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CRH : Summary
Code
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CRH
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One-letter code
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X
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Molecule name
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1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYROXY-7-METHYLANTHRACENE
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Systematic names
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Formula
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C21 H24 O7
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Formal charge
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0
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Molecular weight
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388.411 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c(O)c1c2O)C)C3 |
SMILES
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CACTVS |
3.341 |
CO[CH]([CH]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[CH](O)[CH](C)O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ccc2cc3c(c(c2c1O)O)C(=O)CC(C3)C(C(=O)C(C(C)O)O)OC |
Canonical SMILES
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CACTVS |
3.341 |
CO[C@@H]([C@H]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[C@@H](O)[C@@H](C)O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ccc2cc3c(c(c2c1O)O)C(=O)C[C@@H](C3)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC |
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IUPAC InChI | InChI=1S/C21H24O7/c1-9-4-5-11-6-12-7-13(21(28-3)20(27)18(25)10(2)22)8-14(23)15(12)19(26)16(11)17(9)24/h4-6,10,13,18,21-22,24-26H,7-8H2,1-3H3/t10-,13-,18+,21+/m1/s1 |
IUPAC InChI key | XBKVKSRQTHGEJA-FAGSEQTRSA-N |
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wwPDB Information |
Atom count
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52 (28 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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1999-07-08
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Last modified at
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2011-06-04
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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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