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- ChemComp-D99: (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: D99
NameName: (3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid

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Chemical information

Composition
Formula: C28H34Cl2N2O5 / Number of atoms: 71 / Formula weight: 549.486 / Formal charge: 0
Others

3asx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D99 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ASX
History
Create componentJan 12, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01O=C(N1CCCC(C(=O)O)C1)CCC(=O)N(c2ccc(Cl)cc2C(O)c3ccccc3Cl)CC(C)(C)C
CACTVS 3.370CC(C)(C)CN(C(=O)CCC(=O)N1CCC[CH](C1)C(O)=O)c2ccc(Cl)cc2[CH](O)c3ccccc3Cl
OpenEye OEToolkits 1.7.0CC(C)(C)CN(c1ccc(cc1C(c2ccccc2Cl)O)Cl)C(=O)CCC(=O)N3CCCC(C3)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)CN(C(=O)CCC(=O)N1CCC[C@H](C1)C(O)=O)c2ccc(Cl)cc2[C@H](O)c3ccccc3Cl
OpenEye OEToolkits 1.7.0CC(C)(C)CN(c1ccc(cc1[C@@H](c2ccccc2Cl)O)Cl)C(=O)CCC(=O)N3CCC[C@H](C3)C(=O)O

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InChI

InChI 1.03InChI=1S/C28H34Cl2N2O5/c1-28(2,3)17-32(25(34)13-12-24(33)31-14-6-7-18(16-31)27(36)37)23-11-10-19(29)15-21(23)26(35)20-8-4-5-9-22(20)30/h4-5,8-11,15,18,26,35H,6-7,12-14,16-17H2,1-3H3,(H,36,37)/t18-,26-/m1/s1

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InChIKey

InChI 1.03SGSZXPGOMQXFLD-WXTAPIANSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-1-{4-[{4-chloro-2-[(S)-(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid
OpenEye OEToolkits 1.7.0(3R)-1-[4-[[4-chloro-2-[(S)-(2-chlorophenyl)-hydroxy-methyl]phenyl]-(2,2-dimethylpropyl)amino]-4-oxo-butanoyl]piperidine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3asx:
Human Squalene synthase in complex with 1-{4-[{4-chloro-2-[(2-chlorophenyl)(hydroxy)methyl]phenyl}(2,2-dimethylpropyl)amino]-4-oxobutanoyl}piperidine-3-carboxylic acid

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