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- ChemComp-18I: 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamin... -

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Basic information

EntryDatabase: PDB chemical components / ID: 18I
NameName: 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide

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Chemical information

Composition
Formula: C29H22F2N4O2 / Number of atoms: 59 / Formula weight: 496.507 / Formal charge: 0
Others

4bfk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 18I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4bfk
History
Create componentApr 8, 2013
Other modificationApr 19, 2013
Initial releaseSep 4, 2013
External linksUniChem / ChemSpider / 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 12.01Fc1cccc(c1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5
CACTVS 3.370Fc1cccc(c1)c2ccc(C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cccc(c5)F

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SMILES CANONICAL

CACTVS 3.370Fc1cccc(c1)c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cccc(c5)F

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InChI

InChI 1.03InChI=1S/C29H22F2N4O2/c30-21-5-3-4-18(14-21)19-8-9-24(25(31)15-19)28(36)35-27(29(37)34-22-10-12-32-13-11-22)16-20-17-33-26-7-2-1-6-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m0/s1

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InChIKey

InChI 1.03QLYGOABRPGBQNG-MHZLTWQESA-N

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SYSTEMATIC NAME

ACDLabs 12.013,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
OpenEye OEToolkits 1.7.62-fluoranyl-4-(3-fluorophenyl)-N-[(2S)-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-4bjk:
CYP51 of Trypanosoma brucei bound to (S)-N-(3-(1H-indol-3-yl)-1-oxo-1- (pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4- carboxamide

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