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- ChemComp-QVB: 5-chloranyl-6-fluoranyl-3-(2-propan-2-yloxyphenyl)-1~{H}-indole-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: QVB
NameName: 5-chloranyl-6-fluoranyl-3-(2-propan-2-yloxyphenyl)-1~{H}-indole-2-carboxamide

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Chemical information

Composition
Formula: C18H16ClFN2O2 / Number of atoms: 40 / Formula weight: 346.783 / Formal charge: 0
Others

7a14

Type: non-polymer / PDB classification: HETAIN / Three letter code: QVB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A14
History
Create componentAug 13, 2020
Initial releaseSep 23, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)Oc1ccccc1c2c([nH]c3cc(F)c(Cl)cc23)C(N)=O
OpenEye OEToolkits 2.0.7CC(C)Oc1ccccc1c2c3cc(c(cc3[nH]c2C(=O)N)F)Cl

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1ccccc1c2c([nH]c3cc(F)c(Cl)cc23)C(N)=O
OpenEye OEToolkits 2.0.7CC(C)Oc1ccccc1c2c3cc(c(cc3[nH]c2C(=O)N)F)Cl

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InChI

InChI 1.03InChI=1S/C18H16ClFN2O2/c1-9(2)24-15-6-4-3-5-10(15)16-11-7-12(19)13(20)8-14(11)22-17(16)18(21)23/h3-9,22H,1-2H3,(H2,21,23)

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InChIKey

InChI 1.03CNUHFUPIGPUPON-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7a14:
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR GSK2218325A (COMPOUND 32)

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