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- ChemComp-OWY: 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphe... -

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Basic information

EntryDatabase: PDB chemical components / ID: OWY
NameName: 4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide

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Chemical information

Composition
Formula: C31H39N3O2 / Number of atoms: 75 / Formula weight: 485.66 / Formal charge: 0
Others

6pt3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OWY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PT3
History
Create componentJul 15, 2019
Initial releaseDec 11, 2019
External linksUniChem / ChemSpider / 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 12.01CCN(CC)C(c1ccc(cc1)C(c2cccc(c2)O)N3C(CN(C(C3)C)Cc4ccccc4)C)=O
CACTVS 3.385CCN(CC)C(=O)c1ccc(cc1)[CH](N2C[CH](C)N(C[CH]2C)Cc3ccccc3)c4cccc(O)c4
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)c1ccc(cc1)C(c2cccc(c2)O)N3CC(N(CC3C)Cc4ccccc4)C

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SMILES CANONICAL

CACTVS 3.385CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2C[C@@H](C)N(C[C@@H]2C)Cc3ccccc3)c4cccc(O)c4
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)c1ccc(cc1)[C@H](c2cccc(c2)O)N3C[C@H](N(C[C@@H]3C)Cc4ccccc4)C

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InChI

InChI 1.03InChI=1S/C31H39N3O2/c1-5-32(6-2)31(36)27-17-15-26(16-18-27)30(28-13-10-14-29(35)19-28)34-21-23(3)33(20-24(34)4)22-25-11-8-7-9-12-25/h7-19,23-24,30,35H,5-6,20-22H2,1-4H3/t23-,24+,30-/m1/s1

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InChIKey

InChI 1.03PQMGDEIHRXQPCQ-FSGGQHMVSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
OpenEye OEToolkits 2.0.74-[(~{R})-[(2~{S},5~{R})-2,5-dimethyl-4-(phenylmethyl)piperazin-1-yl]-(3-hydroxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide

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PDB entries

Showing all 1 items

PDB-6pt3:
Crystal structure of the active delta opioid receptor in complex with the small molecule agonist DPI-287

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