Mrv1652310211604012D 88 88 0 0 1 0 999 V2000 4.7178 -19.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 -20.0884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1730 -20.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -21.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -20.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 -20.7803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8656 -21.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 -22.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -22.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -21.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 -20.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 -19.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 -20.9691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 -20.6545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4685 -19.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -19.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 -20.0255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 -18.7045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 -21.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 -21.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 -20.8432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 -21.3465 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3837 -22.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0374 -22.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2554 -21.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 -20.2142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9091 -21.5352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 -21.2207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3255 -21.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0882 -21.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 -20.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 -20.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 -19.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 -20.4029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2432 -19.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1342 -19.0819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0059 -20.2142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1148 -21.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4611 -21.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5701 -22.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9163 -22.8562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0253 -23.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7880 -23.9885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3715 -24.1772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 -19.7109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4223 -20.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5313 -20.8432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0760 -19.5222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9671 -18.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2044 -18.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0954 -17.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7492 -17.0689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3328 -17.2576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8387 -19.8368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4925 -19.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3835 -18.5157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2552 -19.6480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3641 -20.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7104 -20.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8193 -21.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9477 -20.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9089 -19.1448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6716 -19.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7805 -20.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3253 -18.9561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2164 -18.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4537 -17.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3447 -17.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9985 -16.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5820 -16.6915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0880 -19.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7417 -18.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6328 -17.9496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5044 -19.0819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6134 -19.8997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9597 -20.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0686 -21.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8313 -21.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4149 -21.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1582 -18.5786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9209 -18.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0298 -19.7109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5746 -18.3899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5517 -17.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3290 -17.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8322 -17.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6569 -17.9195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3660 -18.6230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 5 1 1 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 13 1 6 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 37 45 1 1 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 48 54 1 6 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 57 62 1 1 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 65 71 1 6 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 72 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 2 0 0 0 0 77 79 1 0 0 0 0 74 80 1 1 0 0 0 80 81 1 0 0 0 0 81 82 2 0 0 0 0 83 81 1 6 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 83 88 1 0 0 0 0 M END > DB13006 > drugbank > CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O > InChI=1S/C51H84N16O21/c1-22(2)17-30(47(84)65-32(19-36(53)71)48(85)66-33(20-68)49(86)67-34(21-69)50(87)88)63-40(77)24(5)57-41(78)25(7-6-16-56-51(54)55)59-43(80)29(11-15-39(75)76)62-46(83)31(18-23(3)4)64-45(82)27(8-12-35(52)70)60-44(81)28(10-14-38(73)74)61-42(79)26-9-13-37(72)58-26/h22-34,68-69H,6-21H2,1-5H3,(H2,52,70)(H2,53,71)(H,57,78)(H,58,72)(H,59,80)(H,60,81)(H,61,79)(H,62,83)(H,63,77)(H,64,82)(H,65,84)(H,66,85)(H,67,86)(H,73,74)(H,75,76)(H,87,88)(H4,54,55,56)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 > WZTIQQBMSJTRBR-WYKNNRPVSA-N > C51H84N16O21 > 1257.324 > 1256.599693789 > 24 > 172 > 124.09316480499584 > 0 > 21 > 0 > 0 > (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-4-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanoic acid > -2.29 > -11.99540036441788 > -3.73 > 0 > 1 > -2 > 3.468208479073606 > 2.912855156092471 > 11.670956160419188 > 620.54 > 306.97320000000013 > 42 > 0 > 2.32e-01 g/l > (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}-3-carboxypropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-4-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanoic acid > 0 > DB13006 > investigational > Cibinetide > Cibinetide; L-Pyr-L-Glu-L-Gln-L-Leu-L-Glu-L-Arg-L-Ala-L-Leu-L-Asn-L-Ser-L-Ser; PGLU-GLU-GLN-LEU-GLU-ARG-ALA-LEU-ASN-SER-SER; PH-BSP; PHBSP $$$$