DNA - AT base pair

the goodman group
university of cambridge

DNA - AT base pair

Alternate names An adenine-thymine base pair from DNA, each with a deoxyribose attached.

Notes More information on DNA structure is available.

Literature

A Structure for Deoxyribose Nucleic Acid
J. D. Watson and F. H. C. Crick
Nature 1953, 171, 737-738.

SMILES

O[P@](O)(O[C@@]([H])([H])[C@@]1([H])O[C@](N2[C@](N([H])[C@]([C@@]([C@@]([H])([H])[H])=[C@]2[H])=O)=O)([H])[C@@]([H])([H])[C@@]1([H])O[H])=O.O=[P@](O[C@]([H])([H])[C@]3([H])O[C@](N4[C@]([H])=N[C@]5=[C@]4N=[C@@]([H])N=[C@@]5N([H])[H])([H])[C@@]([H])([H])[C@]3([H])O[H])(O)O

Canonical SMILES

InChI
InChI=1/C10H14N5O6P.C10H15N2O8P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19;1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19);3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-4/t5-,6+,7+;6-,7+,8+/m00/s1
AuxInfo=1/1/N:32,27,41,35,30,28,33,37,38,43,39,40,42,36,34,31,24,25,47,26,29,23;20,11,21,6,19,9,7,12,17,14,16,13,10,18,15,1,3,4,5,8,2/E:(17,18,19);(16,17,18)/it:2im/rA:68cO-POO-OCCOCOCCNCONCOCCCHPOO-OCCOCOCCNCNCCNNCNCHHHO-HHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;s2;s2;s5;s6;s7;s7;s9;s9;s8s11;s12;s13;d14;s14;s16;d17;s17;s19;s13d19;s16;;d23;s23;s23;s26;s27;s28;s28;s30;s30;s29s32;s33;s34;d35;s36;s37;s38;d38;s40;d41;s34d37s42;s39;s39;s10;s23;s6;s6;s7;s9;s11;s11;s12;s20;s20;s20;s21;s27;s27;s28;s30;s32;s32;s33;s35;s41;s31;/rC:.4433,12.2095,31.4702;.8997,11.7656,32.8691;-.236,11.5625,33.8847;2.108,12.5404,33.4172;1.4855,10.3147,32.6467;.6946,9.2276,32.128;1.52,7.9373,32.0451;2.6931,8.1605,31.2771;1.9791,7.4107,33.4184;1.4948,6.0979,33.6391;3.5016,7.3894,33.2903;3.6855,7.2895,31.779;5.05,7.7155,31.3639;5.9966,6.7383,31.1304;5.7695,5.5372,31.2632;7.2327,7.1617,30.7422;7.6286,8.4519,30.5747;8.78,8.6996,30.2219;6.6059,9.4272,30.8462;6.9297,10.9052,30.7066;5.367,9.0383,31.2288;7.9271,6.4417,30.5678;16.6075,-.5905,27.4605;16.6345,-1.9816,26.8073;16.6426,.5782,26.4636;15.1571,-.4798,28.0781;14.6682,-1.3869,29.0853;13.2269,-1.0406,29.481;13.1618,.3168,29.8942;12.2202,-1.213,28.3272;11.139,-2.0362,28.7272;11.7241,.2106,28.0903;11.9132,.8264,29.4719;11.9337,2.3037,29.4085;12.9581,3.1285,29.0139;12.6713,4.4043,29.0601;11.3559,4.4183,29.5188;10.4428,5.4515,29.793;10.7503,6.7357,29.6322;9.2151,5.1376,30.2324;8.9043,3.8565,30.394;9.6625,2.7899,30.1757;10.8956,3.1461,29.7333;10.0776,7.466,29.8364;11.676,6.967,29.3009;1.7381,5.8286,34.5336;17.5471,-.4242,28.6655;-.1697,9.0522,32.7701;.3423,9.4811,31.1272;.9194,7.171,31.5504;1.6632,8.0641,34.2332;3.901,8.3364,33.6564;3.9634,6.556,33.8211;3.4467,6.2779,31.4456;6.0308,11.4916,30.5097;7.3957,11.2646,31.6253;7.6269,11.0579,29.8805;4.6119,9.7847,31.4362;14.6969,-2.4122,28.7138;15.2992,-1.3178,29.9725;12.9319,-1.6808,30.315;12.688,-1.6257,27.432;12.379,.7025,27.3696;10.688,.2557,27.7533;11.1326,.4726,30.1476;13.9204,2.7536,28.6926;7.9051,3.6563,30.7491;10.568,-2.1838,27.9631;

MInChI v0.9
MInChIxe1 C10H14N5O6P C10H15N2O8P c11xh9xh8xh1 0xl13xh3xh12 xh9xr15xl4xh 14xh8xr7xh1x h5xl16xr6xl2 1xh7xr2xh20x h22xl17xc18x r19xm1xh5xh3 xh12xl10xl15 xr11xh9xl5xr 14xr8xh2xh6x l13xr7xl20xh 8xr4xh19xh21 xl16xc17xr18 xsh3xh7xc16H xc1xh2H2xcxl H2xc11xc12xc 13xrxlH2xc17 xc18xc19xrxm 3xc6xh8xc13H xc2xc4H2xc1H 3xcxlHxc11xc 14xc15xrxlH2 xc16xc17xc18 xrxspxh4xst5 xhxc6xpxc7xp xm6xhxc7xpxc 8xpxsm00xss1

Structure files

MOL file ; PDB file

Conformation
Base pair taken from a crystal structure of a strand of DNA

Updated: 21 July 2006