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- ChemComp-OQ8: ~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: OQ8
NameName: ~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{S})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide

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Chemical information

Composition
Formula: C33H40F3N7O3 / Number of atoms: 86 / Formula weight: 639.711 / Formal charge: 0
Others

6yg6

Type: non-polymer / PDB classification: HETAIN / Three letter code: OQ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YG6
History
Create componentMar 27, 2020
Initial releaseAug 12, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(N[CH]5CCN(C5)C(=O)CC)n4)c3)cc2C(F)(F)F
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC(C1)Nc2nccc(n2)Oc3cc(ccc3C)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)CC

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SMILES CANONICAL

CACTVS 3.385CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(N[C@H]5CCN(C5)C(=O)CC)n4)c3)cc2C(F)(F)F
OpenEye OEToolkits 2.0.7CCC(=O)N1CC[C@@H](C1)Nc2nccc(n2)Oc3cc(ccc3C)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)CC

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InChI

InChI 1.03InChI=1S/C33H40F3N7O3/c1-4-30(44)43-13-11-26(21-43)39-32-37-12-10-29(40-32)46-28-18-23(7-6-22(28)3)31(45)38-25-9-8-24(27(19-25)33(34,35)36)20-42-16-14-41(5-2)15-17-42/h6-10,12,18-19,26H,4-5,11,13-17,20-21H2,1-3H3,(H,38,45)(H,37,39,40)/t26-/m0/s1

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InChIKey

InChI 1.03UGBPGPFLKSJLMW-SANMLTNESA-N

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PDB entries

Showing all 1 items

PDB-6yg6:
Crystal structure of MKK7 (MAP2K7) covalently bound with type-II inhibitor TL10-105

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