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- ChemComp-A5T: (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cy... -

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Basic information

EntryDatabase: PDB chemical components / ID: A5T
NameName: (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

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Chemical information

Composition
Formula: C33H32Cl3F2N3O2 / Number of atoms: 75 / Formula weight: 646.982 / Formal charge: 0
Others

3g70

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A5T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G70
History
Create componentFeb 18, 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 10.04Clc1cccc(c1Cl)CN(C(=O)C4=C(c2ccc(cc2)CCCOc3c(F)ccc(F)c3Cl)CC5NC4CNC5)C6CC6
CACTVS 3.341Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([CH]4CNC[CH](C3)N4)C(=O)N(Cc5cccc(Cl)c5Cl)C6CC6)c1Cl
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)Cl)CN(C2CC2)C(=O)C3=C(CC4CNCC3N4)c5ccc(cc5)CCCOc6c(ccc(c6Cl)F)F

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SMILES CANONICAL

CACTVS 3.341Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([C@H]4CNC[C@@H](C3)N4)C(=O)N(Cc5cccc(Cl)c5Cl)C6CC6)c1Cl
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)Cl)CN(C2CC2)C(=O)C3=C(C[C@@H]4CNC[C@H]3N4)c5ccc(cc5)CCCOc6c(ccc(c6Cl)F)F

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InChI

InChI 1.03InChI=1S/C33H32Cl3F2N3O2/c34-25-5-1-4-21(30(25)35)18-41(23-10-11-23)33(42)29-24(15-22-16-39-17-28(29)40-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39-40H,2-3,10-11,14-18H2/t22-,28-/m1/s1

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InChIKey

InChI 1.03SXZFQYPWEANJGQ-SKCUWOTOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
OpenEye OEToolkits 1.5.0(1S,5R)-7-[4-[3-(2-chloro-3,6-difluoro-phenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-7-ene-8-carboxamide

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PDB entries

Showing all 1 items

PDB-3g70:
Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors

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