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- ChemComp-PSM: N-[DIHYDROXY(PROPYL)-LAMBDA~4~-SULFANYL]THREONYL-N~1~-{4-[AMINO(I... -

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Basic information

EntryDatabase: PDB chemical components / ID: PSM
NameName: N-[dihydroxy(propyl)-lambda~4~-sulfanyl]threonyl-N~1~-{4-[amino(imino)methyl]benzyl}methioninamide
Synonyms: N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID

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Chemical information

Composition
Formula: C20H33N5O5S2 / Number of atoms: 65 / Formula weight: 487.637 / Formal charge: 0
Others

1wqv

0TH

MET

00S

Type: peptide-like / PDB classification: HETAIN / Three letter code: PSM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1WQV / Subcomponent: 0TH, MET, 00S
History
Create componentOct 14, 2004
Modify subcomponent listMar 23, 2011
Modify aromatic flagJun 4, 2011
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 12.01O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCSC)C(O)C)CCC
CACTVS 3.370CCC[S](=O)(=O)N[CH]([CH](C)O)C(=O)N[CH](CCSC)C(=O)NCc1ccc(cc1)C(N)=N
OpenEye OEToolkits 1.7.0CCCS(=O)(=O)NC(C(C)O)C(=O)NC(CCSC)C(=O)NCc1ccc(cc1)C(=N)N

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SMILES CANONICAL

CACTVS 3.370CCC[S](=O)(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(N)=N
OpenEye OEToolkits 1.7.0CCCS(=O)(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(=N)N

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InChI

InChI 1.03InChI=1S/C20H33N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)/t13-,16-,17+/m0/s1

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InChIKey

InChI 1.03AIIJKVORRBMJHS-RRQGHBQHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(propylsulfonyl)-D-threonyl-N-(4-carbamimidoylbenzyl)-L-methioninamide
OpenEye OEToolkits 1.7.0(2R,3S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-methylsulfanyl-1-oxo-butan-2-yl]-3-hydroxy-2-(propylsulfonylamino)butanamide

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PDB entries

Showing all 1 items

PDB-1wqv:
Human Factor Viia-Tissue Factor Complexed with propylsulfonamide-D-Thr-Met-p-aminobenzamidine

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