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- ChemComp-FKP: METHYLPIPERAZINOFORSKOLIN -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: FKP
NameName: methylpiperazinoforskolin

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Chemical information

Composition
Formula: C30H50N2O7 / Number of atoms: 89 / Formula weight: 550.727 / Formal charge: 0
Others

1azs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FKP / Model coordinates PDB-ID: 1AZS
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
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=C3CC(OC4(C(OC(=O)CCCCN1CCN(C)CC1)C(O)C2C(CCC(O)C2(C)C34O)(C)C)C)(\C=C)C
CACTVS 3.341CN1CCN(CCCCC(=O)O[CH]2[CH](O)[CH]3C(C)(C)CC[CH](O)[C]3(C)[C]4(O)C(=O)C[C](C)(O[C]24C)C=C)CC1
OpenEye OEToolkits 1.5.0CC1(CCC(C2(C1C(C(C3(C2(C(=O)CC(O3)(C)C=C)O)C)OC(=O)CCCCN4CCN(CC4)C)O)C)O)C

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SMILES CANONICAL

CACTVS 3.341CN1CCN(CCCCC(=O)O[C@H]2[C@@H](O)[C@H]3C(C)(C)CC[C@H](O)[C@]3(C)[C@@]4(O)C(=O)C[C@@](C)(O[C@]24C)C=C)CC1
OpenEye OEToolkits 1.5.0CC1(CC[C@@H]([C@]2([C@H]1[C@@H]([C@@H]([C@@]3([C@@]2(C(=O)C[C@](O3)(C)C=C)O)C)OC(=O)CCCCN4CCN(CC4)C)O)C)O)C

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InChI

InChI 1.03InChI=1S/C30H50N2O7/c1-8-27(4)19-21(34)30(37)28(5)20(33)12-13-26(2,3)24(28)23(36)25(29(30,6)39-27)38-22(35)11-9-10-14-32-17-15-31(7)16-18-32/h8,20,23-25,33,36-37H,1,9-19H2,2-7H3/t20-,23-,24-,25-,27-,28-,29+,30-/m0/s1

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InChIKey

InChI 1.03UNNWBVSRDSMIDQ-QAMJDCALSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl 5-(4-methylpiperazin-1-yl)pentanoate
OpenEye OEToolkits 1.5.0[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] 5-(4-methylpiperazin-1-yl)pentanoate

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PDB entries

Showing all 4 items

PDB-1azs:
COMPLEX OF GS-ALPHA WITH THE CATALYTIC DOMAINS OF MAMMALIAN ADENYLYL CYCLASE

PDB-2gvd:
Complex Of Gs- With The Catalytic Domains Of Mammalian Adenylyl Cyclase: Complex With TNP-ATP and Mn

PDB-2gvz:
Crystal Structure of Complex of Gs- with The Catalytic Domains of Mammalian Adenylyl Cyclase: Complex with MANT-ATP and Mn

PDB-3maa:
Complex of GS-Alpha with the Catalytic Domains of Mammalian Adenylyl Cyclase: Complex with Adenosine 5-O-(l-Thiophosphate) and Low Ca Concentration

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