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- ChemComp-KD7: N-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: KD7
NameName: N-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C33H42N8O4S2 / Number of atoms: 89 / Formula weight: 678.868 / Formal charge: 0
Others

6n4t

HCI

KCJ

VAL

KCM

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KD7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N4T / Subcomponent: HCI, KCJ, VAL, KCM
History
Create componentNov 20, 2018
Initial releaseOct 2, 2019
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 12.01C(=O)(CCc1ccccc1)NC(C(=O)NC(C(=O)NC(CCCNC(\N)=N)C(c2sc3c(n2)cccc3)O)C(C)C)Cc4cscn4
CACTVS 3.385CC(C)[CH](NC(=O)[CH](Cc1cscn1)NC(=O)CCc2ccccc2)C(=O)N[CH](CCCNC(N)=N)[CH](O)c3sc4ccccc4n3
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)NC(CCCNC(=N)N)C(c1nc2ccccc2s1)O)NC(=O)C(Cc3cscn3)NC(=O)CCc4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)c3sc4ccccc4n3
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NCCC[C@@H]([C@@H](c1nc2ccccc2s1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cscn3)NC(=O)CCc4ccccc4

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InChI

InChI 1.03InChI=1S/C33H42N8O4S2/c1-20(2)28(41-30(44)25(17-22-18-46-19-37-22)38-27(42)15-14-21-9-4-3-5-10-21)31(45)39-24(12-8-16-36-33(34)35)29(43)32-40-23-11-6-7-13-26(23)47-32/h3-7,9-11,13,18-20,24-25,28-29,43H,8,12,14-17H2,1-2H3,(H,38,42)(H,39,45)(H,41,44)(H4,34,35,36)/t24-,25-,28-,29-/m0/s1

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InChIKey

InChI 1.03AHZGKBJWEMYHLE-NSIYGSDQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide
OpenEye OEToolkits 2.0.6(2~{S})-~{N}-[(1~{S},2~{S})-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxidanyl-pentan-2-yl]-3-methyl-2-[[(2~{S})-2-(3-phenylpropanoylamino)-3-(1,3-thiazol-4-yl)propanoyl]amino]butanamide

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PDB entries

Showing all 1 items

PDB-6n4t:
Crystal structure of Matriptase1 in complex with a peptidomimetic benzothiazole

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