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- ChemComp-NZ8: 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-(5-oxidanylidene-6-py... -

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Basic information

EntryDatabase: PDB chemical components / ID: NZ8
NameName: 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-(5-oxidanylidene-6-pyridin-4-yl-pyrido[2,3-b][1,5]benzoxazepin-9-yl)urea

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Chemical information

Composition
Formula: C25H15ClF3N5O3 / Number of atoms: 52 / Formula weight: 525.867 / Formal charge: 0
Others

6tpa

Type: non-polymer / PDB classification: HETAIN / Three letter code: NZ8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6TPA
History
Create componentJan 13, 2020
Initial releaseNov 18, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385FC(F)(F)c1cc(NC(=O)Nc2ccc3N(C(=O)c4cccnc4Oc3c2)c5ccncc5)ccc1Cl
OpenEye OEToolkits 2.0.7c1cc2c(nc1)Oc3cc(ccc3N(C2=O)c4ccncc4)NC(=O)Nc5ccc(c(c5)C(F)(F)F)Cl

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)c1cc(NC(=O)Nc2ccc3N(C(=O)c4cccnc4Oc3c2)c5ccncc5)ccc1Cl
OpenEye OEToolkits 2.0.7c1cc2c(nc1)Oc3cc(ccc3N(C2=O)c4ccncc4)NC(=O)Nc5ccc(c(c5)C(F)(F)F)Cl

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InChI

InChI 1.03InChI=1S/C25H15ClF3N5O3/c26-19-5-3-14(12-18(19)25(27,28)29)32-24(36)33-15-4-6-20-21(13-15)37-22-17(2-1-9-31-22)23(35)34(20)16-7-10-30-11-8-16/h1-13H,(H2,32,33,36)

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InChIKey

InChI 1.03NQHGDUGVQSAKOR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6tpa:
CDK8/CyclinC in complex with drug ETP-50775

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