145456269 CDK 1106201350 21 20 0 0 0 0 0 0 0 0999 V2000 4.5079 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5092 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 -0.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -0.2063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7934 0.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3644 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -0.2063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6500 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 0.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0802 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 21 2 0 0 0 0 7 14 1 0 0 0 0 15 7 1 6 0 0 0 11 8 1 6 0 0 0 9 17 1 0 0 0 0 19 9 1 1 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 1 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > CHEBI:158758 > Ile-Ser-Ser > 2 > (2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid > C12H23N3O6 > 305.331 > 305.15869 > 0 > O=C(N[C@H](C(=O)N[C@@H](CO)C(O)=O)CO)[C@@H](N)[C@H](CC)C > InChI=1S/C12H23N3O6/c1-3-6(2)9(13)11(19)14-7(4-16)10(18)15-8(5-17)12(20)21/h6-9,16-17H,3-5,13H2,1-2H3,(H,14,19)(H,15,18)(H,20,21)/t6-,7-,8-,9-/m0/s1 > PXKACEXYLPBMAD-JBDRJPRFSA-N $$$$