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- ChemComp-TU1: 4-[2,5-bis(fluoranyl)phenyl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: TU1
NameName: 4-[2,5-bis(fluoranyl)phenyl]-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: C29H21F3N4O2 / Number of atoms: 59 / Formula weight: 514.498 / Formal charge: 0
Others

4bmm

Type: non-polymer / PDB classification: HETAIN / Three letter code: TU1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BMM
History
Create componentMay 9, 2013
Initial releaseJun 11, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / 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 12.01Fc1cc(c(F)cc1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5
CACTVS 3.385Fc1ccc(F)c(c1)c2ccc(C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cc(ccc5F)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(F)c(c1)c2ccc(C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cc(ccc5F)F

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InChI

InChI 1.03InChI=1S/C29H21F3N4O2/c30-19-6-8-24(31)23(15-19)17-5-7-22(25(32)13-17)28(37)36-27(29(38)35-20-9-11-33-12-10-20)14-18-16-34-26-4-2-1-3-21(18)26/h1-13,15-16,27,34H,14H2,(H,36,37)(H,33,35,38)/t27-/m1/s1

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InChIKey

InChI 1.03AHABCZVHHYTXPC-HHHXNRCGSA-N

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SYSTEMATIC NAME

ACDLabs 12.012',3,5'-trifluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
OpenEye OEToolkits 1.9.24-[2,5-bis(fluoranyl)phenyl]-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-4bmm:
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)-2',3, 5'-trifluoro-(1,1'-biphenyl)-4-carboxamide

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