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- ChemComp-MIU: N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4-[(DIAMINO... -

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Basic information

EntryDatabase: PDB chemical components / ID: MIU
NameName: N-{(1S)-1-{[4-(3-aminopropyl)piperazin-1-yl]carbonyl}-4-[(diaminomethylene)amino]butyl}-3-(trifluoromethyl)benzenesulfonamide
Synonyms: L-ARGININE TEMPLATE INHIBITOR CS107

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Chemical information

Composition
Formula: C20H32F3N7O3S / Number of atoms: 66 / Formula weight: 507.573 / Formal charge: 0
Others

1w7g

025

ARG

026

Type: peptide-like / PDB classification: HETAIN / Three letter code: MIU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1W7G / Subcomponent: 025, ARG, 026
History
Create componentSep 2, 2004
Modify subcomponent listFeb 24, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / ZINC / 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 12.01FC(F)(F)c1cc(ccc1)S(=O)(=O)NC(C(=O)N2CCN(CCCN)CC2)CCC/N=C(\\N)N
CACTVS 3.385NCCCN1CCN(CC1)C(=O)[CH](CCCN=C(N)N)N[S](=O)(=O)c2cccc(c2)C(F)(F)F
OpenEye OEToolkits 1.7.5c1cc(cc(c1)S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCN(CC2)CCCN)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385NCCCN1CCN(CC1)C(=O)[C@H](CCCN=C(N)N)N[S](=O)(=O)c2cccc(c2)C(F)(F)F
OpenEye OEToolkits 1.7.5c1cc(cc(c1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCN(CC2)CCCN)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C20H32F3N7O3S/c21-20(22,23)15-4-1-5-16(14-15)34(32,33)28-17(6-2-8-27-19(25)26)18(31)30-12-10-29(11-13-30)9-3-7-24/h1,4-5,14,17,28H,2-3,6-13,24H2,(H4,25,26,27)/t17-/m0/s1

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InChIKey

InChI 1.03KGJKWHCPJPBEJP-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{(2S)-1-[4-(3-aminopropyl)piperazin-1-yl]-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}-3-(trifluoromethyl)benzenesulfonamide
OpenEye OEToolkits 1.7.02-[(4S)-5-[4-(3-azanylpropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine

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PDB entries

Showing all 1 items

PDB-1w7g:
Alpha-thrombin complex with sulfated hirudin (residues 54-65) and L- Arginine template inhibitor CS107

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