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- ChemComp-7HI: (3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydroc... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7HI
NameName: (3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyheptanoic acid

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Chemical information

Composition
Formula: C31H38N2O5 / Number of atoms: 76 / Formula weight: 518.644 / Formal charge: 0
Others

3cd5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7HI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CD5
History
Create componentFeb 27, 2008
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 10.04O=C(O)CC(O)CC(O)CCn1c(c(c2c1CCCCC2)C(=O)Nc4ccc(c3ccccc3)cc4)CC
CACTVS 3.341CCc1n(CC[CH](O)C[CH](O)CC(O)=O)c2CCCCCc2c1C(=O)Nc3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.5.0CCc1c(c2c(n1CCC(CC(CC(=O)O)O)O)CCCCC2)C(=O)Nc3ccc(cc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.341CCc1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c2CCCCCc2c1C(=O)Nc3ccc(cc3)c4ccccc4
OpenEye OEToolkits 1.5.0CCc1c(c2c(n1CC[C@H](C[C@H](CC(=O)O)O)O)CCCCC2)C(=O)Nc3ccc(cc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C31H38N2O5/c1-2-27-30(31(38)32-23-15-13-22(14-16-23)21-9-5-3-6-10-21)26-11-7-4-8-12-28(26)33(27)18-17-24(34)19-25(35)20-29(36)37/h3,5-6,9-10,13-16,24-25,34-35H,2,4,7-8,11-12,17-20H2,1H3,(H,32,38)(H,36,37)/t24-,25-/m1/s1

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InChIKey

InChI 1.03OUBFNRRLNMXSKZ-JWQCQUIFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits 1.5.0(3R,5R)-7-[2-ethyl-3-[(4-phenylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid

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PDB entries

Showing all 1 items

PDB-3cd5:
Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors

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