Mrv0541 02231216242D 69 75 0 0 1 0 999 V2000 6.7846 -9.6863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4194 -8.9468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 -8.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1383 -9.5793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 -8.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 -7.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5120 -7.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8773 -8.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7004 -8.3141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1584 -7.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9814 -7.6816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7931 -6.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4079 -8.1002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9673 -7.4027 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 -7.6062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1145 -8.4293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4172 -8.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 -8.7346 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0843 -9.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 -7.0792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7598 -7.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 -6.2661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9973 -5.8057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0226 -4.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -4.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -4.6711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6809 -5.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 -5.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 -3.8482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -3.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -3.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9985 -2.2222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2513 -1.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4249 1.1406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 1.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 0.7755 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 0.6921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 -0.1637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 -1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 -1.7079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0780 -1.1267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 -2.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 -3.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5616 -1.6295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4119 -1.5679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0688 -0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3678 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 1.1610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 1.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3568 0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 0.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 -2.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4305 -2.7718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 -1.8950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -1.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 -0.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3976 0.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 0.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1324 -0.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 -5.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 -5.1512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 -6.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 13 5 1 1 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 13 18 1 0 0 0 0 18 19 1 6 0 0 0 15 20 1 6 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 1 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 32 30 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 6 0 0 0 44 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 49 48 1 1 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 38 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 38 57 1 0 0 0 0 49 58 1 0 0 0 0 58 59 2 0 0 0 0 58 60 1 0 0 0 0 32 60 1 0 0 0 0 40 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 2 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 64 65 2 0 0 0 0 36 65 1 0 0 0 0 65 66 1 0 0 0 0 22 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 M END > DB02724 > drugbank > CN1C(=O)N(C=C\C1=N/C(N)=O)[C@@H]1S[C@@H]([C@@H](O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN3O[Fe]456(ON(CCC[C@H](N)C(=O)N[C@@H](CCCN(O4)C(C)=[O]5)C(=O)N2)C(C)=[O]6)[O]=C3C)C(O)=O)[C@H](O)[C@H]1O > InChI=1S/C37H57N12O18S.Fe/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64;/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62);/q-3;+3/b43-24+;/t20-,21-,22+,23+,25+,26-,27+,28+,29-,34+;/m0./s1 > InChIKey=RQZRKFJHRUDTLB-VPDFUAHVSA-N > 0 > 96.99004403787197 > 0 > 0 > 1045.298390903 > 0 > C37H57FeN12O18S > 0 > (2R,3S)-2-[(2R)-2-{[(8R,11S,14S)-14-amino-3,19,22-trimethyl-10,13-dioxo-2$l^{3},20$l^{3},21$l^{3},27,28,29-hexaoxa-4,9,12,18,23-pentaaza-1-ferrapentacyclo[9.9.6.1^{1,4}.1^{1,18}.1^{1,23}]nonacosa-2,19,21-trien-8-yl]formamido}-3-hydroxypropanamido]-3-[(2S,3R,4R,5R)-5-[(4E)-4-(carbamoylimino)-3-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]-3,4-dihydroxythiolan-2-yl]-3-hydroxypropanoic acid > -1.73 > -2.30 > 1045.828 > 1 > 7 > 0 > 479.4699999999999 > 261.22760000000005 > 9 > 0 > 5.30e+00 g/l > delta-2-albomycin A1 > 0 > DB02724 > experimental > Delta-2-Albomycin A1 $$$$