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- ChemComp-046: 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 046
NameName: 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide

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Chemical information

Composition
Formula: C28H30F3N7O3 / Number of atoms: 71 / Formula weight: 569.578 / Formal charge: 0
Others

3ugc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 46 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UGC
History
Create componentNov 10, 2011
Modify formulaJun 26, 2012
Modify nameJun 26, 2012
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 12.01O=C(Nc5ncnc(Oc1cc4c(cc1)N(C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CC3)C)CC4)c5)C
CACTVS 3.370CN1CCN(CC1)Cc2ccc(NC(=O)N3CCc4cc(Oc5cc(NC(C)=O)ncn5)ccc34)cc2C(F)(F)F
OpenEye OEToolkits 1.7.6CC(=O)Nc1cc(ncn1)Oc2ccc3c(c2)CCN3C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.370CN1CCN(CC1)Cc2ccc(NC(=O)N3CCc4cc(Oc5cc(NC(C)=O)ncn5)ccc34)cc2C(F)(F)F
OpenEye OEToolkits 1.7.6CC(=O)Nc1cc(ncn1)Oc2ccc3c(c2)CCN3C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C

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InChI

InChI 1.03InChI=1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39)

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InChIKey

InChI 1.03VQLNKQZLPGLOSI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide
OpenEye OEToolkits 1.7.65-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide

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PDB entries

Showing all 3 items

PDB-3ugc:
Structural basis of Jak2 inhibition by the type II inhibtor NVP-BBT594

PDB-4o2z:
Crystal Structure of MPK3 from Leishmania donovani, LdBPK_100540 in the presence of NVP-BBT594

PDB-7rn6:
High-resolution crystal structure of human JAK2 kinase domain (JH1) bound to type-II inhibitor BBT594

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