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- ChemComp-BA1: BALANOL -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: BA1
NameName: balanol
Commentinhibitor*YM

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Chemical information

Composition
Formula: C28H26N2O10 / Number of atoms: 66 / Formula weight: 550.513 / Formal charge: 0
Others

1bx6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BA1 / Model coordinates PDB-ID: 1BX6
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / ChemicalBook / GtoPharmacology / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04O=C(O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)cc3
CACTVS 3.341OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[CH]3CCCNC[CH]3NC(=O)c4ccc(O)cc4
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)OC3CCCNCC3NC(=O)c4ccc(cc4)O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccc(O)cc4
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)O)C(=O)c2c(cc(cc2O)C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c4ccc(cc4)O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1

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InChIKey

InChI 1.03XYUFCXJZFZPEJD-XMSQKQJNSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{[2,6-dihydroxy-4-({[(3R,4R)-3-{[(4-hydroxyphenyl)carbonyl]amino}azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid
OpenEye OEToolkits 1.5.02-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxyphenyl)carbonylamino]azepan-4-yl]oxycarbonyl-phenyl]carbonyl-3-hydroxy-benzoic acid

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PDB entries

Showing all 3 items

PDB-1bx6:
CRYSTAL STRUCTURE OF THE POTENT NATURAL PRODUCT INHIBITOR BALANOL IN COMPLEX WITH THE CATALYTIC SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE

PDB-3krw:
Human GRK2 in complex with Gbetgamma subunits and balanol (soak)

PDB-3krx:
Human GRK2 in complex with Gbetgamma subunits and balanol (co-crystal)

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