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A6K : Summary
Code 
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A6K
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One-letter code
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X
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Molecule name
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(3R)-3-azanyl-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
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Systematic names
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Formula
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C21 H24 Cl2 N2 O2
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Formal charge
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0
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Molecular weight
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407.333 Da
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SMILES
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| Type | Program | Version | Descriptor |
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SMILES
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ACDLabs |
12.01 |
O=C(N2CC(c1ccc(Cl)cc1)C(CO)C2)CC(N)Cc3ccc(Cl)cc3 |
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SMILES
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CACTVS |
3.385 |
N[CH](CC(=O)N1C[CH](CO)[CH](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3 |
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SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(cc3)Cl)CO)N)Cl |
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Canonical SMILES
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CACTVS |
3.385 |
N[C@@H](CC(=O)N1C[C@H](CO)[C@H](C1)c2ccc(Cl)cc2)Cc3ccc(Cl)cc3 |
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Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(ccc1C[C@H](CC(=O)N2C[C@@H]([C@H](C2)c3ccc(cc3)Cl)CO)N)Cl |
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IUPAC InChI | InChI=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-/m1/s1 |
IUPAC InChI key | ZFSKJGRASNTEBX-NSISKUIASA-N |
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wwPDB Information |
Atom count
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51 (27 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2013-11-25
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Last modified at
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2014-07-10
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Status
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Released
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Obsoleted
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Not Assigned
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Protein Data Bank 
