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- ChemComp-NA9: N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({6-[AMINO(IMINO)METHYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: NA9
NameName: N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-({6-[amino(imino)methyl]pyridin-3-yl}methyl)-N~2~-methyl-L-alaninamide
Synonyms: 2-((R)-1-(((S)-1-((6-CARBAMIMIDOYLPYRIDIN-3-YL)METHYLAMINO)-1-OXOPROPAN-2-YL)(METHYL)AMINO)-3-CYCLOHEXYL-1-OXOPROPAN-2-

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Chemical information

Composition
Formula: C22H34N6O4 / Number of atoms: 66 / Formula weight: 446.543 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: NA9
History
Create componentOct 27, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(O)CNC(C(=O)N(C)C(C(=O)NCc1cnc(C(=[N@H])N)cc1)C)CC2CCCCC2
CACTVS 3.341C[CH](N(C)C(=O)[CH](CC1CCCCC1)NCC(O)=O)C(=O)NCc2ccc(nc2)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cn1)CNC(=O)C(C)N(C)C(=O)C(CC2CCCCC2)NCC(=O)O)N

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SMILES CANONICAL

CACTVS 3.341C[C@H](N(C)C(=O)[C@@H](CC1CCCCC1)NCC(O)=O)C(=O)NCc2ccc(nc2)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cn1)CNC(=O)[C@H](C)N(C)C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)/N

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InChI

InChI 1.03InChI=1S/C22H34N6O4/c1-14(21(31)27-12-16-8-9-17(20(23)24)25-11-16)28(2)22(32)18(26-13-19(29)30)10-15-6-4-3-5-7-15/h8-9,11,14-15,18,26H,3-7,10,12-13H2,1-2H3,(H3,23,24)(H,27,31)(H,29,30)/t14-,18+/m0/s1

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InChIKey

InChI 1.03XVBUQSSETBYPJB-KBXCAEBGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-[(6-carbamimidoylpyridin-3-yl)methyl]-N~2~-methyl-L-alaninamide
OpenEye OEToolkits 1.5.02-[[(2R)-1-[[(2S)-1-[(6-carbamimidoylpyridin-3-yl)methylamino]-1-oxo-propan-2-yl]-methyl-amino]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid

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PDB-2a2x:
Orally Active Thrombin Inhibitors in Complex with Thrombin Inh12

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