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- ChemComp-UEK: N-{5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydr... -

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Basic information

EntryDatabase: PDB chemical components / ID: UEK
NameName: N-{5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl}-2-(4-fluorophenyl)acetamide

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Chemical information

Composition
Formula: C29H30Cl2FN3O3 / Number of atoms: 68 / Formula weight: 558.471 / Formal charge: 0
Others

4cyo

Type: non-polymer / PDB classification: HETAIN / Three letter code: UEK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CYO
History
Create componentApr 14, 2014
Initial releaseOct 1, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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(N3CC(c2ccc(Cl)c(NC(=O)Cc1ccc(F)cc1)c2)C(CO)C3)CC(N)Cc4ccc(Cl)cc4
CACTVS 3.385N[CH](CC(=O)N1C[CH](CO)[CH](C1)c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)Cc4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(c(c3)NC(=O)Cc4ccc(cc4)F)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)c(NC(=O)Cc3ccc(F)cc3)c2)Cc4ccc(Cl)cc4
OpenEye OEToolkits 1.7.6c1cc(ccc1C[C@H](CC(=O)N2C[C@@H]([C@H](C2)c3ccc(c(c3)NC(=O)Cc4ccc(cc4)F)Cl)CO)N)Cl

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InChI

InChI 1.03InChI=1S/C29H30Cl2FN3O3/c30-22-6-1-18(2-7-22)11-24(33)14-29(38)35-15-21(17-36)25(16-35)20-5-10-26(31)27(13-20)34-28(37)12-19-3-8-23(32)9-4-19/h1-10,13,21,24-25,36H,11-12,14-17,33H2,(H,34,37)/t21-,24-,25-/m1/s1

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InChIKey

InChI 1.03UXESSWKATFQQDS-NQHRYMMQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl}-2-(4-fluorophenyl)acetamide
OpenEye OEToolkits 1.7.6N-[5-[(3S,4R)-1-[(3R)-3-azanyl-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chloranyl-phenyl]-2-(4-fluorophenyl)ethanamide

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PDB entries

Showing all 1 items

PDB-4cyo:
Leishmania major N-myristoyltransferase in complex with a hybrid inhibitor (compound 21).

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