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- ChemComp-SSR: 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylca... -

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Basic information

EntryDatabase: PDB chemical components / ID: SSR
NameName: 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indol-5-ol
Synonyms: [2-(3-Fluoro-2-methyl-benzyl)-5-hydroxy-4-methyl-1-phenyl-1H-indol-3-yl]-piperazin-1-yl-methanone

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Chemical information

Composition
Formula: C28H28FN3O2 / Number of atoms: 62 / Formula weight: 457.539 / Formal charge: 0
Others

3oot

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SSR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OOT
History
Create componentSep 1, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01O=C(c3c1c(c(O)ccc1n(c2ccccc2)c3Cc4cccc(F)c4C)C)N5CCNCC5
CACTVS 3.370Cc1c(F)cccc1Cc2n(c3ccccc3)c4ccc(O)c(C)c4c2C(=O)N5CCNCC5
OpenEye OEToolkits 1.7.0Cc1c(cccc1F)Cc2c(c3c(c(ccc3n2c4ccccc4)O)C)C(=O)N5CCNCC5

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SMILES CANONICAL

CACTVS 3.370Cc1c(F)cccc1Cc2n(c3ccccc3)c4ccc(O)c(C)c4c2C(=O)N5CCNCC5
OpenEye OEToolkits 1.7.0Cc1c(cccc1F)Cc2c(c3c(c(ccc3n2c4ccccc4)O)C)C(=O)N5CCNCC5

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InChI

InChI 1.03InChI=1S/C28H28FN3O2/c1-18-20(7-6-10-22(18)29)17-24-27(28(34)31-15-13-30-14-16-31)26-19(2)25(33)12-11-23(26)32(24)21-8-4-3-5-9-21/h3-12,30,33H,13-17H2,1-2H3

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InChIKey

InChI 1.03LWFGTVRNQYOUHL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[2-(3-fluoro-2-methylbenzyl)-5-hydroxy-4-methyl-1-phenyl-1H-indol-3-yl](piperazin-1-yl)methanone
OpenEye OEToolkits 1.7.0[2-[(3-fluoro-2-methyl-phenyl)methyl]-5-hydroxy-4-methyl-1-phenyl-indol-3-yl]-piperazin-1-yl-methanone

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PDB entries

Showing all 1 items

PDB-3oot:
Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes

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