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6C6 : Summary
Code
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6C6
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One-letter code
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X
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Molecule name
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N-cyclopentyladenosine 5'-(dihydrogen phosphate)
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Systematic names
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Formula
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C15 H22 N5 O7 P
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Formal charge
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0
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Molecular weight
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415.338 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NC3CCCC3)C(O)C4O |
SMILES
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CACTVS |
3.370 |
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NC4CCCC4)ncnc23 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)NC4CCCC4 |
Canonical SMILES
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CACTVS |
3.370 |
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NC4CCCC4)ncnc23 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC4CCCC4 |
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IUPAC InChI | InChI=1S/C15H22N5O7P/c21-11-9(5-26-28(23,24)25)27-15(12(11)22)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-22H,1-5H2,(H,16,17,19)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1 |
IUPAC InChI key | ZLXWBMMFOMQXRH-SDBHATRESA-N |
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wwPDB Information |
Atom count
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50 (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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2012-07-13
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Last modified at
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2012-12-28
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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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