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- ChemComp-NSX: N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenyle... -

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Basic information

EntryDatabase: PDB chemical components / ID: NSX
NameName: N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-tyrosinamide

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Chemical information

Composition
Formula: C57H64N8O6 / Number of atoms: 135 / Formula weight: 957.168 / Formal charge: 0
Others

3h89

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NSX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H89
History
Create componentJul 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / PubChem_TPharma / 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 11.02O=C(NCCCCC(NC(=O)Cc2ccc(c1ccccc1)cc2)C(=O)NC(C(=O)NC(C(=O)NCCc3ccccc3)Cc4ccc(O)cc4)CCCNC(=[N@H])N)Cc6ccc(c5ccccc5)cc6
CACTVS 3.352NC(=N)NCCC[CH](NC(=O)[CH](CCCCNC(=O)Cc1ccc(cc1)c2ccccc2)NC(=O)Cc3ccc(cc3)c4ccccc4)C(=O)N[CH](Cc5ccc(O)cc5)C(=O)NCCc6ccccc6
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCNC(=O)C(Cc2ccc(cc2)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCNC(=O)Cc3ccc(cc3)c4ccccc4)NC(=O)Cc5ccc(cc5)c6ccccc6

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SMILES CANONICAL

CACTVS 3.352NC(=N)NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(cc1)c2ccccc2)NC(=O)Cc3ccc(cc3)c4ccccc4)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)NCCc6ccccc6
OpenEye OEToolkits 1.7.0[H]/N=C(\N)/NCCC[C@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCCc2ccccc2)NC(=O)[C@H](CCCCNC(=O)Cc3ccc(cc3)c4ccccc4)NC(=O)Cc5ccc(cc5)c6ccccc6

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InChI

InChI 1.03InChI=1S/C57H64N8O6/c58-57(59)62-35-12-20-50(56(71)65-51(37-41-25-31-48(66)32-26-41)54(69)61-36-33-40-13-4-1-5-14-40)64-55(70)49(63-53(68)39-43-23-29-47(30-24-43)45-17-8-3-9-18-45)19-10-11-34-60-52(67)38-42-21-27-46(28-22-42)44-15-6-2-7-16-44/h1-9,13-18,21-32,49-51,66H,10-12,19-20,33-39H2,(H,60,67)(H,61,69)(H,63,68)(H,64,70)(H,65,71)(H4,58,59,62)/t49-,50+,51-/m0/s1

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InChIKey

InChI 1.03IFVMSTPAHOWZAK-HLRAQNEOSA-N

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SYSTEMATIC NAME

ACDLabs 11.02N~2~,N~6~-bis(biphenyl-4-ylacetyl)-L-lysyl-D-arginyl-N-(2-phenylethyl)-L-tyrosinamide
OpenEye OEToolkits 1.6.1(2S)-N-[(2R)-5-carbamimidamido-1-[[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(phenethylamino)propan-2-yl]amino]-1-oxo-pentan-2-yl]-2,6-bis[2-(4-phenylphenyl)ethanoylamino]hexanamide

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PDB entries

Showing all 1 items

PDB-3h89:
A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors(compound 4)

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