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- ChemComp-JT7: N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: JT7
NameName: N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide

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Chemical information

Composition
Formula: C19H30BClN2O5 / Number of atoms: 58 / Formula weight: 412.716 / Formal charge: 0
Others

6bhm
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JT7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BHM
History
Create componentNov 1, 2017
Initial releaseJun 26, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01Clc1c(C(NC(C(NC(CC(C)C)B(O)O)=O)CC(C)C)=O)ccc(OC)c1
CACTVS 3.385COc1ccc(C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(C)C)B(O)O)c(Cl)c1
OpenEye OEToolkits 2.0.6B(C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1Cl)OC)(O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)B(O)O)c(Cl)c1
OpenEye OEToolkits 2.0.6B([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(cc1Cl)OC)(O)O

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InChI

InChI 1.03InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1

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InChIKey

InChI 1.03IUZAVACFOSUDSF-IRXDYDNUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
OpenEye OEToolkits 2.0.6[(1~{R})-1-[[(2~{S})-2-[(2-chloranyl-4-methoxy-phenyl)carbonylamino]-4-methyl-pentanoyl]amino]-3-methyl-butyl]boronic acid

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PDB entries

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PDB-6n80:
S. aureus ClpP bound to anti-4a

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