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- ChemComp-97U: (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylide... -

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Basic information

EntryDatabase: PDB chemical components / ID: 97U
NameName: (2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid
Commenttoxin*YM

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Chemical information

Composition
Formula: C20H18ClNO6 / Number of atoms: 46 / Formula weight: 403.813 / Formal charge: 0
Others

7w9n

Type: non-polymer / PDB classification: HETAIN / Three letter code: 97U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7W9N
History
Create componentJan 11, 2022
Initial releaseJan 19, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / GtoPharmacology / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.385C[CH]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[CH](Cc3ccccc3)C(O)=O
OpenEye OEToolkits 2.0.7CC1Cc2c(cc(c(c2C(=O)O1)O)C(=O)NC(Cc3ccccc3)C(=O)O)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[C@@H](Cc3ccccc3)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@H]1Cc2c(cc(c(c2C(=O)O1)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)Cl

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InChI

InChI 1.03InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1

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InChIKey

InChI 1.03RWQKHEORZBHNRI-BMIGLBTASA-N

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PDB entries

Showing all 4 items

PDB-7w9n:
THE STRUCTURE OF OBA33-OTA COMPLEX

PDB-8ihs:
Cryo-EM structure of ochratoxin A-detoxifying amidohydrolase ADH3 in complex with ochratoxin A

PDB-8j85:
Cryo-EM structure of ochratoxin A-detoxifying amidohydrolase ADH3 mutant S88E in complex with ochratoxin A

PDB-8yak:
Cryo-EM structure and rational engineering of a novel efficient ochratoxin A-detoxifying amidohydrolase

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