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- ChemComp-HR2: (3R,5R)-7-[3-(4-FLUOROPHENYL)-1-ISOPROPYL-8-OXO-7-PHENYL-1,4,5,6,... -

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Basic information

EntryDatabase: PDB chemical components / ID: HR2
NameName: (3R,5R)-7-[3-(4-fluorophenyl)-1-isopropyl-8-oxo-7-phenyl-1,4,5,6,7,8-hexahydropyrrolo[2,3-C]azepin-2-yl]-3,5-dihydroxyheptanoic acid

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Chemical information

Composition
Formula: C30H35FN2O5 / Number of atoms: 73 / Formula weight: 522.608 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: HR2 / Ideal coordinates details: Corina V3.40
History
Create componentJun 12, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 10.04O=C(O)CC(O)CC(O)CCc1c(c3c(n1C(C)C)C(=O)N(c2ccccc2)CCC3)c4ccc(F)cc4
CACTVS 3.341CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c3CCCN(C(=O)c13)c4ccccc4
OpenEye OEToolkits 1.5.0CC(C)n1c(c(c2c1C(=O)N(CCC2)c3ccccc3)c4ccc(cc4)F)CCC(CC(CC(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c3CCCN(C(=O)c13)c4ccccc4
OpenEye OEToolkits 1.5.0CC(C)n1c(c(c2c1C(=O)N(CCC2)c3ccccc3)c4ccc(cc4)F)CC[C@H](C[C@H](CC(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C30H35FN2O5/c1-19(2)33-26(15-14-23(34)17-24(35)18-27(36)37)28(20-10-12-21(31)13-11-20)25-9-6-16-32(30(38)29(25)33)22-7-4-3-5-8-22/h3-5,7-8,10-13,19,23-24,34-35H,6,9,14-18H2,1-2H3,(H,36,37)/t23-,24-/m1/s1

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InChIKey

InChI 1.03OMBVEVHRIQULKW-DNQXCXABSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,5R)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-8-oxo-7-phenyl-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits 1.5.0(3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[5,4-c]azepin-2-yl]-3,5-dihydroxy-heptanoic acid

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PDB entries

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PDB-2q6b:
Design and synthesis of novel, conformationally restricted HMG-COA reductase inhibitors

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