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- ChemComp-WVH: 4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R... -

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Basic information

EntryDatabase: PDB chemical components / ID: WVH
NameName: 4-[4-[2,4-bis(fluoranyl)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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Chemical information

Composition
Formula: C33H29F3N6O2 / Number of atoms: 73 / Formula weight: 598.618 / Formal charge: 0
Others

4c0c

Type: non-polymer / PDB classification: HETAIN / Three letter code: WVH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C0C
History
Create componentAug 1, 2013
Initial releaseAug 20, 2014
Modify descriptorSep 5, 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(F)cc(F)cc2)CC3)cc4F)Cc6c5ccccc5nc6
CACTVS 3.385Fc1ccc(N2CCN(CC2)c3ccc(C(=O)N[CH](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F)c1
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6F)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(N2CCN(CC2)c3ccc(C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6)c(F)c3)c(F)c1
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6F)F

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InChI

InChI 1.03InChI=1S/C33H29F3N6O2/c34-22-5-8-31(28(36)18-22)42-15-13-41(14-16-42)24-6-7-26(27(35)19-24)32(43)40-30(33(44)39-23-9-11-37-12-10-23)17-21-20-38-29-4-2-1-3-25(21)29/h1-12,18-20,30,38H,13-17H2,(H,40,43)(H,37,39,44)/t30-/m1/s1

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InChIKey

InChI 1.03WRESLWUWFGDSMV-SSEXGKCCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01Nalpha-{4-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide
OpenEye OEToolkits 1.9.24-[4-[2,4-bis(fluoranyl)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-4c0c:
Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(2,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide.

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