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- ChemComp-I01: (4R)-4-(2-FLUORO-6-HYDROXY-3-METHOXY-BENZOYL)-BENZOIC ACID (3R)-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: I01
NameName: (4R)-4-(2-fluoro-6-hydroxy-3-methoxy-benzoyl)-benzoic acid (3R)-3-[(pyridine-4-carbonyl)amino]-azepan-4-yl ester

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Chemical information

Composition
Formula: C27H26FN3O6 / Number of atoms: 63 / Formula weight: 507.51 / Formal charge: 0
Others

1sve

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I01 / Model coordinates PDB-ID: 1SVE
History
Create componentApr 5, 2004
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / 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 10.04Fc1c(OC)ccc(O)c1C(=O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccncc3
CACTVS 3.341COc1ccc(O)c(c1F)C(=O)c2ccc(cc2)C(=O)O[CH]3CCCNC[CH]3NC(=O)c4ccncc4
OpenEye OEToolkits 1.5.0COc1ccc(c(c1F)C(=O)c2ccc(cc2)C(=O)OC3CCCNCC3NC(=O)c4ccncc4)O

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SMILES CANONICAL

CACTVS 3.341COc1ccc(O)c(c1F)C(=O)c2ccc(cc2)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4
OpenEye OEToolkits 1.5.0COc1ccc(c(c1F)C(=O)c2ccc(cc2)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O

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InChI

InChI 1.03InChI=1S/C27H26FN3O6/c1-36-22-9-8-20(32)23(24(22)28)25(33)16-4-6-18(7-5-16)27(35)37-21-3-2-12-30-15-19(21)31-26(34)17-10-13-29-14-11-17/h4-11,13-14,19,21,30,32H,2-3,12,15H2,1H3,(H,31,34)/t19-,21-/m1/s1

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InChIKey

InChI 1.03VYPRIFLEMOQRJK-TZIWHRDSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4R)-3-[(pyridin-4-ylcarbonyl)amino]azepan-4-yl 4-[(2-fluoro-6-hydroxy-3-methoxyphenyl)carbonyl]benzoate
OpenEye OEToolkits 1.5.0[(3R,4R)-3-(pyridin-4-ylcarbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxy-phenyl)carbonylbenzoate

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PDB entries

Showing all 1 items

PDB-1sve:
Crystal Structure of Protein Kinase A in Complex with Azepane Derivative 1

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