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1YK : Summary
Code
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1YK
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One-letter code
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X
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Molecule name
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territrem B
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Systematic names
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Formula
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C29 H34 O9
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Formal charge
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0
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Molecular weight
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526.575 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C4OC(c1cc(OC)c(OC)c(OC)c1)=CC=5OC3(C(O)(C2(C(=O)C=CC(C2(O)CC3)(C)C)C)CC4=5)C |
SMILES
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CACTVS |
3.385 |
COc1cc(cc(OC)c1OC)C2=CC3=C(C[C]4(O)[C](C)(CC[C]5(O)C(C)(C)C=CC(=O)[C]45C)O3)C(=O)O2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC1(C=CC(=O)C2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)c5cc(c(c(c5)OC)OC)OC)O)C)O)C)C |
Canonical SMILES
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CACTVS |
3.385 |
COc1cc(cc(OC)c1OC)C2=CC3=C(C[C@@]4(O)[C@@](C)(CC[C@@]5(O)C(C)(C)C=CC(=O)[C@]45C)O3)C(=O)O2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)c5cc(c(c(c5)OC)OC)OC)O)(C(=O)C=CC3(C)C)C)O |
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IUPAC InChI | InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1 |
IUPAC InChI key | PBXNNDFKPQPJBB-VJLHXPKFSA-N |
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wwPDB Information |
Atom count
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72 (38 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2013-08-05
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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