145458514 CDK 1106201353 38 41 0 0 0 0 0 0 0 0999 V2000 5.2180 -1.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8214 0.8607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -1.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8961 -0.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1796 0.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2816 -0.8114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 -2.6497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6922 1.9852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3745 4.2848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1656 -5.0062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9233 -0.3675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1160 -0.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 -1.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8325 -1.4255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5763 -2.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8849 1.8151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4743 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 2.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1272 -2.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 3.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -2.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -1.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 -3.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 3.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 4.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 3.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6398 -1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4219 -4.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -2.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 3.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 -1.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 5.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 -2.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 4.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 5.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 21 2 0 0 0 0 3 29 1 0 0 0 0 4 29 2 0 0 0 0 11 5 1 6 0 0 0 5 21 1 0 0 0 0 14 6 1 6 0 0 0 6 17 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 16 8 1 6 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 20 1 0 0 0 0 13 24 2 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 30 2 0 0 0 0 22 26 1 0 0 0 0 22 28 2 0 0 0 0 23 32 2 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 33 2 0 0 0 0 27 35 2 0 0 0 0 30 34 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 36 2 0 0 0 0 35 38 1 0 0 0 0 37 38 2 0 0 0 0 M END > CHEBI:164884 > Trp-Trp-Lys > 2 > (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid > C28H34N6O4 > 518.618 > 518.26415 > 0 > O=C(N[C@@H](CCCCN)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC=1C=2C(NC1)=CC=CC2)CC=3C=4C(NC3)=CC=CC4 > InChI=1S/C28H34N6O4/c29-12-6-5-11-24(28(37)38)33-27(36)25(14-18-16-32-23-10-4-2-8-20(18)23)34-26(35)21(30)13-17-15-31-22-9-3-1-7-19(17)22/h1-4,7-10,15-16,21,24-25,31-32H,5-6,11-14,29-30H2,(H,33,36)(H,34,35)(H,37,38)/t21-,24-,25-/m0/s1 > XXJDYWYVZBHELV-TUSQITKMSA-N $$$$