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- ChemComp-62T: {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 62T
NameName: {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone

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Chemical information

Composition
Formula: C33H36F6N4O5S / Number of atoms: 85 / Formula weight: 714.718 / Formal charge: 0
Others

5hmi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 62T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HMI
History
Create componentJan 18, 2016
Initial releaseApr 6, 2016
External linksUniChem / ChemSpider / 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 12.01C1(CCCN(C1CCC)C(=O)c2c(C(F)(F)F)ccnc2)(Oc3cc(C(F)(F)F)sc3)C(N4CCN(CC4)c5ccccc5OCCO)=O
CACTVS 3.385CCC[CH]1N(CCC[C]1(Oc2csc(c2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCO)C(=O)c5cnccc5C(F)(F)F
OpenEye OEToolkits 2.0.4CCCC1C(CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OCCO)Oc5cc(sc5)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CCC[C@H]1N(CCC[C@@]1(Oc2csc(c2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCO)C(=O)c5cnccc5C(F)(F)F
OpenEye OEToolkits 2.0.4CCC[C@@H]1[C@@](CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OCCO)Oc5cc(sc5)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C33H36F6N4O5S/c1-2-6-27-31(48-22-19-28(49-21-22)33(37,38)39,10-5-12-43(27)29(45)23-20-40-11-9-24(23)32(34,35)36)30(46)42-15-13-41(14-16-42)25-7-3-4-8-26(25)47-18-17-44/h3-4,7-9,11,19-21,27,44H,2,5-6,10,12-18H2,1H3/t27-,31+/m1/s1

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InChIKey

InChI 1.03KEKDAGVCTZPOAA-JOMNFKBKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]methanone
OpenEye OEToolkits 2.0.4[(2~{R},3~{S})-3-[4-[2-(2-hydroxyethyloxy)phenyl]piperazin-1-yl]carbonyl-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxy-piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone

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PDB entries

Showing all 1 items

PDB-5hmi:
HDM2 in complex with a 3,3-Disubstituted Piperidine

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