Mrv2104 01042404212D 39 42 0 0 1 0 999 V2000 2.0161 -2.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -2.5366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7512 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -1.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 -1.2991 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1067 -0.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -2.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 -0.4741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 -2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.4741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.8866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 2.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 1.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 -3.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 -3.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0837 -3.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2032 -2.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8163 -3.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 -3.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2140 -3.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9987 -3.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6118 -3.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4402 -4.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6556 -4.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0425 -4.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3748 -1.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 1 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 1 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 6 12 1 0 0 0 0 5 13 2 0 0 0 0 14 4 1 0 0 0 0 14 15 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 14 17 1 6 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 19 24 1 0 0 0 0 3 25 2 0 0 0 0 2 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 2 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 33 38 1 0 0 0 0 30 39 2 0 0 0 0 M END > NP0332305 > NP-MRD > [H][C@]1(CCCN1C(=O)\C=C\C1=CC=CC=C1)C(=O)N1C(=O)[C@]([H])(CC(C)C)NC(=O)[C@@]1([H])CC1=CC=CC=C1 > InChI=1S/C29H33N3O4/c1-20(2)18-23-28(35)32(25(27(34)30-23)19-22-12-7-4-8-13-22)29(36)24-14-9-17-31(24)26(33)16-15-21-10-5-3-6-11-21/h3-8,10-13,15-16,20,23-25H,9,14,17-19H2,1-2H3,(H,30,34)/b16-15+/t23-,24-,25+/m0/s1 > PUCWFLDJVAXJSU-APZFEMMYSA-N > C29H33N3O4 > 487.6 > 487.247106555 > 4 > 69 > 52.36370144308956 > 1 > 1 > 0 > 0 > (3S,6R)-6-benzyl-3-(2-methylpropyl)-1-[(2S)-1-[(2E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]piperazine-2,5-dione > 3.9215853896666655 > 1 > 4 > 0 > 16.20104696706746 > 11.261386226074412 > -0.5780670476571274 > 86.78999999999999 > 137.856 > 7 > 1 > (3S,6R)-6-benzyl-3-(2-methylpropyl)-1-[(2S)-1-[(2E)-3-phenylprop-2-enoyl]pyrrolidine-2-carbonyl]piperazine-2,5-dione > 0 > NP0332305 > asterripeptide B $$$$