Mrv1652304292203012D 106107 0 0 1 0 999 V2000 23.8817 -4.9453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.3840 -4.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7049 -3.5273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5653 -4.3894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.0676 -3.7314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3885 -2.9714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.8908 -2.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2072 -2.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2489 -3.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9280 -4.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7512 -3.1756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.9326 -3.2776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6116 -4.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7930 -4.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1093 -4.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4348 -2.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7558 -1.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6162 -2.7217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1185 -2.0638 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4394 -1.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9417 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2581 -1.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2998 -2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8021 -1.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9789 -2.9259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.4051 -3.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8650 -4.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1050 -3.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1753 -3.1129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5517 -2.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7076 -1.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7722 -2.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1485 -2.3028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3690 -2.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2130 -3.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7453 -2.0328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9658 -2.3028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.8099 -3.1129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.4335 -3.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2776 -4.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0303 -3.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3421 -1.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4980 -0.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5626 -2.0328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9389 -1.4927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1594 -1.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0035 -2.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5357 -1.2226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7562 -1.4927 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1325 -0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2885 -0.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 -1.2226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7294 -0.6825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8853 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2616 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6648 0.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9498 -0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 -1.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 -0.6825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3907 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6111 -1.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -2.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 -2.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 -2.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -0.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 0.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 0.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7402 -0.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5843 -0.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 0.3976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 0.1276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2866 0.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 0.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 1.4778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 -0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -0.9526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6003 -2.3028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2239 -2.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0680 -3.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8207 -2.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0948 -0.6825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4712 -0.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8744 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3044 -1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0840 -1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2399 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0194 -0.1425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7004 -4.8432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1981 -5.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8772 -6.2612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0168 -5.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5145 -6.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3331 -5.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8309 -6.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6495 -6.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5099 -7.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5608 -5.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0585 -6.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7421 -5.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 1 0 0 0 5 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 12 11 1 1 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 18 1 1 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 6 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 33 32 1 6 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 37 36 1 6 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 6 0 0 0 37 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 45 44 1 6 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 49 48 1 6 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 53 52 1 1 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 53 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 60 59 1 1 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 62 67 1 0 0 0 0 60 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 72 73 1 0 0 0 0 71 74 1 0 0 0 0 74 75 2 0 0 0 0 74 76 1 0 0 0 0 77 76 1 1 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 78 80 1 0 0 0 0 77 81 1 0 0 0 0 81 82 1 0 0 0 0 81 83 1 0 0 0 0 49 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 84 87 1 6 0 0 0 45 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 1 6 0 0 0 33 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 1 95 1 6 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 96 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 101103 1 0 0 0 0 1104 1 0 0 0 0 104105 1 0 0 0 0 104106 1 0 0 0 0 M END > NP0079967 > NP-MRD > CC[C@H](C)[C@@H](NC(=O)[C@H](CCCN)NC(=O)[C@H]1CCCN1C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N\C(=C/C)C(=O)N[C@@H](C(C)C)C(O)=O > InChI=1S/C75H126N14O17/c1-20-44(16)59(71(101)88-62(47(19)91)73(103)86-60(45(17)21-2)70(100)81-55(40(8)9)67(97)79-51(37-48-30-24-23-25-31-48)65(95)77-49(22-3)63(93)84-58(43(14)15)75(105)106)85-64(94)50(32-27-35-76)78-66(96)52-33-28-36-89(52)74(104)57(42(12)13)83-69(99)56(41(10)11)82-72(102)61(46(18)90)87-68(98)54(39(6)7)80-53(92)34-26-29-38(4)5/h22-25,30-31,38-47,50-52,54-62,90-91H,20-21,26-29,32-37,76H2,1-19H3,(H,77,95)(H,78,96)(H,79,97)(H,80,92)(H,81,100)(H,82,102)(H,83,99)(H,84,93)(H,85,94)(H,86,103)(H,87,98)(H,88,101)(H,105,106)/b49-22-/t44-,45-,46+,47-,50-,51-,52+,54+,55+,56-,57+,58-,59+,60+,61-,62-/m0/s1 > SBYGJMHJIUKOGW-IQNANCIFSA-N > C75H126N14O17 > 1495.914 > 1494.942538653 > 18 > 232 > 163.1671980046405 > 0 > 16 > 0 > 0 > (2S)-2-[(2Z)-2-[(2S)-2-[(2R)-2-[(2R,3S)-2-[(2S,3S)-2-[(2R,3S)-2-[(2S)-5-amino-2-{[(2R)-1-[(2R)-2-[(2S)-2-[(2S,3R)-3-hydroxy-2-[(2R)-3-methyl-2-(5-methylhexanamido)butanamido]butanamido]-3-methylbutanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}pentanamido]-3-methylpentanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-methylbutanamido]-3-phenylpropanamido]but-2-enamido]-3-methylbutanoic acid > 1.12 > 0.39539235494625935 > -4.88 > 0 > 2 > 0 > 11.520550014548961 > 3.6161185188191705 > 9.597444507206577 > 473.28999999999985 > 395.6963999999999 > 45 > 0 > 1.99e-02 g/l > (2S)-2-[(2Z)-2-[(2S)-2-[(2R)-2-[(2R,3S)-2-[(2S,3S)-2-[(2R,3S)-2-[(2S)-5-amino-2-{[(2R)-1-[(2R)-2-[(2S)-2-[(2S,3R)-3-hydroxy-2-[(2R)-3-methyl-2-(5-methylhexanamido)butanamido]butanamido]-3-methylbutanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}pentanamido]-3-methylpentanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-methylbutanamido]-3-phenylpropanamido]but-2-enamido]-3-methylbutanoic acid > 0 > NP0079967 > Kahalalide G $$$$