Mrv0541 05291323212D 104109 0 0 1 0 999 V2000 3.0416 -7.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -8.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4999 -7.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -8.1249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9166 -7.7082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6666 -8.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3749 -7.7082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0832 -8.1249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8332 -7.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5416 -8.1249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2499 -7.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9999 -8.1249 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9999 -8.9582 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2915 -9.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2915 -10.2083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5832 -10.6248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8332 -10.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1249 -10.6248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4165 -10.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6666 -10.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 -10.2083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2500 -10.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8332 -9.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1249 -13.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6666 -11.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -11.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 -9.3749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -8.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6666 -8.8332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3749 -6.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8332 -6.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5416 -8.8332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0832 -6.4583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9999 -10.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7499 -10.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4582 -10.6248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1665 -10.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9165 -10.6248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9999 -11.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5416 -11.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5416 -12.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -13.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 -12.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 -11.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -13.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5416 -9.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1665 -9.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9165 -11.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7082 -11.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1664 -11.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7082 -10.3748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9582 -9.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7915 -9.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4165 -8.9582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4165 -8.1249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1248 -7.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7081 -7.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8331 -8.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1248 -6.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4165 -6.4583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7081 -6.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4165 -5.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0415 -6.4583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 15.1248 -5.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8331 -5.6249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7081 -5.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8331 -6.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5832 -6.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5832 -7.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5415 -5.2083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2498 -5.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5415 -4.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8332 -13.4581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 14.9165 -13.4581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.2914 -8.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2914 -11.8332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.5832 -6.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1248 -11.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5415 -12.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3332 -12.1665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0831 -12.9165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9998 -7.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4165 -12.4998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.5831 -12.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8331 -13.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6665 -13.2082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3747 -13.6665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1248 -13.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4165 -13.9165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3747 -14.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6665 -14.9165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0831 -14.9165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1248 -12.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8330 -11.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8330 -11.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1248 -10.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3747 -11.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3747 -11.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1248 -9.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 -8.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 -6.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8331 -4.7916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8331 -13.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7082 -11.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 6 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 20 25 2 0 0 0 0 22 26 1 0 0 0 0 21 27 1 6 0 0 0 27 28 1 0 0 0 0 28 4 1 0 0 0 0 6 29 2 0 0 0 0 7 30 1 6 0 0 0 9 31 2 0 0 0 0 10 32 1 6 0 0 0 30 33 1 0 0 0 0 15 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 34 39 2 0 0 0 0 26 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 26 44 1 0 0 0 0 42 45 1 0 0 0 0 28 46 2 0 0 0 0 37 47 2 0 0 0 0 38 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 38 1 0 0 0 0 51 52 1 6 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 1 0 0 0 56 58 2 0 0 0 0 56 59 1 0 0 0 0 60 59 1 1 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 33 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 62 66 2 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 65 70 1 0 0 0 0 70 71 1 1 0 0 0 70 72 1 0 0 0 0 24 73 1 0 0 0 0 73 74 1 0 0 0 0 69 75 1 0 0 0 0 75 76 1 0 0 0 0 63 61 1 0 0 0 0 67 77 2 0 0 0 0 36 78 1 6 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 75 82 2 0 0 0 0 83 76 1 0 0 0 0 83 84 1 0 0 0 0 84 74 1 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 87 86 1 1 0 0 0 87 88 1 0 0 0 0 85 89 2 0 0 0 0 87 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 2 0 0 0 0 88 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 95 96 1 0 0 0 0 96 97 2 0 0 0 0 97 98 1 0 0 0 0 93 98 2 0 0 0 0 96 99 1 0 0 0 0 1100 1 0 0 0 0 1101 2 0 0 0 0 65102 1 6 0 0 0 83103 1 1 0 0 0 18104 1 1 0 0 0 M END > DB08890 > drugbank > [H][C@]1(CSSC[C@]2([H])NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N3)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O > InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1 > KXGCNMMJRFDFNR-WDRJZQOASA-N > C59H79N15O21S6 > 1526.736 > 1525.389918805 > 22 > 180 > -1.1866385460655802 > 145.18655670914782 > 0 > 19 > 0 > 0 > (2S)-2-{[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(carbamoylmethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecaazatetracyclo[22.22.4.2^{16,33}.0^{7,11}]dopentacontan-38-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid > -1.46 > -10.775399084955938 > -3.34 > 1 > -1 > 6 > -1 > 3.712929266649017 > 3.0586409681293456 > 7.647622494667203 > 573.9099999999999 > 368.0006000000002 > 13 > 0 > 7.01e-01 g/l > tetrahydrofolic acid > 0 > DB08890 > DB05566 > approved > Linaclotide > (9-L-TYROSINE)HEAT-STABLE ENTEROTOXIN (ESCHERICHIA COLI)-(6-19)-PEPTIDE; L-TYROSINE, L-CYSTEINYL-L-CYSTEINYL-L-.ALPHA.-GLUTAMYL-L-TYROSYL-L-CYSTEINYL-L-CYSTEINYL-L-ASPARAGINYL-L-PROLYL-L-ALANYL-L-CYSTEINYL-L-THREONYLGLYCYL-L-CYSTEINYL-, CYCLIC (1->6),(2->10),(5->13)-TRIS(DISULFIDE); Linaclotida; Linaclotide > Constella; Linzess > Linaclotide acetate $$$$