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- ChemComp-HZ1: (3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)-4-{[4-(3-{6-[(t... -

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Basic information

EntryDatabase: PDB chemical components / ID: HZ1
NameName: (3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)-4-{[4-(3-{6-[(tert-butoxycarbonyl)amino]hexyl}-4-hydroxyphenyl)butanoyl]oxy}-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2- ...Name: (3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)-4-{[4-(3-{6-[(tert-butoxycarbonyl)amino]hexyl}-4-hydroxyphenyl)butanoyl]oxy}-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxododecahydroazuleno[4,5-b]furan-7-yl octanoate

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Chemical information

Composition
Formula: C51H77NO15 / Number of atoms: 144 / Formula weight: 944.155 / Formal charge: 0
Others

3nan

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HZ1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NAN
History
Create componentJun 9, 2010
Modify aromatic flagJun 4, 2011
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 12.01O=C(OC(C)(C)C)NCCCCCCc1c(O)ccc(c1)CCCC(=O)OC3CC(OC(=O)C)(C2C(OC(=O)CCCCCCC)C(OC(=O)\C(=C/C)C)C(C)C2C4OC(=O)C(O)(C)C34O)C
CACTVS 3.370CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)[CH](C)[CH]2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](C[C](C)(OC(C)=O)[CH]12)OC(=O)CCCc4ccc(O)c(CCCCCCNC(=O)OC(C)(C)C)c4
OpenEye OEToolkits 1.7.0CCCCCCCC(=O)OC1C2C(C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCCc4ccc(c(c4)CCCCCCNC(=O)OC(C)(C)C)O)(C(C(=O)O3)(C)O)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(C)=C/C)[C@H](C)[C@@H]2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCCc4ccc(O)c(CCCCCCNC(=O)OC(C)(C)C)c4
OpenEye OEToolkits 1.7.0CCCCCCCC(=O)O[C@H]1[C@H]2C([C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCc4ccc(c(c4)CCCCCCNC(=O)OC(C)(C)C)O)([C@](C(=O)O3)(C)O)O)C([C@@H]1OC(=O)/C(=C\C)/C)C

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InChI

InChI 1.03InChI=1S/C51H77NO15/c1-11-13-14-15-19-24-39(56)63-43-41-40(32(4)42(43)64-45(57)31(3)12-2)44-51(61,50(10,60)46(58)65-44)37(30-49(41,9)66-33(5)53)62-38(55)25-21-22-34-26-27-36(54)35(29-34)23-18-16-17-20-28-52-47(59)67-48(6,7)8/h12,26-27,29,32,37,40-44,54,60-61H,11,13-25,28,30H2,1-10H3,(H,52,59)/b31-12-/t32-,37+,40?,41-,42+,43+,44+,49+,50-,51-/m1/s1

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InChIKey

InChI 1.03MJLFQZMEQWPDGU-UKQHJVOGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)-4-{[4-(3-{6-[(tert-butoxycarbonyl)amino]hexyl}-4-hydroxyphenyl)butanoyl]oxy}-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxododecahydroazuleno[4,5-b]furan-7-yl octanoate
OpenEye OEToolkits 1.7.0[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-4-[4-[4-hydroxy-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]phenyl]butanoyloxy]-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-7-yl] octanoate

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PDB entries

Showing all 1 items

PDB-3nan:
SR Ca(2+)-ATPase in the HnE2 state complexed with a Thapsigargin derivative Boc-(phi)Tg

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