5289470 -OEChem-12101917123D 63 65 0 1 0 0 0 0 0999 V2000 -1.2203 4.0312 2.0627 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 -0.5770 -1.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 1.0178 1.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 -4.5077 -1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5892 -5.3890 -1.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 0.3329 2.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 1.1682 -0.2001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 -2.2703 -0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -0.2019 -0.2717 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0441 -0.3604 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 -3.2243 -0.6037 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6376 -1.0162 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 -3.6041 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3059 0.0287 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 3.1528 0.7413 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6440 1.6715 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 3.4268 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 -2.5536 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 -4.4745 -1.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7648 1.3450 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0132 -0.9278 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 3.2045 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 -2.6062 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 -1.5310 1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9309 1.7045 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1793 -0.5683 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 1.9467 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 4.2573 -1.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6381 0.7477 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 -1.6362 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 -0.5608 2.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 -0.6137 1.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 1.7415 -1.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 4.0520 -2.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 2.7940 -2.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 -0.5489 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9587 0.2240 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 -1.4033 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -2.7830 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 1.7614 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -3.8005 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 -4.5489 0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 -2.5610 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 3.5447 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3778 4.4647 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 2.8014 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 2.0998 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6642 -1.9559 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 -3.3966 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 -1.4816 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2880 2.7293 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7295 -1.3129 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 5.2730 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 1.1169 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 5.2412 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5459 1.0278 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 -1.6817 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 0.2314 2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 0.7606 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 4.8712 -3.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 -5.3313 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8433 2.6338 -3.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7199 0.9655 2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 53 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 19 1 0 0 0 0 4 61 1 0 0 0 0 5 19 2 0 0 0 0 6 32 1 0 0 0 0 6 63 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 40 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 39 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 30 1 0 0 0 0 23 49 1 0 0 0 0 24 31 2 0 0 0 0 24 50 1 0 0 0 0 25 29 2 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 33 1 0 0 0 0 27 54 1 0 0 0 0 28 34 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 62 1 0 0 0 0 M END > DB03949 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GIVBBFGMRNXKPE-HJOGWXRNSA-N/SDF?record_type=3d > [H]N([C@@H](CC1=CC=CC=C1)C(=O)N([H])[C@@H](CC1=CC=C(O)C=C1)C(O)=O)C(=O)[C@@H](S)CC1=CC=CC=C1 > InChI=1S/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24-/m0/s1 > GIVBBFGMRNXKPE-HJOGWXRNSA-N > C27H28N2O5S > 492.587 > 492.171892706 > 5 > 63 > 51.49333082339879 > 1 > 5 > 0 > 0 > (2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-phenyl-2-[(2S)-3-phenyl-2-sulfanylpropanamido]propanamido]propanoic acid > 3.62 > 4.164359736 > -5.56 > 1 > 3 > -1 > 9.076872733796506 > 3.741527976089213 > -4.057424790594516 > 115.73 > 135.39950000000005 > 11 > 1 > 1.35e-03 g/l > L-thiocitrulline > 0 $$$$