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- ChemComp-GFZ: 4-(4-oxidanylidene-1'-propan-2-yl-spiro[3~{H}-chromene-2,4'-piper... -

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Basic information

EntryDatabase: PDB chemical components / ID: GFZ
NameName: 4-(4-oxidanylidene-1'-propan-2-yl-spiro[3~{H}-chromene-2,4'-piperidine]-6-yl)-~{N}-phenyl-benzamide

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Chemical information

Composition
Formula: C29H30N2O3 / Number of atoms: 64 / Formula weight: 454.56 / Formal charge: 0
Others

6hnx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GFZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6HNX
History
Create componentSep 17, 2018
Initial releaseDec 26, 2018
External linksUniChem / ChemSpider / PubChem / 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 3.385CC(C)N1CCC2(CC1)CC(=O)c3cc(ccc3O2)c4ccc(cc4)C(=O)Nc5ccccc5
OpenEye OEToolkits 2.0.6CC(C)N1CCC2(CC1)CC(=O)c3cc(ccc3O2)c4ccc(cc4)C(=O)Nc5ccccc5

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SMILES CANONICAL

CACTVS 3.385CC(C)N1CCC2(CC1)CC(=O)c3cc(ccc3O2)c4ccc(cc4)C(=O)Nc5ccccc5
OpenEye OEToolkits 2.0.6CC(C)N1CCC2(CC1)CC(=O)c3cc(ccc3O2)c4ccc(cc4)C(=O)Nc5ccccc5

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InChI

InChI 1.03InChI=1S/C29H30N2O3/c1-20(2)31-16-14-29(15-17-31)19-26(32)25-18-23(12-13-27(25)34-29)21-8-10-22(11-9-21)28(33)30-24-6-4-3-5-7-24/h3-13,18,20H,14-17,19H2,1-2H3,(H,30,33)

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InChIKey

InChI 1.03XQDWUPXCNFCIBY-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.64-(4-oxidanylidene-1'-propan-2-yl-spiro[3~{H}-chromene-2,4'-piperidine]-6-yl)-~{N}-phenyl-benzamide

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PDB entries

Showing all 1 items

PDB-6hnx:
TRANSCRIPTIONAL REPRESSOR ETHR FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH BDM35133

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