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- ChemComp-N12: N-[(1R)-2-[(1-{[({6-[AMINO(IMINO)METHYL]PYRIDIN-3-YL}METHYL)AMINO... -

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Basic information

EntryDatabase: PDB chemical components / ID: N12
NameName: N-[(1R)-2-[(1-{[({6-[amino(imino)methyl]pyridin-3-yl}methyl)amino]carbonyl}cyclopentyl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]glycine

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Chemical information

Composition
Formula: C24H36N6O4 / Number of atoms: 70 / Formula weight: 472.58 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: N12
History
Create componentOct 30, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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(O)CNC(C(=O)NC2(C(=O)NCc1cnc(C(=[N@H])N)cc1)CCCC2)CC3CCCCC3
CACTVS 3.341NC(=N)c1ccc(CNC(=O)C2(CCCC2)NC(=O)[CH](CC3CCCCC3)NCC(O)=O)cn1
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cn1)CNC(=O)C2(CCCC2)NC(=O)C(CC3CCCCC3)NCC(=O)O)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1ccc(CNC(=O)C2(CCCC2)NC(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cn1
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cn1)CNC(=O)C2(CCCC2)NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)/N

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InChI

InChI 1.03InChI=1S/C24H36N6O4/c25-21(26)18-9-8-17(13-27-18)14-29-23(34)24(10-4-5-11-24)30-22(33)19(28-15-20(31)32)12-16-6-2-1-3-7-16/h8-9,13,16,19,28H,1-7,10-12,14-15H2,(H3,25,26)(H,29,34)(H,30,33)(H,31,32)/t19-/m1/s1

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InChIKey

InChI 1.03OYDOPLZDDBTLCK-LJQANCHMSA-N

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SYSTEMATIC NAME

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

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orally active thrombin inhibitors in complex with thrombin and an exosite decapeptide

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