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- ChemComp-7T8: (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]-12-hydroxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7T8
NameName: (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-[(acetyloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-3,6-diyl diacetate

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Chemical information

Composition
Formula: C31H37NO10 / Number of atoms: 79 / Formula weight: 583.626 / Formal charge: 0
Others

7n6q

Type: non-polymer / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7N6Q
History
Create componentAug 19, 2021
Modify descriptorSep 9, 2021
Modify nameSep 15, 2021
Modify synonymsSep 16, 2021
Initial releaseSep 22, 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 12.01CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)OC=4C=C(OC(=O)C=4C(O)C32)c2cccnc2)C1(C)COC(C)=O
CACTVS 3.385CC(=O)OC[C]1(C)[CH](CC[C]2(C)[CH]1C[CH](OC(C)=O)[C]3(C)OC4=C([CH](O)[CH]23)C(=O)OC(=C4)c5cccnc5)OC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)OCC1(C(CCC2(C1CC(C3(C2C(C4=C(O3)C=C(OC4=O)c5cccnc5)O)C)OC(=O)C)C)OC(=O)C)C

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SMILES CANONICAL

CACTVS 3.385CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]3(C)OC4=C([C@H](O)[C@H]23)C(=O)OC(=C4)c5cccnc5)OC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)c5cccnc5)O)C)OC(=O)C)C)OC(=O)C)C

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InChI

InChI 1.03InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1

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InChIKey

InChI 1.03PMMQOFWSZRQWEV-RVTXXDJVSA-N

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PDB entries

Showing all 1 items

PDB-7n6q:
Structure of PPPA bound human ACAT2

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