15341110 -OEChem-05042403462D 57 58 0 1 0 0 0 0 0999 V2000 15.3177 3.0616 0.0000 Ca 0 2 0 0 0 0 0 0 0 0 0 0 4.2690 0.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1196 2.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3268 2.9272 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.7542 2.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1134 2.4558 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 17.2147 1.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -0.3723 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0290 -2.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6671 -0.8794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.4069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.9069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -2.4069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9914 0.6372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.8861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9350 -1.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 0.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5312 -0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -1.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3991 -0.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5273 0.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2593 0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8555 1.1406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2632 -0.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 1.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6512 0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1234 1.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6421 0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7211 2.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2478 1.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9314 -0.2661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -2.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 -1.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 0.0937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 0.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 -3.0616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6374 0.6348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0102 1.2476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3974 0.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6694 -1.4994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4015 -1.4928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9892 0.9318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8173 0.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8013 -0.6774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3890 1.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1607 0.1556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8906 -0.0370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9938 0.0172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5635 0.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2158 0.4342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 21 2 0 0 0 0 3 31 2 0 0 0 0 4 33 1 0 0 0 0 5 33 2 0 0 0 0 6 34 1 0 0 0 0 7 34 2 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 40 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 21 1 0 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 27 14 1 6 0 0 0 14 31 1 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 1 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 28 1 0 0 0 0 24 46 1 0 0 0 0 25 29 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 27 30 1 0 0 0 0 27 33 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M CHG 3 1 2 4 -1 6 -1 M END > 15341110 > 1 > 854 > 9 > 5 > 7 > AAADceB7uAAAAAgAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAQAAAADCjBmAQzyIPAAACoAiXSfACCAAElAgAJiIGIZMiKYDLA1bGUIQhslgLYyce8rwCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA== > calcium;(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate > calcium;(2S)-2-[[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]phenyl]-oxomethyl]amino]pentanedioate > calcium;(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate > calcium;(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioate > calcium;(2S)-2-[[4-[[(6S)-2-azanyl-5-methyl-4-oxidanylidene-1,6,7,8-tetrahydropteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioate > calcium;(2S)-2-[[4-[[(6S)-2-amino-4-keto-5-methyl-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]glutarate > InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/q;+2/p-2/t12-,13-;/m0./s1 > VWBBRFHSPXRJQD-QNTKWALQSA-L > 497.1335723 > C20H23CaN7O6 > 497.5 > CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2] > CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2] > 204 > 497.1335723 > 0 > 34 > 2 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 11 19 8 11 23 8 12 21 8 12 23 8 27 14 6 15 17 5 18 19 8 18 21 8 22 24 8 22 25 8 24 28 8 25 29 8 26 28 8 26 29 8 $$$$