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- ChemComp-RBW: 3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H... -

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Basic information

EntryDatabase: PDB chemical components / ID: RBW
NameName: 3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid

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Chemical information

Composition
Formula: C20H20ClNO4S / Number of atoms: 47 / Formula weight: 405.895 / Formal charge: 0
Others

7afz

Type: non-polymer / PDB classification: HETAIN / Three letter code: RBW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AFZ
History
Create componentSep 23, 2020
Initial releaseOct 6, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3
OpenEye OEToolkits 2.0.7CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](C)(=O)=O)c(Cl)c3
OpenEye OEToolkits 2.0.7CC(C)c1cccc2c1[nH]c(c2c3ccc(c(c3)Cl)CS(=O)(=O)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H20ClNO4S/c1-11(2)14-5-4-6-15-17(19(20(23)24)22-18(14)15)12-7-8-13(16(21)9-12)10-27(3,25)26/h4-9,11,22H,10H2,1-3H3,(H,23,24)

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InChIKey

InChI 1.03GFIQTTYHVBGLFD-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7afy:
Crystal structure of the metallo-beta-lactamase VIM1 with 1306

PDB-7afz:
L1 metallo-b-lactamase with compound EBL-1306

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