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- ChemComp-72X: (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S... -

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Basic information

EntryDatabase: PDB chemical components / ID: 72X
NameName: (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide

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Chemical information

Composition
Formula: C28H46ClN3O3 / Number of atoms: 81 / Formula weight: 508.136 / Formal charge: 0
Others

3gw5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 72X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GW5
History
Create componentApr 1, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(NC(CC1CCCCC1)CNC)N3CCCC(C(O)(c2cccc(Cl)c2)CCCCOC)C3
CACTVS 3.341CNC[CH](CC1CCCCC1)NC(=O)N2CCC[CH](C2)[C](O)(CCCCOC)c3cccc(Cl)c3
OpenEye OEToolkits 1.5.0CNCC(CC1CCCCC1)NC(=O)N2CCCC(C2)C(CCCCOC)(c3cccc(c3)Cl)O

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SMILES CANONICAL

CACTVS 3.341CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCCOC)c3cccc(Cl)c3
OpenEye OEToolkits 1.5.0CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](CCCCOC)(c3cccc(c3)Cl)O

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InChI

InChI 1.03InChI=1S/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/m1/s1

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InChIKey

InChI 1.03LGUUOHMUYOBFQP-MAARLIENSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide
OpenEye OEToolkits 1.5.0(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxy-pentyl]-N-[(2S)-1-cyclohexyl-3-methylamino-propan-2-yl]piperidine-1-carboxamide

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PDB entries

Showing all 1 items

PDB-3gw5:
Crystal structure of human renin complexed with a novel inhibitor

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