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- ChemComp-B8L: 3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXY-5... -

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Basic information

EntryDatabase: PDB chemical components / ID: B8L
NameName: 3-[(3-sec-butyl-4-hydroxybenzoyl)amino]azepan-4-yl 4-(2-hydroxy-5-methoxybenzoyl)benzoate
Synonyms: BALANOL ANALOG 8

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Chemical information

Composition
Formula: C32H36N2O7 / Number of atoms: 77 / Formula weight: 560.637 / Formal charge: 0
Others

1rek

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B8L / Model coordinates PDB-ID: 1REK
History
Create componentDec 3, 2003
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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(c1cc(OC)ccc1O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)c(c3)C(C)CC
CACTVS 3.341CC[CH](C)c1cc(ccc1O)C(=O)N[CH]2CNCCC[CH]2OC(=O)c3ccc(cc3)C(=O)c4cc(OC)ccc4O
OpenEye OEToolkits 1.5.0CCC(C)c1cc(ccc1O)C(=O)NC2CNCCCC2OC(=O)c3ccc(cc3)C(=O)c4cc(ccc4O)OC

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SMILES CANONICAL

CACTVS 3.341CC[C@H](C)c1cc(ccc1O)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(cc3)C(=O)c4cc(OC)ccc4O
OpenEye OEToolkits 1.5.0CC[C@H](C)c1cc(ccc1O)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)c3ccc(cc3)C(=O)c4cc(ccc4O)OC

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InChI

InChI 1.03InChI=1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/t19-,26+,29+/m0/s1

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InChIKey

InChI 1.03XVLMXAUKCDSMMW-YXLARRHKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4R)-3-[({4-hydroxy-3-[(1S)-1-methylpropyl]phenyl}carbonyl)amino]azepan-4-yl 4-[(2-hydroxy-5-methoxyphenyl)carbonyl]benzoate
OpenEye OEToolkits 1.5.0[(3R,4R)-3-[[3-[(2S)-butan-2-yl]-4-hydroxy-phenyl]carbonylamino]azepan-4-yl] 4-(2-hydroxy-5-methoxy-phenyl)carbonylbenzoate

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PDB entries

Showing all 1 items

PDB-1rek:
Crystal structure of cAMP-dependent protein kinase complexed with balanol analog 8

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