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- ChemComp-9TJ: 3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9TJ
NameName: 3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid
Synonyms: boronic acid transition state inhibitor S03043

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Chemical information

Composition
Formula: C17H17BN4O5S / Number of atoms: 45 / Formula weight: 400.217 / Formal charge: 0
Others

5w14

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9TJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W14
History
Create componentJun 7, 2017
Initial releaseNov 29, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / PubChem_TPharma / 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 12.01C(B(O)O)(Cn2cc(c1cccc(c1)C(O)=O)nn2)NC(=O)Cc3sccc3
CACTVS 3.385OB(O)[CH](Cn1cc(nn1)c2cccc(c2)C(O)=O)NC(=O)Cc3sccc3
OpenEye OEToolkits 2.0.6B(C(Cn1cc(nn1)c2cccc(c2)C(=O)O)NC(=O)Cc3cccs3)(O)O

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SMILES CANONICAL

CACTVS 3.385OB(O)[C@H](Cn1cc(nn1)c2cccc(c2)C(O)=O)NC(=O)Cc3sccc3
OpenEye OEToolkits 2.0.6B([C@H](Cn1cc(nn1)c2cccc(c2)C(=O)O)NC(=O)Cc3cccs3)(O)O

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InChI

InChI 1.03InChI=1S/C17H17BN4O5S/c23-16(8-13-5-2-6-28-13)19-15(18(26)27)10-22-9-14(20-21-22)11-3-1-4-12(7-11)17(24)25/h1-7,9,15,26-27H,8,10H2,(H,19,23)(H,24,25)/t15-/m0/s1

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InChIKey

InChI 1.03WHXOLIBPKXZPTN-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid
OpenEye OEToolkits 2.0.63-[1-[(2~{R})-2-(dihydroxyboranyl)-2-(2-thiophen-2-ylethanoylamino)ethyl]-1,2,3-triazol-4-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-5w14:
ADC-7 in complex with boronic acid transition state inhibitor S03043

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