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- ChemComp-S53: [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]... -

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Basic information

EntryDatabase: PDB chemical components / ID: S53
NameName: [7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone

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Chemical information

Composition
Formula: C32H29FN4O2 / Number of atoms: 68 / Formula weight: 520.597 / Formal charge: 0
Others

3sfc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: S53 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SFC
History
Create componentJun 20, 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 12.01O=C(c4c1ccnc(c1n(c2ccccc2)c4Oc3cc(F)ccc3C)Cc5ccccc5)N6CCNCC6
CACTVS 3.370Cc1ccc(F)cc1Oc2n(c3ccccc3)c4c(Cc5ccccc5)nccc4c2C(=O)N6CCNCC6
OpenEye OEToolkits 1.7.2Cc1ccc(cc1Oc2c(c3ccnc(c3n2c4ccccc4)Cc5ccccc5)C(=O)N6CCNCC6)F

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(F)cc1Oc2n(c3ccccc3)c4c(Cc5ccccc5)nccc4c2C(=O)N6CCNCC6
OpenEye OEToolkits 1.7.2Cc1ccc(cc1Oc2c(c3ccnc(c3n2c4ccccc4)Cc5ccccc5)C(=O)N6CCNCC6)F

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InChI

InChI 1.03InChI=1S/C32H29FN4O2/c1-22-12-13-24(33)21-28(22)39-32-29(31(38)36-18-16-34-17-19-36)26-14-15-35-27(20-23-8-4-2-5-9-23)30(26)37(32)25-10-6-3-7-11-25/h2-15,21,34H,16-20H2,1H3

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InChIKey

InChI 1.03UIBPLELQTBSRIZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone
OpenEye OEToolkits 1.7.2[2-(5-fluoranyl-2-methyl-phenoxy)-1-phenyl-7-(phenylmethyl)pyrrolo[2,3-c]pyridin-3-yl]-piperazin-1-yl-methanone

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PDB entries

Showing all 1 items

PDB-3sfc:
Structure-Based Optimization of Potent 4- and 6-Azaindole-3-Carboxamides as Renin Inhibitors

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