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- ChemComp-QV5: 5-chloranyl-6-fluoranyl-3-(4-piperazin-1-yl-2-propan-2-yloxy-phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: QV5
NameName: 5-chloranyl-6-fluoranyl-3-(4-piperazin-1-yl-2-propan-2-yloxy-phenyl)-1~{H}-indole-2-carboxamide

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Chemical information

Composition
Formula: C22H24ClFN4O2 / Number of atoms: 54 / Formula weight: 430.903 / Formal charge: 0
Others

7a15

Type: non-polymer / PDB classification: HETAIN / Three letter code: QV5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7A15
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)Oc1cc(ccc1c2c([nH]c3cc(F)c(Cl)cc23)C(N)=O)N4CCNCC4
OpenEye OEToolkits 2.0.7CC(C)Oc1cc(ccc1c2c3cc(c(cc3[nH]c2C(=O)N)F)Cl)N4CCNCC4

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1cc(ccc1c2c([nH]c3cc(F)c(Cl)cc23)C(N)=O)N4CCNCC4
OpenEye OEToolkits 2.0.7CC(C)Oc1cc(ccc1c2c3cc(c(cc3[nH]c2C(=O)N)F)Cl)N4CCNCC4

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InChI

InChI 1.03InChI=1S/C22H24ClFN4O2/c1-12(2)30-19-9-13(28-7-5-26-6-8-28)3-4-14(19)20-15-10-16(23)17(24)11-18(15)27-21(20)22(25)29/h3-4,9-12,26-27H,5-8H2,1-2H3,(H2,25,29)

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InChIKey

InChI 1.03MOVJBOWCKBGZHU-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7a15:
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR GSK2224863A (COMPOUND 42)

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