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- ChemComp-TW5: (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: TW5
NameName: (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide

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Chemical information

Composition
Formula: C33H30ClFN6O2 / Number of atoms: 73 / Formula weight: 597.082 / Formal charge: 0
Others

4c28

Type: non-polymer / PDB classification: HETAIN / Three letter code: TW5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4c28
History
Create componentAug 19, 2013
Initial releaseSep 3, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / ChEMBL / 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)c2c(F)cc(cc2)N4CCN(c3ccc(Cl)cc3)CC4)Cc6c5ccccc5nc6
CACTVS 3.385Fc1cc(ccc1C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(Cl)cc6
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6)Cl

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SMILES CANONICAL

CACTVS 3.385Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(Cl)cc6
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6)Cl

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InChI

InChI 1.03InChI=1S/C33H30ClFN6O2/c34-23-5-7-25(8-6-23)40-15-17-41(18-16-40)26-9-10-28(29(35)20-26)32(42)39-31(33(43)38-24-11-13-36-14-12-24)19-22-21-37-30-4-2-1-3-27(22)30/h1-14,20-21,31,37H,15-19H2,(H,39,42)(H,36,38,43)/t31-/m1/s1

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InChIKey

InChI 1.03JVZAEFLHUYIXPY-WJOKGBTCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01Nalpha-{4-[4-(4-chlorophenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide
OpenEye OEToolkits 1.9.24-[4-(4-chlorophenyl)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-4c28:
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-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide.

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