Mrv1909 04032117562D 72 73 0 0 1 0 999 V2000 -3.6632 -6.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -7.4250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 -8.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 -8.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5986 -9.5854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2223 -10.1254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0018 -9.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1577 -9.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6255 -10.3955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5551 -11.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3151 -11.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8552 -10.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4290 -10.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7499 -9.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2522 -8.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5686 -9.3463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0663 -10.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8850 -9.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8895 -8.5863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7082 -8.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2059 -9.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0291 -7.7242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8478 -7.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5314 -7.0663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8191 -9.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -10.6655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 -9.3153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 -9.5854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2600 -10.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4804 -10.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 -10.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 -11.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7923 -9.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 -8.2351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0127 -9.3153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 -8.7752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5450 -7.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 -7.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 -9.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5464 -9.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0141 -8.5052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 -8.7752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9496 -9.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 -8.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 -8.5052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -7.9651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6646 -7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -6.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 -5.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 -5.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 -5.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 -4.9946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6914 -6.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0678 -6.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 -8.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 -9.0453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2237 -7.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0033 -7.9651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1592 -8.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9387 -9.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5624 -8.5052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0946 -9.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6269 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4710 -6.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4065 -7.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0301 -7.1550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8742 -6.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8096 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4333 -6.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9656 -8.2351 0.0000 O 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 3 4 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 7 1 6 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 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 20 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 1 0 0 0 5 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 27 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 28 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 36 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 43 42 1 0 0 0 0 43 44 1 6 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 48 47 1 1 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 50 56 1 0 0 0 0 48 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 60 59 1 6 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 60 65 1 0 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 68 67 1 0 0 0 0 68 69 1 6 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 2 0 0 0 0 M END > DB16687 > drugbank > CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](C)C(O)=O > InChI=1S/C46H72N10O15S/c1-22(2)18-30(52-39(63)29(15-17-72-8)50-43(67)34-10-9-16-56(34)45(69)33(21-57)54-37(61)24(5)47)42(66)55-36(23(3)4)44(68)48-25(6)38(62)51-31(19-27-11-13-28(58)14-12-27)41(65)53-32(20-35(59)60)40(64)49-26(7)46(70)71/h11-14,22-26,29-34,36,57-58H,9-10,15-21,47H2,1-8H3,(H,48,68)(H,49,64)(H,50,67)(H,51,62)(H,52,63)(H,53,65)(H,54,61)(H,55,66)(H,59,60)(H,70,71)/t24-,25+,26-,29+,30+,31+,32+,33+,34+,36+/m1/s1 > VRNHFZYMPDKTBS-WYUJEMNCSA-N > C46H72N10O15S > 1037.2 > 1036.489932832 > 16 > 144 > 1.0028109753204784 > 104.22571272418486 > 0 > 13 > 0 > 0 > (3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2R)-2-aminopropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-{[(1R)-1-carboxyethyl]carbamoyl}propanoic acid > -1.59 > -5.232201201044291 > -4.50 > 0 > -1 > 2 > -1 > 3.804999837316468 > 3.0815287876846846 > 8.07115800155564 > 394.18999999999994 > 257.79990000000015 > 29 > 0 > 3.29e-02 g/l > reltecimod > 0 > DB16687 > investigational > Reltecimod > D-alanyl-L-seryl-L-prolyl-L-methionyl-L-leucyl-L-valyl-L-alanyl-L-tyrosyl-L-aspartyl-D-alanine > Reltecimod sodium $$$$