CDK 1029232201 57 59 0 0 0 0 0 0 0 0999 V2000 4.9139 -3.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -2.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4037 -2.0098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 -3.4619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4265 -1.1851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8166 -3.9320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5633 -4.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6277 -1.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6104 -4.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7636 -3.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 -4.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 -4.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4342 -4.1110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 0.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9431 0.6564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1985 -3.8006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6146 -4.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 -1.2414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7481 0.8368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8207 -3.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4020 -5.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5680 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7026 1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4575 -3.7832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2331 -2.5443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7926 1.5399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3141 0.3939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9665 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3913 -1.7346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0058 -2.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9055 -0.1814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6785 1.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9211 2.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2759 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2780 -0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1415 -3.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6426 -2.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6354 0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4951 1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1850 3.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 1.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0654 -0.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4943 2.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 1 0 0 0 8 5 1 0 0 0 0 5 9 1 6 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 6 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 16 10 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 1 0 0 0 17 22 2 0 0 0 0 23 17 1 0 0 0 0 24 19 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 23 27 1 1 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 6 0 0 0 25 31 2 0 0 0 0 32 25 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 29 36 2 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 32 39 1 0 0 0 0 32 40 1 1 0 0 0 33 41 2 0 0 0 0 33 42 1 0 0 0 0 43 37 1 1 0 0 0 37 44 1 0 0 0 0 38 45 2 0 0 0 0 38 46 1 0 0 0 0 39 47 1 0 0 0 0 40 48 1 0 0 0 0 40 49 1 0 0 0 0 42 50 1 0 0 0 0 43 51 1 0 0 0 0 44 52 1 0 0 0 0 45 53 1 0 0 0 0 46 54 2 0 0 0 0 47 55 2 0 0 0 0 50 56 1 0 0 0 0 53 57 2 0 0 0 0 43 47 1 0 0 0 0 51 52 1 0 0 0 0 54 57 1 0 0 0 0 M END > CHEBI:202768 > Xentrivalpeptide P > 2 > (2S)-N-[(3R,6S,7R,10S,13S,16S,19S)-3-benzyl-13-ethyl-7-methyl-2,5,9,12,15,18-hexaoxo-10,16-di(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(butanoylamino)-3-methylbutanamide > C41H63N7O9 > 797.995 > 797.46873 > 0 > O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CCC)C(C)C)C(=O)N[C@@H](C(=O)N2[C@@H](CCC2)C(N[C@H](C(N[C@H](C(N[C@H]1C(C)C)=O)CC)=O)C(C)C)=O)CC3=CC=CC=C3)C > InChI=1S/C41H63N7O9/c1-10-16-30(49)44-31(22(3)4)38(53)47-34-25(9)57-41(56)33(24(7)8)46-35(50)27(11-2)42-37(52)32(23(5)6)45-36(51)29-19-15-20-48(29)40(55)28(43-39(34)54)21-26-17-13-12-14-18-26/h12-14,17-18,22-25,27-29,31-34H,10-11,15-16,19-21H2,1-9H3,(H,42,52)(H,43,54)(H,44,49)(H,45,51)(H,46,50)(H,47,53)/t25-,27+,28-,29+,31+,32+,33+,34+/m1/s1 > GWDFNWGLIREUSJ-RZFJHHCXSA-N $$$$