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- ChemComp-J5Y: Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluoroben... -

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Basic information

EntryDatabase: PDB chemical components / ID: J5Y
NameName: Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide

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Chemical information

Composition
Formula: C34H32ClFN6O2 / Number of atoms: 76 / Formula weight: 611.108 / Formal charge: 0
Others

4uvr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J5Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UVR
History
Create componentAug 8, 2014
Initial releaseNov 26, 2014
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / 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

ACDLabs 12.01O=C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c2c(ccc(Cl)c2)C)CC3)cc4F)Cc6c5ccccc5nc6
CACTVS 3.385Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(c(F)c3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6
OpenEye OEToolkits 1.7.6Cc1ccc(cc1N2CCN(CC2)c3ccc(c(c3)F)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)Nc6ccncc6)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(c(F)c3)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6
OpenEye OEToolkits 1.7.6Cc1ccc(cc1N2CCN(CC2)c3ccc(c(c3)F)C(=O)N[C@H](Cc4c[nH]c5c4cccc5)C(=O)Nc6ccncc6)Cl

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InChI

InChI 1.03InChI=1S/C34H32ClFN6O2/c1-22-6-7-24(35)19-32(22)42-16-14-41(15-17-42)26-8-9-28(29(36)20-26)33(43)40-31(34(44)39-25-10-12-37-13-11-25)18-23-21-38-30-5-3-2-4-27(23)30/h2-13,19-21,31,38H,14-18H2,1H3,(H,40,43)(H,37,39,44)/t31-/m1/s1

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InChIKey

InChI 1.03JYSKTRNZALHBHU-WJOKGBTCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01Nalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide
OpenEye OEToolkits 1.7.64-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide

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PDB entries

Showing all 1 items

PDB-4uvr:
Binding mode, selectivity and potency of N-indolyl-oxopyridinyl-4- amino-propanyl-based inhibitors targeting Trypanosoma cruzi CYP51

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