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- ChemComp-8MI: N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8MI
NameName: N-(R-carboxy-ethyl)-alpha-(S)-(2-phenylethyl)glycyl-L-arginine-N-phenylamide

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Chemical information

Composition
Formula: C25H35N6O4 / Number of atoms: 70 / Formula weight: 483.583 / Formal charge: 1
Others

1sln

INH

Type: non-polymer / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1SLN / Replaces: INH
History
Create componentSep 22, 2021
Initial releaseSep 29, 2021
Other modificationOct 22, 2021
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 12.01O=C(Nc1ccccc1)C(CCCNC(=[NH2+])N)NC(=O)C(CCc1ccccc1)NC(C)C(=O)O
CACTVS 3.385C[CH](N[CH](CCc1ccccc1)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.7CC(C(=O)O)NC(CCc1ccccc1)C(=O)NC(CCCNC(=[NH2+])N)C(=O)Nc2ccccc2

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SMILES CANONICAL

CACTVS 3.385C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H](C(=O)O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)Nc2ccccc2

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InChI

InChI 1.03InChI=1S/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/p+1/t17-,20+,21+/m1/s1

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InChIKey

InChI 1.03HDGWGGCPTVXRNA-QMMLZNLJSA-O

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SYSTEMATIC NAME

ACDLabs 12.01amino{[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]amino}methaniminium
OpenEye OEToolkits 2.0.7[azanyl-[[(4~{S})-5-oxidanylidene-4-[[(2~{S})-2-[[(2~{R})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-phenyl-butanoyl]amino]-5-phenylazanyl-pentyl]amino]methylidene]azanium

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PDB entries

Showing all 2 items

PDB-1sln:
CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF HUMAN FIBROBLAST STROMELYSIN-1 INHIBITED WITH THE N-CARBOXY-ALKYL INHIBITOR L-702,842

PDB-2srt:
CATALYTIC DOMAIN OF HUMAN STROMELYSIN-1 AT PH 5.5 AND 40OC COMPLEXED WITH INHIBITOR

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