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- ChemComp-A7T: (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethox... -

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Basic information

EntryDatabase: PDB chemical components / ID: A7T
NameName: (1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

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Chemical information

Composition
Formula: C35H39Cl2N3O3 / Number of atoms: 82 / Formula weight: 620.608 / Formal charge: 0
Others

3g6z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A7T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G6Z
History
Create componentFeb 18, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Nikkaji / PubChem / PubChem_TPharma / 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 10.04Clc6cc(cc(Cl)c6OCCOc5ccc(C3=C(C(=O)N(C1CC1)Cc2cccc(c2C)C)C4NC(C3)CNC4)cc5)C
CACTVS 3.341Cc1cc(Cl)c(OCCOc2ccc(cc2)C3=C([CH]4CNC[CH](C3)N4)C(=O)N(Cc5cccc(C)c5C)C6CC6)c(Cl)c1
OpenEye OEToolkits 1.5.0Cc1cccc(c1C)CN(C2CC2)C(=O)C3=C(CC4CNCC3N4)c5ccc(cc5)OCCOc6c(cc(cc6Cl)C)Cl

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SMILES CANONICAL

CACTVS 3.341Cc1cc(Cl)c(OCCOc2ccc(cc2)C3=C([C@H]4CNC[C@@H](C3)N4)C(=O)N(Cc5cccc(C)c5C)C6CC6)c(Cl)c1
OpenEye OEToolkits 1.5.0Cc1cccc(c1C)CN(C2CC2)C(=O)C3=C(C[C@@H]4CNC[C@H]3N4)c5ccc(cc5)OCCOc6c(cc(cc6Cl)C)Cl

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InChI

InChI 1.03InChI=1S/C35H39Cl2N3O3/c1-21-15-30(36)34(31(37)16-21)43-14-13-42-28-11-7-24(8-12-28)29-17-26-18-38-19-32(39-26)33(29)35(41)40(27-9-10-27)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,15-16,26-27,32,38-39H,9-10,13-14,17-20H2,1-3H3/t26-,32-/m1/s1

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InChIKey

InChI 1.03VKBBVOVNGWGZCA-HVIPQOSHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
OpenEye OEToolkits 1.5.0(1S,5R)-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methyl-phenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-7-ene-8-carboxamide

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PDB entries

Showing all 1 items

PDB-3g6z:
Design and Preparation of Potent, Non-Peptidic, Bioavailable Renin Inhibitors

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