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- ChemComp-R8W: 7-propan-2-yl-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1~{H}-indole... -

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Basic information

EntryDatabase: PDB chemical components / ID: R8W
NameName: 7-propan-2-yl-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid

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Chemical information

Composition
Formula: C21H20N4O2 / Number of atoms: 47 / Formula weight: 360.409 / Formal charge: 0
Others

7aez

Type: non-polymer / PDB classification: HETAIN / Three letter code: R8W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AEZ
History
Create componentSep 18, 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(Cn4cncn4)cc3
OpenEye OEToolkits 2.0.7CC(C)c1cccc2c1[nH]c(c2c3ccc(cc3)Cn4cncn4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(Cn4cncn4)cc3
OpenEye OEToolkits 2.0.7CC(C)c1cccc2c1[nH]c(c2c3ccc(cc3)Cn4cncn4)C(=O)O

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InChI

InChI 1.03InChI=1S/C21H20N4O2/c1-13(2)16-4-3-5-17-18(20(21(26)27)24-19(16)17)15-8-6-14(7-9-15)10-25-12-22-11-23-25/h3-9,11-13,24H,10H2,1-2H3,(H,26,27)

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InChIKey

InChI 1.03PWOCNZSEEMMUEH-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7aez:
Crystal structure of the metallo-beta-lactamase NDM-7 with 407

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