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CDM : Summary
Code
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CDM
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One-letter code
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X
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Molecule name
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4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL
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Systematic names
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Formula
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C14 H25 N3 O14 P2
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Formal charge
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0
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Molecular weight
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521.308 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=P(O)(OCC(O)C(O)(C)CO)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O |
SMILES
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CACTVS |
3.341 |
C[C](O)(CO)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(CO)(C(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@](O)(CO)[C@H](O)CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@](CO)([C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O)O |
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IUPAC InChI | InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1 |
IUPAC InChI key | YFAUKWZNPVBCFF-XHIBXCGHSA-N |
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wwPDB Information |
Atom count
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58 (33 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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2001-05-22
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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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