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- ChemComp-RX6: methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methylamino)-3-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: RX6
NameName: methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate

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Chemical information

Composition
Formula: C26H41ClN4O5 / Number of atoms: 77 / Formula weight: 525.081 / Formal charge: 0
Others

3q5h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RX6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3Q5H
History
Create componentFeb 14, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01Clc1cccc(c1)C(OCCNC(=O)OC)C3CCCN(C(=O)NC(CC2CCCOC2)CNC)C3
CACTVS 3.370CNC[CH](C[CH]1CCCOC1)NC(=O)N2CCC[CH](C2)[CH](OCCNC(=O)OC)c3cccc(Cl)c3
OpenEye OEToolkits 1.7.0CNCC(CC1CCCOC1)NC(=O)N2CCCC(C2)C(c3cccc(c3)Cl)OCCNC(=O)OC

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SMILES CANONICAL

CACTVS 3.370CNC[C@H](C[C@H]1CCCOC1)NC(=O)N2CCC[C@H](C2)[C@@H](OCCNC(=O)OC)c3cccc(Cl)c3
OpenEye OEToolkits 1.7.0CNC[C@H](C[C@H]1CCCOC1)NC(=O)N2CCC[C@H](C2)[C@H](c3cccc(c3)Cl)OCCNC(=O)OC

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InChI

InChI 1.03InChI=1S/C26H41ClN4O5/c1-28-16-23(14-19-6-5-12-35-18-19)30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1

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InChIKey

InChI 1.03GCNDDOJRCKHYLZ-ZXMXYHOLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate
OpenEye OEToolkits 1.7.0methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-[(3R)-oxan-3-yl]propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

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PDB entries

Showing all 1 items

PDB-3q5h:
Clinically Useful Alkyl Amine Renin Inhibitors

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