443363 -OEChem-10101305022D 75 76 0 1 0 0 0 0 0999 V2000 10.6603 7.1550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 5.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 4.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 3.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 4.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3301 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 4.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -2.8450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1962 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 7.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 3.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 4.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 4.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 6.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 5.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 3.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8723 5.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 6.2627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -2.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -3.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 -0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 8.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 4.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8363 7.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 7.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2163 8.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -7.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 39 1 0 0 0 0 2 17 2 0 0 0 0 3 22 1 0 0 0 0 3 69 1 0 0 0 0 4 21 2 0 0 0 0 5 22 2 0 0 0 0 6 29 2 0 0 0 0 7 34 2 0 0 0 0 8 40 1 0 0 0 0 8 75 1 0 0 0 0 16 9 1 1 0 0 0 9 17 1 0 0 0 0 9 47 1 0 0 0 0 14 10 1 1 0 0 0 10 21 1 0 0 0 0 10 48 1 0 0 0 0 11 27 1 0 0 0 0 11 34 1 0 0 0 0 11 60 1 0 0 0 0 12 29 1 0 0 0 0 12 32 1 0 0 0 0 12 64 1 0 0 0 0 23 13 1 1 0 0 0 13 65 1 0 0 0 0 13 66 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 27 1 0 0 0 0 23 26 1 0 0 0 0 23 29 1 0 0 0 0 23 51 1 0 0 0 0 24 30 1 0 0 0 0 24 54 1 0 0 0 0 25 31 2 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 35 2 0 0 0 0 28 36 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 35 37 1 0 0 0 0 35 67 1 0 0 0 0 36 38 2 0 0 0 0 36 68 1 0 0 0 0 37 40 2 0 0 0 0 37 70 1 0 0 0 0 38 40 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 M END > 443363 > 1 > 847 > 9 > 7 > 16 > AAADcfB7uABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQCAAADCzF2ASyDoLAAgiIAiHSGAACAAAgIBAIiIGOCIgKZjKikTOUcAAk1hGYmAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoic acid > (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-(methylthio)butanoic acid > (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid > (2S)-2-[[(2S)-2-[2-[2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]ethanoylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methylsulfanyl-butanoic acid > (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-(methylthio)butyric acid > InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1 > YFGBQHOOROIVKG-FKBYEOEOSA-N > -2.1 > 573.225719 > C27H35N5O7S > 573.6611 > CSCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N > CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N > 225 > 573.225719 > 0 > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 32 > 1 5 255 > 14 10 5 23 13 5 19 24 8 19 25 8 24 30 8 25 31 8 28 35 8 28 36 8 30 33 8 31 33 8 35 37 8 36 38 8 37 40 8 38 40 8 16 9 5 $$$$