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- ChemComp-CDO: 2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLCARBAMOYL)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: CDO
NameName: 2-((R)-1-((S)-2-(N-(6-carbamimidoylpyridin-3-yl)methylcarbamoyl)-2H-pyrrol-1(5H)-yl)-3-cyclohexyl-1-oxopropan-2-ylamino)acetic acid

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Chemical information

Composition
Formula: C23H32N6O4 / Number of atoms: 65 / Formula weight: 456.538 / Formal charge: 0
Others

2anm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CDO / Model coordinates PDB-ID: 2ANM
History
Create componentAug 23, 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 10.04O=C(NCc1ccc(nc1)C(=[N@H])N)C3C=CCN3C(=O)C(NCC(=O)O)CC2CCCCC2
CACTVS 3.341NC(=N)c1ccc(CNC(=O)[CH]2C=CCN2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cn1
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cn1)CNC(=O)C2C=CCN2C(=O)C(CC3CCCCC3)NCC(=O)O)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cn1
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc(cn1)CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N

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InChI

InChI 1.03InChI=1S/C23H32N6O4/c24-21(25)17-9-8-16(12-26-17)13-28-22(32)19-7-4-10-29(19)23(33)18(27-14-20(30)31)11-15-5-2-1-3-6-15/h4,7-9,12,15,18-19,27H,1-3,5-6,10-11,13-14H2,(H3,24,25)(H,28,32)(H,30,31)/t18-,19+/m1/s1

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InChIKey

InChI 1.03DSEQCUGXKCOSSU-MOPGFXCFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1R)-2-[(2S)-2-{[(6-carbamimidoylpyridin-3-yl)methyl]carbamoyl}-2,5-dihydro-1H-pyrrol-1-yl]-1-(cyclohexylmethyl)-2-oxoethyl]glycine
OpenEye OEToolkits 1.5.02-[[(2R)-1-[(2S)-2-[(6-carbamimidoylpyridin-3-yl)methylcarbamoyl]-2,5-dihydropyrrol-1-yl]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-2anm:
Ternary complex of an orally active thrombin inhibitor with human thrombin and a c-terminal hirudin derived exo-sit inhibitor

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