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- ChemComp-8T3: N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8T3
NameName: N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox
Synonyms: N-[3-[(1S,3S,6S)-5-amino-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

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Chemical information

Composition
Formula: C19H18ClFN4O / Number of atoms: 44 / Formula weight: 372.824 / Formal charge: 0
Others

4bfd

Type: non-polymer / PDB classification: HETAIN / Three letter code: 8T3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BFD
History
Create componentMar 18, 2013
Modify synonymsMar 18, 2013
Initial releaseJun 19, 2013
Modify descriptorSep 5, 2014
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / 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 12.01Clc1ccc(nc1)C(=O)Nc2cc(c(F)cc2)C4(N=C(N)C3CC3C4)C
CACTVS 3.385C[C]1(C[CH]2C[CH]2C(=N1)N)c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F
OpenEye OEToolkits 1.9.2CC1(CC2CC2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@]1(C[C@@H]2C[C@@H]2C(=N1)N)c3cc(NC(=O)c4ccc(Cl)cn4)ccc3F
OpenEye OEToolkits 1.9.2C[C@]1(C[C@@H]2C[C@@H]2C(=N1)N)c3cc(ccc3F)NC(=O)c4ccc(cn4)Cl

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InChI

InChI 1.03InChI=1S/C19H18ClFN4O/c1-19(8-10-6-13(10)17(22)25-19)14-7-12(3-4-15(14)21)24-18(26)16-5-2-11(20)9-23-16/h2-5,7,9-10,13H,6,8H2,1H3,(H2,22,25)(H,24,26)/t10-,13-,19-/m0/s1

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InChIKey

InChI 1.03MELPDVINWCDKRF-JXBWDGJFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{3-[(1S,4S,6S)-2-amino-4-methyl-3-azabicyclo[4.1.0]hept-2-en-4-yl]-4-fluorophenyl}-5-chloropyridine-2-carboxamide
OpenEye OEToolkits 1.9.2N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4bfd:
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND

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