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- ChemComp-703: 5-(3-MORPHOLIN-4-YL-PROPYL)-2-(3-NITRO-PHENYL)-4-THIOXO-4,5-DIHYD... -

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Basic information

EntryDatabase: PDB chemical components / ID: 703
NameName: 5-(3-morpholin-4-yl-propyl)-2-(3-nitro-phenyl)-4-thioxo-4,5-dihydro-1-thia-3B,5-diaza-cyclopenta[A]pentalen-6-one
Synonyms: 6-[3-(4-MORPHOLINYL)PROPYL]-2-(3-NITROPHENYL)-5-THIOXO-5,6,-DIHYDRO-7H-THIENOL[2',3':4,5]PYRROLO[1,2-C] IMIDAZOL-7-ONE

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Chemical information

Composition
Formula: C21H20N4O4S2 / Number of atoms: 51 / Formula weight: 456.538 / Formal charge: 0
Others

1ft4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 703 / Model coordinates PDB-ID: 1FT4
History
Create componentSep 27, 2000
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04[O-][N+](=O)c1cccc(c1)c4sc3cc2C(=O)N(C(=S)n2c3c4)CCCN5CCOCC5
CACTVS 3.341[O-][N+](=O)c1cccc(c1)c2sc3cc4n(C(=S)N(CCCN5CCOCC5)C4=O)c3c2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)[N+](=O)[O-])c2cc3c(s2)cc4n3C(=S)N(C4=O)CCCN5CCOCC5

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SMILES CANONICAL

CACTVS 3.341[O-][N+](=O)c1cccc(c1)c2sc3cc4n(C(=S)N(CCCN5CCOCC5)C4=O)c3c2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)[N+](=O)[O-])c2cc3c(s2)cc4n3C(=S)N(C4=O)CCCN5CCOCC5

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InChI

InChI 1.03InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2

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InChIKey

InChI 1.03UXGUZFZBZPPZGL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-1ft4:
PHOTOCHEMICALLY-ENHANCED BINDING OF SMALL MOLECULES TO THE TUMOR NECROSIS FACTOR RECEPTOR-1

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