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- ChemComp-117: 7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYR... -

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Basic information

EntryDatabase: PDB chemical components / ID: 117
NameName: 7-[2-(4-fluoro-phenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoyl-pyrrol-1-yl]- 3,5-dihydroxy-heptanoic acid
Synonyms: ATORVASTATIN

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Chemical information

Composition
Formula: C33H35FN2O5 / Number of atoms: 76 / Formula weight: 558.64 / Formal charge: 0
Others

1hwk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 117 / Model coordinates PDB-ID: 1HWK
History
Create componentJan 17, 2001
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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)CCn2c(c(c(c2c1ccc(F)cc1)c3ccccc3)C(=O)Nc4ccccc4)C(C)C
CACTVS 3.341CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccccc4
OpenEye OEToolkits 1.5.0CC(C)c1c(c(c(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)C(=O)Nc4ccccc4

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SMILES CANONICAL

CACTVS 3.341CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccccc4
OpenEye OEToolkits 1.5.0CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)C(=O)Nc4ccccc4

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InChI

InChI 1.03InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1

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InChIKey

InChI 1.03XUKUURHRXDUEBC-KAYWLYCHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits 1.5.0(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid

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PDB entries

Showing all 6 items

PDB-1hwk:
COMPLEX OF THE CATALYTIC PORTION OF HUMAN HMG-COA REDUCTASE WITH ATORVASTATIN

PDB-8pkn:
CryoEM structure of catalytic domain of human HMG-CoA reductase with its inhibitor atorvastatin

PDB-9cy3:
Outward-facing Atorvastatin-bound OATP1B1 with sybody Sb5

PDB-9gu6:
NCS-1 bound to FDA ligand 3

PDB-9ol5:
Rabbit Ryanodine Receptor 1: Atorvastatin Bound Closed Conformation

PDB-9pwo:
Pig Ryanodine Receptor 1 R615C Mutant: Atorvastatin Bound Open Conformation

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