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- ChemComp-BO9: N1-[(1R)-1-(DIHYDROXYBORYL)ETHYL]-N2-[(TERT-BUTOXYCARBONYL)-D-GAM... -

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Basic information

EntryDatabase: PDB chemical components / ID: BO9
NameName: N1-[(1R)-1-(dihydroxyboryl)ethyl]-N2-[(tert-butoxycarbonyl)-D-gamma-glutamyl]-N6-[(benzyloxy)carbonyl-L-lysinamide
Synonyms: BOC-GAMMA-D-GLU-L-LYS(CBZ)-D-BOROALA

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Chemical information

Composition
Formula: C26H41BN4O10 / Number of atoms: 82 / Formula weight: 580.436 / Formal charge: 0
Others

1z6f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BO9 / Model coordinates PDB-ID: 1Z6F
History
Create componentApr 18, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / DrugBank / PubChem / SureChEMBL / 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 10.04O=C(OC(C)(C)C)NC(C(=O)O)CCC(=O)NC(C(=O)NC(B(O)O)C)CCCCNC(=O)OCc1ccccc1
CACTVS 3.341C[CH](NC(=O)[CH](CCCCNC(=O)OCc1ccccc1)NC(=O)CC[CH](NC(=O)OC(C)(C)C)C(O)=O)B(O)O
OpenEye OEToolkits 1.5.0B(C(C)NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)CCC(C(=O)O)NC(=O)OC(C)(C)C)(O)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(O)=O)B(O)O
OpenEye OEToolkits 1.5.0B([C@@H](C)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)(O)O

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InChI

InChI 1.03InChI=1S/C26H41BN4O10/c1-17(27(38)39)29-22(33)19(12-8-9-15-28-24(36)40-16-18-10-6-5-7-11-18)30-21(32)14-13-20(23(34)35)31-25(37)41-26(2,3)4/h5-7,10-11,17,19-20,38-39H,8-9,12-16H2,1-4H3,(H,28,36)(H,29,33)(H,30,32)(H,31,37)(H,34,35)/t17-,19+,20+/m1/s1

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InChIKey

InChI 1.03OTTYWVUOPWENAJ-HOJAQTOUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(tert-butoxycarbonyl)-L-gamma-glutamyl-N~6~-[(benzyloxy)carbonyl]-N-[(1S)-1-(dihydroxyboranyl)ethyl]-L-lysinamide
OpenEye OEToolkits 1.5.0(2S)-5-[[(2S)-1-[[(1S)-1-(dihydroxyboranyl)ethyl]amino]-1-oxo-6-phenylmethoxycarbonylamino-hexan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-pentanoic acid

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PDB entries

Showing all 1 items

PDB-1z6f:
Crystal structure of penicillin-binding protein 5 from E. coli in complex with a boronic acid inhibitor

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