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- ChemComp-A6M: (3R)-3-amino-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorophenyl)-4-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: A6M
NameName: (3R)-3-amino-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one

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Chemical information

Composition
Formula: C21H24Cl2N2O2 / Number of atoms: 51 / Formula weight: 407.333 / Formal charge: 0
Others

4cyn

Type: non-polymer / PDB classification: HETAIN / Three letter code: A6M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CYN
History
Create componentApr 14, 2014
Initial releaseOct 1, 2014
External linksUniChem / ChemSpider / BindingDB / 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 12.01O=C(N2CC(c1ccc(Cl)cc1)C(CO)C2)CC(N)Cc3ccc(Cl)cc3
CACTVS 3.385N[CH](CC(=O)N1C[CH](CO)[CH](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(cc3)Cl)CO)N)Cl

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CC(=O)N1C[C@@H](CO)[C@@H](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3
OpenEye OEToolkits 1.7.6c1cc(ccc1C[C@H](CC(=O)N2C[C@H]([C@@H](C2)c3ccc(cc3)Cl)CO)N)Cl

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InChI

InChI 1.03InChI=1S/C21H24Cl2N2O2/c22-17-5-1-14(2-6-17)9-19(24)10-21(27)25-11-16(13-26)20(12-25)15-3-7-18(23)8-4-15/h1-8,16,19-20,26H,9-13,24H2/t16-,19+,20-/m0/s1

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InChIKey

InChI 1.03ZFSKJGRASNTEBX-DBVUQKKJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-3-amino-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
OpenEye OEToolkits 1.7.6(3R)-3-azanyl-4-(4-chlorophenyl)-1-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one

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PDB entries

Showing all 1 items

PDB-4cyn:
Leishmania major N-myristoyltransferase in complex with an aminoacylpyrrolidine inhibitor (2b)

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