23725044 CDK 0320241550 36 36 0 0 0 0 0 0 0 0999 V2000 7.8089 3.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 1.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 1.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 3.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 4.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9524 3.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 -0.4909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 -2.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -1.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -4.2035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -2.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -1.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 1.9842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -0.4909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -2.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -4.2035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 1.9842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5234 2.3967 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0944 2.3967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0944 3.2217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5234 3.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 3.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 0.7466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9524 2.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 1.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -1.3159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6668 1.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 -1.7284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6655 -1.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -2.9659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8089 -1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -2.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -2.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9509 -3.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -2.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 17 2 1 1 0 0 0 23 2 1 1 0 0 0 19 3 1 6 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 29 8 1 1 0 0 0 9 30 2 0 0 0 0 10 35 2 0 0 0 0 11 36 1 0 0 0 0 12 36 2 0 0 0 0 18 13 1 6 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 27 14 1 1 0 0 0 15 30 1 0 0 0 0 31 15 1 1 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 1 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 M END > CHEBI:229927 > temurtide > 2 > (4R)-4-[[(2S,3R)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoic acid > C20H34N4O12 > 522.508 > 522.21732 > 0 > O1[C@@H]([C@@H](O)[C@H](O[C@@H](C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@H](CCC(O)=O)C(=O)N)C)[C@@H](NC(=O)C)C1O)CO > InChI=1S/C20H34N4O12/c1-7(26)13(19(33)23-10(17(21)31)4-5-12(28)29)24-18(32)8(2)35-16-14(22-9(3)27)20(34)36-11(6-25)15(16)30/h7-8,10-11,13-16,20,25-26,30,34H,4-6H2,1-3H3,(H2,21,31)(H,22,27)(H,23,33)(H,24,32)(H,28,29)/t7-,8-,10-,11-,13+,14-,15-,16-,20?/m1/s1 > JJSYIUAIQSRVQR-BLNLWOAQSA-N > D06069 $$$$