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- ChemComp-2YT: L-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhex... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2YT
NameName: L-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
Synonyms: PHE-PHE-ARG-chloromethylketone

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C25H35ClN6O3 / Number of atoms: 70 / Formula weight: 503.037 / Formal charge: 0
Others

4q7z

PHE

PHE

AR7

0QE

Type: peptide-like / PDB classification: HETAIN / Three letter code: 2YT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Q7Z / Subcomponent: PHE, PHE, AR7, 0QE
History
Create componentApr 29, 2014
Initial releaseSep 3, 2014
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 12.01ClCC(O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])N
CACTVS 3.385N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=N)[CH](O)CCl
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=N)N)C(CCl)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)CCl
OpenEye OEToolkits 1.7.6[H]/N=C(/N)\NCCC[C@@H]([C@@H](CCl)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)N

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InChI

InChI 1.03InChI=1S/C25H35ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,33H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/t19-,20-,21-,22+/m0/s1

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InChIKey

InChI 1.03ZKHBINZTIMXMQW-MYGLTJDJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01L-phenylalanyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]-L-phenylalaninamide
OpenEye OEToolkits 1.7.6(2S)-2-azanyl-N-[(2S)-1-[[(2S,3S)-6-carbamimidamido-1-chloranyl-2-oxidanyl-hexan-3-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-3-phenyl-propanamide

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PDB entries

Showing all 1 items

PDB-4q7z:
Neutrophil serine protease 4 (PRSS57) with phe-phe-arg-chloromethylketone (FFR-cmk)

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