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- ChemComp-93W: (2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino... -

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Basic information

EntryDatabase: PDB chemical components / ID: 93W
NameName: (2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid

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Chemical information

Composition
Formula: C21H16ClN3O4 / Number of atoms: 45 / Formula weight: 409.822 / Formal charge: 0
Others

5nai

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 93W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NAI
History
Create componentApr 17, 2017
Initial releaseMay 17, 2017
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c(nc2Cl)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c(nc2Cl)C(=O)N[C@H](Cc3c[nH]c4c3cccc4)C(=O)O)O

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InChI

InChI 1.03InChI=1S/C21H16ClN3O4/c22-19-14-7-2-1-6-13(14)18(26)17(25-19)20(27)24-16(21(28)29)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16,23,26H,9H2,(H,24,27)(H,28,29)/t16-/m1/s1

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InChIKey

InChI 1.03PVDFWPDMZYPBMH-MRXNPFEDSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R})-2-[(1-chloranyl-4-oxidanyl-isoquinolin-3-yl)carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid

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PDB entries

Showing all 2 items

PDB-5n58:
di-Zinc VIM-5 metallo-beta-lactamase in complex with (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-D-tryptophan (Compound 1)

PDB-5nai:
mono-Zinc VIM-5 metallo-beta-lactamase in complex with (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-D-tryptophan (Compound 1)

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