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- ChemComp-845: N-(3-{5-[5-(1H-INDOL-4-YL)-1,3,4-OXADIAZOL-2-YL]-3-(TRIFLUOROMETH... -

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Basic information

EntryDatabase: PDB chemical components / ID: 845
NameName: N-(3-{5-[5-(1H-indol-4-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}benzyl)-L-alaninamide

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Chemical information

Composition
Formula: C24H22F3N7O2 / Number of atoms: 58 / Formula weight: 497.472 / Formal charge: 0
Others

2y1x

Type: non-polymer / PDB classification: HETAIN / Three letter code: 845 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2Y1X
History
Create componentDec 10, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

CACTVS 3.352C[CH](N)C(=O)NCc1cccc(c1)N2NC(=CC2=C3NN=C(O3)c4cccc5[nH]ccc45)C(F)(F)F
OpenEye OEToolkits 1.6.1CC(C(=O)NCc1cccc(c1)N2C(=C3NN=C(O3)c4cccc5c4cc[nH]5)C=C(N2)C(F)(F)F)N

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SMILES CANONICAL

CACTVS 3.352C[C@H](N)C(=O)NCc1cccc(c1)N\2NC(=CC\2=C3\NN=C(O3)c4cccc5[nH]ccc45)C(F)(F)F
OpenEye OEToolkits 1.6.1C[C@@H](C(=O)NCc1cccc(c1)N2C(=C3NN=C(O3)c4cccc5c4cc[nH]5)C=C(N2)C(F)(F)F)N

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InChI

InChI 1.03InChI=1S/C24H22F3N7O2/c1-13(28)21(35)30-12-14-4-2-5-15(10-14)34-19(11-20(33-34)24(25,26)27)23-32-31-22(36-23)17-6-3-7-18-16(17)8-9-29-18/h2-11,13,29,32-33H,12,28H2,1H3,(H,30,35)/b23-19-/t13-/m0/s1

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InChIKey

InChI 1.03AIYASLHMGKXCHQ-NTBIESDESA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2S)-2-amino-N-[[3-[5-[5-(1H-indol-4-yl)-3H-1,3,4-oxadiazol-2-ylidene]-3-(trifluoromethyl)-2H-pyrazol-1-yl]phenyl]methyl]propanamide

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PDB entries

Showing all 1 items

PDB-2y1x:
CRYSTAL STRUCTURE OF COACTIVATOR ASSOCIATED ARGININE METHYLTRANSFERASE 1 (CARM1) IN COMPLEX WITH SINEFUNGIN AND INDOLE INHIBITOR

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