The Biofilms Structural Database
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The Biofilms Structural Database |
C2E |
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|---|---|
3I5C |
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Code
C2E | |
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Name |
9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) |
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Molecular Weight |
690.41 |
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Isomeric SMILES |
Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2CO[P@@](O)(=O)O[C@@H]3[C@@H](CO[P@@](O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O |
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Formula |
C20H24N10O14P2 |
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Identifiers |
n/a |
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Formal Charge |
0 |
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InChI |
InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 |
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Atom Count |
70 |
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InChIKey |
PKFDLKSEZWEFGL-MHARETSRSA-N |
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PDB codes |
3KLO, 3HV8, 5MF5, 5MKG, 5M1T, 4EUV, 4ETZ, 4EUO, 3I5C, 3I5A, 3BRE |
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Type |
Non-polymer |
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Chiral Atom Count |
8 |
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Chiral Atoms |
C1', C1A, C2', C2A, C3', C3A, C4', C4A |
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Bond Count |
76 |
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Aromatic Bond Count |
10 |
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Leaving Atoms |
n/a |