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- ChemComp-RKD: (2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]et... -

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Basic information

EntryDatabase: PDB chemical components / ID: RKD
NameName: (2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium
Synonyms: (1S)-2-AMINO-1-(4-CHLOROPHENYL)-1-(4-(1H-PYRAZOL-4-YL)PHENYL)ETHAN-1-OL

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Chemical information

Composition
Formula: C17H17ClN3O / Number of atoms: 39 / Formula weight: 314.789 / Formal charge: 1
Others

4axa

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RKD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4AXA
History
Create componentJun 12, 2012
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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(cc1)C(O)(c3ccc(c2cnnc2)cc3)C[NH3+]
CACTVS 3.370[NH3+]C[C](O)(c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c[nH]nc2)C(C[NH3+])(c3ccc(cc3)Cl)O

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SMILES CANONICAL

CACTVS 3.370[NH3+]C[C@@](O)(c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c[nH]nc2)[C@@](C[NH3+])(c3ccc(cc3)Cl)O

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InChI

InChI 1.03InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/p+1/t17-/m0/s1

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InChIKey

InChI 1.03IIRWNGPLJQXWFJ-KRWDZBQOSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-(4-chlorophenyl)-2-hydroxy-2-[4-(1H-pyrazol-4-yl)phenyl]ethanaminium
OpenEye OEToolkits 1.7.6[(2S)-2-(4-chlorophenyl)-2-oxidanyl-2-[4-(1H-pyrazol-4-yl)phenyl]ethyl]azanium

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PDB entries

Showing all 2 items

PDB-4axa:
Structure of PKA-PKB chimera complexed with (1S)-2-amino-1-(4- chlorophenyl)-1-(4-(1H-pyrazol-4-yl)phenyl)ethan-1-ol

PDB-8x5l:
The Crystal Structure of PRKACA from Biortus.

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