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- ChemComp-9MX: (R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-carbamoy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9MX
NameName: (R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-4-methyl-piperidine-2-carboxylic acid

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Chemical information

Composition
Formula: C28H38N6O6S / Number of atoms: 79 / Formula weight: 586.703 / Formal charge: 0
Others

4ayy

04P

ASN

NAS

MCP

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9MX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AYY / Subcomponent: 04P, ASN, NAS, MCP
History
Create componentJun 24, 2012
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 12.01O=C(N1C(C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)CC(=O)NCC4CCCN(C(=[N@H])N)C4
CACTVS 3.370C[CH]1CCN([CH](C1)C(O)=O)C(=O)[CH](CC(=O)NC[CH]2CCCN(C2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.7.6CC1CCN(C(C1)C(=O)O)C(=O)C(CC(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3

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SMILES CANONICAL

CACTVS 3.370C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CC(=O)NC[C@@H]2CCCN(C2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.7.6[H]/N=C(/N)\N1CCC[C@H](C1)CNC(=O)C[C@@H](C(=O)N2CC[C@H](C[C@@H]2C(=O)O)C)NS(=O)(=O)c3ccc4ccccc4c3

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InChI

InChI 1.03InChI=1S/C28H38N6O6S/c1-18-10-12-34(24(13-18)27(37)38)26(36)23(15-25(35)31-16-19-5-4-11-33(17-19)28(29)30)32-41(39,40)22-9-8-20-6-2-3-7-21(20)14-22/h2-3,6-9,14,18-19,23-24,32H,4-5,10-13,15-17H2,1H3,(H3,29,30)(H,31,35)(H,37,38)/t18-,19+,23+,24-/m1/s1

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InChIKey

InChI 1.03BPPNPBQJRWCUDE-RJADORODSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4R)-1-[N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-N~2~-(naphthalen-2-ylsulfonyl)-L-asparaginyl]-4-methylpiperidine-2-carboxylic acid
OpenEye OEToolkits 1.7.6(2R,4R)-1-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl]-4-methyl-piperidine-2-carboxylic acid

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PDB entries

Showing all 1 items

PDB-4ayy:
Human thrombin - inhibitor complex

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