c3ccc(c(c3)Cl)Cl

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SMILES CANONICAL

CACTVS 3.341CC(C)NC1=CN=C(N(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2sccn2)C1=O)c3ccc(Cl)c(Cl)c3
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)NC(C)C)c3ccc(c(c3)Cl)Cl

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InChI

InChI 1.03InChI=1S/C24H28Cl2N8O3S/c1-13(2)32-18-11-31-21(14-5-6-15(25)16(26)10-14)34(23(18)37)12-19(35)33-17(4-3-7-30-24(27)28)20(36)22-29-8-9-38-22/h5-6,8-11,13,17,32H,3-4,7,12H2,1-2H3,(H,33,35)(H4,27,28,30)/t17-/m0/s1

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InChIKey

InChI 1.03LJLKTQRJOBRXIB-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3,4-dichlorophenyl)-5-[(1-methylethyl)amino]-6-oxopyrimidin-1(6H)-yl]acetamide
OpenEye OEToolkits 1.5.0N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-(3,4-dichlorophenyl)-6-oxo-5-(propan-2-ylamino)pyrimidin-1-yl]ethanamide

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PDB entries

Showing all 1 items

PDB-1zsl:
Factor XI complexed with a pyrimidinone inhibitor

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