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- ChemComp-5PI: N-(ETHYLSULFONYL)-5-PROPOXY-L-TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)MET... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5PI
NameName: N-(ethylsulfonyl)-5-propoxy-L-tryptophyl-N~1~-{4-[amino(imino)methyl]benzyl}-L-glutamamide
Synonyms: 2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE

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Chemical information

Composition
Formula: C29H39N7O6S / Number of atoms: 82 / Formula weight: 613.728 / Formal charge: 0
Others

1wv7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5PI / Model coordinates PDB-ID: 1WV7
History
Create componentDec 17, 2004
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(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)CC)Cc3c2cc(OCCC)ccc2nc3)CCC(=O)N
CACTVS 3.341CCCOc1ccc2[nH]cc(C[CH](N[S](=O)(=O)CC)C(=O)N[CH](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N)c2c1
OpenEye OEToolkits 1.5.0CCCOc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N)NS(=O)(=O)CC

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SMILES CANONICAL

CACTVS 3.341CCCOc1ccc2[nH]cc(C[C@@H](N[S](=O)(=O)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N)c2c1
OpenEye OEToolkits 1.5.0CCCOc1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N)NS(=O)(=O)CC

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InChI

InChI 1.03InChI=1S/C29H39N7O6S/c1-3-13-42-21-9-10-23-22(15-21)20(17-33-23)14-25(36-43(40,41)4-2)29(39)35-24(11-12-26(30)37)28(38)34-16-18-5-7-19(8-6-18)27(31)32/h5-10,15,17,24-25,33,36H,3-4,11-14,16H2,1-2H3,(H2,30,37)(H3,31,32)(H,34,38)(H,35,39)/t24-,25+/m0/s1

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InChIKey

InChI 1.03UHMORXPPNXDKHY-LOSJGSFVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(ethylsulfonyl)-5-propoxy-D-tryptophyl-N~1~-(4-carbamimidoylbenzyl)-L-glutamamide
OpenEye OEToolkits 1.5.0(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R)-2-(ethylsulfonylamino)-3-(5-propoxy-1H-indol-3-yl)propanoyl]amino]pentanediamide

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PDB entries

Showing all 1 items

PDB-1wv7:
Human Factor Viia-Tissue Factor Complexed with ethylsulfonamide-D-5-propoxy-Trp-Gln-p-aminobenzamidine

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