The Biofilms Structural Database

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C2E

4EUO

Code

C2E

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)

Molecular Weight

690.41

Isomeric SMILES

Nc1nc2n(cnc2c(=O)[nH]1)[[email protected]@H]1O[[email protected]@H]2CO[[email protected]@](O)(=O)O[[email protected]@H]3[[email protected]@H](CO[[email protected]@](O)(=O)O[[email protected]]2[[email protected]]1O)O[[email protected]]([[email protected]@H]3O)n1cnc2c1nc(N)[nH]c2=O

Formula

C20H24N10O14P2

Identifiers

n/a

Formal Charge

0

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

Atom Count

70

InChIKey

PKFDLKSEZWEFGL-MHARETSRSA-N

PDB codes

3KLO, 3HV8, 5MF5, 5MKG, 5M1T, 4EUV, 4ETZ, 4EUO, 3I5C, 3I5A, 3BRE

Type

Non-polymer

Chiral Atom Count

8

Chiral Atoms

C1', C1A, C2', C2A, C3', C3A, C4', C4A

Bond Count

76

Aromatic Bond Count

10

Leaving Atoms

n/a