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- ChemComp-6A8: ((R)-1-((S)-3-(4-(aminomethyl)phenyl)-2-benzamidopropaneamido)-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6A8
NameName: ((R)-1-((S)-3-(4-(aminomethyl)phenyl)-2-benzamidopropaneamido)-4-guanidinobutyl)boronic acid, cyclic double ester with glycerol

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Chemical information

Composition
Formula: C25H35BN6O5 / Number of atoms: 72 / Formula weight: 510.394 / Formal charge: 0
Others

5idk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6A8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IDK
History
Create componentFeb 25, 2016
Initial releaseDec 14, 2016
External linksUniChem / ChemSpider / 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 12.01O=C(NC(Cc1ccc(cc1)CN)C(NC(B2OC(CO)CO2)CCCN/C(N)=N)=O)c3ccccc3
CACTVS 3.385NCc1ccc(C[CH](NC(=O)c2ccccc2)C(=O)N[CH](CCCNC(N)=N)B3OC[CH](CO)O3)cc1
OpenEye OEToolkits 2.0.4B1(OCC(O1)CO)C(CCCNC(=N)N)NC(=O)C(Cc2ccc(cc2)CN)NC(=O)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)B3OC[C@H](CO)O3)cc1
OpenEye OEToolkits 2.0.4[H]/N=C(\N)/NCCC[C@@H](B1OC[C@@H](O1)CO)NC(=O)[C@H](Cc2ccc(cc2)CN)NC(=O)c3ccccc3

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InChI

InChI 1.03InChI=1S/C25H35BN6O5/c27-14-18-10-8-17(9-11-18)13-21(31-23(34)19-5-2-1-3-6-19)24(35)32-22(7-4-12-30-25(28)29)26-36-16-20(15-33)37-26/h1-3,5-6,8-11,20-22,33H,4,7,12-16,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t20-,21-,22-/m0/s1

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InChIKey

InChI 1.03UBPZINWFQYNJIA-FKBYEOEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(aminomethyl)-Nalpha-(benzenecarbonyl)-N-{(1R)-4-carbamimidamido-1-[(4S)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]butyl}-L-phenylalaninamide
OpenEye OEToolkits 2.0.4~{N}-[(2~{S})-3-[4-(aminomethyl)phenyl]-1-[[(1~{R})-4-carbamimidamido-1-[(4~{S})-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]butyl]amino]-1-oxidanylidene-propan-2-yl]benzamide

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PDB entries

Showing all 1 items

PDB-5idk:
Crystal structure of West Nile Virus NS2B-NS3 protease in complex with a capped dipeptide boronate inhibitor

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