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- ChemComp-MM9: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2... -

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Basic information

EntryDatabase: PDB chemical components / ID: MM9
NameName: (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide

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Chemical information

Composition
Formula: C24H36N6O3 / Number of atoms: 69 / Formula weight: 456.581 / Formal charge: 0
Others

4bam

Type: non-polymer / PDB classification: HETAIN / Three letter code: MM9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BAM
History
Create componentSep 14, 2012
Initial releaseJan 11, 2013
Modify descriptorSep 5, 2014
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(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)N(C)C)C2CCCCC2)CC3
CACTVS 3.385CN(C)C(=O)CN[CH](C1CCCCC1)C(=O)N2CC[CH]2C(=O)NCc3ccc(cc3)C(N)=N
OpenEye OEToolkits 1.9.2CN(C)C(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCc3ccc(cc3)C(=N)N

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N
OpenEye OEToolkits 1.9.2[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC(=O)N(C)C)\N

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InChI

InChI 1.03InChI=1S/C24H36N6O3/c1-29(2)20(31)15-27-21(17-6-4-3-5-7-17)24(33)30-13-12-19(30)23(32)28-14-16-8-10-18(11-9-16)22(25)26/h8-11,17,19,21,27H,3-7,12-15H2,1-2H3,(H3,25,26)(H,28,32)/t19-,21+/m0/s1

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InChIKey

InChI 1.03UBUHFANKPRTXGI-PZJWPPBQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-N-(4-carbamimidoylbenzyl)-1-[(2R)-2-cyclohexyl-2-{[2-(dimethylamino)-2-oxoethyl]amino}acetyl]azetidine-2-carboxamide
OpenEye OEToolkits 1.9.2(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4bam:
Thrombin in complex with inhibitor

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