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- ChemComp-S35: (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: S35
NameName: (3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid

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Chemical information

Composition
Formula: C26H30FN3O5 / Number of atoms: 65 / Formula weight: 483.532 / Formal charge: 0
Others

4az3

Type: non-polymer / PDB classification: HETAIN / Three letter code: S35 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AZ3
History
Create componentJun 22, 2012
Initial releaseSep 21, 2012
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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(O)CC(c1ccccc1C)NC(=O)c3nn(c2c(F)cccc2)c(OCC(O)C(C)(C)C)c3
CACTVS 3.385Cc1ccccc1[CH](CC(O)=O)NC(=O)c2cc(OC[CH](O)C(C)(C)C)n(n2)c3ccccc3F
OpenEye OEToolkits 1.9.2Cc1ccccc1C(CC(=O)O)NC(=O)c2cc(n(n2)c3ccccc3F)OCC(C(C)(C)C)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccccc1[C@H](CC(O)=O)NC(=O)c2cc(OC[C@H](O)C(C)(C)C)n(n2)c3ccccc3F
OpenEye OEToolkits 1.9.2Cc1ccccc1[C@H](CC(=O)O)NC(=O)c2cc(n(n2)c3ccccc3F)OC[C@@H](C(C)(C)C)O

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InChI

InChI 1.03InChI=1S/C26H30FN3O5/c1-16-9-5-6-10-17(16)19(14-24(32)33)28-25(34)20-13-23(35-15-22(31)26(2,3)4)30(29-20)21-12-8-7-11-18(21)27/h5-13,19,22,31H,14-15H2,1-4H3,(H,28,34)(H,32,33)/t19-,22-/m0/s1

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InChIKey

InChI 1.03PUJVTKSRQZHCAT-UGKGYDQZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-3-({[1-(2-fluorophenyl)-5-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid
OpenEye OEToolkits 1.9.2(3S)-3-[[5-[(2R)-3,3-dimethyl-2-oxidanyl-butoxy]-1-(2-fluorophenyl)pyrazol-3-yl]carbonylamino]-3-(2-methylphenyl)propanoic acid

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PDB entries

Showing all 1 items

PDB-4az3:
crystal structure of cathepsin a, complexed with 15a

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