
 BDBM85009

142146  0  0  0  0  0  0  0  0999 V2000
    7.1661   -3.1727   -1.4054 C   0  0  0  0  0
    7.4350   -1.9656   -0.4958 C   0  0  0  0  0
    7.8016   -2.4724    0.9030 C   0  0  0  0  0
    8.4881   -1.0178   -1.1253 C   0  0  0  0  0
    8.7163    0.2472   -0.2725 C   0  0  0  0  0
    9.4232    0.2213    0.7393 O   0  0  0  0  0
    8.1049    1.4254   -0.5946 N   0  0  0  0  0
    7.7001    1.9196   -1.9369 C   0  0  0  0  0
    6.3009    1.3974   -2.3173 C   0  0  0  0  0
    5.7147    1.7942   -4.0132 S   0  0  0  0  0
    6.8890    0.6515   -5.2616 S   0  0  0  0  0
    6.2851   -1.0288   -4.9269 C   0  0  0  0  0
    6.6883   -2.0725   -5.9777 C   0  0  0  0  0
    8.2186   -2.2360   -6.0501 C   0  0  0  0  0
    8.8600   -2.7703   -5.1446 O   0  0  0  0  0
    8.8058   -1.8697   -7.2408 N   0  0  0  0  0
   10.2558   -1.6200   -7.4025 C   0  0  0  0  0
   11.2555   -2.8045   -7.2675 C   0  0  0  0  0
   12.3928   -2.7190   -7.7324 O   0  0  0  0  0
   10.8909   -3.8507   -6.4498 N   0  0  0  0  0
   11.9170   -4.6788   -5.7841 C   0  0  0  0  0
   12.2760   -4.0839   -4.3931 C   0  0  0  0  0
   13.2204   -4.4809   -3.7146 O   0  0  0  0  0
   11.4410   -3.0910   -3.9314 N   0  0  0  0  0
   11.7227   -2.3135   -2.7279 C   0  0  0  0  0
   10.4603   -1.4627   -2.5162 C   0  0  0  0  0
   10.0269   -0.7121   -3.3918 O   0  0  0  0  0
    9.7653   -1.6885   -1.3521 N   0  0  0  0  0
   12.9378   -1.4005   -2.9406 C   0  0  0  0  0
   13.5774   -0.9759   -1.6185 C   0  0  0  0  0
   14.7580   -0.0359   -1.8740 C   0  0  0  0  0
   15.4055    0.4179   -0.5685 C   0  0  0  0  0
   16.5278    1.3124   -0.8300 N   0  0  0  0  0
   11.4455   -6.1330   -5.6435 C   0  0  0  0  0
   12.5764   -7.1021   -5.4505 C   0  0  0  0  0
   13.4838   -7.4945   -6.4171 C   0  0  0  0  0
   14.3893   -8.3429   -5.8403 N   0  0  0  0  0
   14.0840   -8.5358   -4.5142 C   0  0  0  0  0
   14.7338   -9.3089   -3.5439 C   0  0  0  0  0
   14.2003   -9.3106   -2.2522 C   0  0  0  0  0
   13.0632   -8.5677   -1.9463 C   0  0  0  0  0
   12.4291   -7.7970   -2.9281 C   0  0  0  0  0
   12.9454   -7.7768   -4.2406 C   0  0  0  0  0
   10.7445   -0.4594   -6.5045 C   0  0  0  0  0
   11.3716    0.6723   -7.2888 C   0  0  0  0  0
   10.6255    1.8168   -7.6014 C   0  0  0  0  0
   11.2076    2.8642   -8.3166 C   0  0  0  0  0
   12.5344    2.7706   -8.7180 C   0  0  0  0  0
   13.2890    1.6398   -8.4270 C   0  0  0  0  0
   12.7058    0.5910   -7.7134 C   0  0  0  0  0
   13.0695    3.8257   -9.3958 O   0  0  0  0  0
    6.1901   -3.3957   -5.5596 N   0  0  0  0  0
    4.9987   -4.0163   -5.7840 C   0  0  0  0  0
    4.6876   -4.9419   -5.0324 O   0  0  0  0  0
    4.1061   -3.6262   -6.9759 C   0  0  0  0  0
    3.4227   -2.2648   -6.7841 C   0  0  0  0  0
    2.1908   -2.1077   -7.6502 C   0  0  0  0  0
    0.9393   -2.5464   -7.1900 C   0  0  0  0  0
   -0.1899   -2.4417   -8.0046 C   0  0  0  0  0
   -0.0623   -1.8899   -9.2841 C   0  0  0  0  0
    1.1759   -1.4437   -9.7571 C   0  0  0  0  0
    2.2997   -1.5601   -8.9380 C   0  0  0  0  0
   -1.2391   -1.7884  -10.1450 N   0  0  0  0  0
   -1.2454   -0.8956  -11.0041 O   0  0  0  0  0
   -2.1548   -2.6029   -9.9614 O   0  0  0  0  0
    4.8843   -3.7239   -8.2376 N   0  0  0  0  0
    7.6232    3.4505   -1.7872 C   0  0  0  0  0
    6.6573    3.9755   -1.2122 O   0  0  0  0  0
    8.6325    4.2968   -2.0957 N   0  0  0  0  0
   10.0182    4.1499   -2.5609 C   0  0  0  0  0
   10.9865    3.5013   -1.5473 C   0  0  0  0  0
   11.4264    2.0820   -1.8568 C   0  0  0  0  0
   12.1729    4.3104   -1.4552 O   0  0  0  0  0
   10.1346    3.6436   -4.0066 C   0  0  0  0  0
    9.3739    2.8227   -4.5059 O   0  0  0  0  0
   11.1677    4.1620   -4.7342 N   0  0  0  0  0
    6.8723   -2.8547   -2.4077 H   0  0  0  0  0
    6.3521   -3.7866   -1.0052 H   0  0  0  0  0
    8.0498   -3.8131   -1.4998 H   0  0  0  0  0
    6.4943   -1.4076   -0.3997 H   0  0  0  0  0
    7.8564   -1.6510    1.6229 H   0  0  0  0  0
    8.7595   -3.0015    0.9071 H   0  0  0  0  0
    7.0386   -3.1683    1.2706 H   0  0  0  0  0
    8.1049   -0.7099   -2.0992 H   0  0  0  0  0
    8.2794    2.1427    0.1037 H   0  0  0  0  0
    8.4553    1.6075   -2.6534 H   0  0  0  0  0
    5.5459    1.8072   -1.6348 H   0  0  0  0  0
    6.2236    0.3153   -2.1935 H   0  0  0  0  0
    5.1941   -1.0025   -4.8438 H   0  0  0  0  0
    6.6782   -1.3182   -3.9501 H   0  0  0  0  0
    6.2860   -1.8157   -6.9589 H   0  0  0  0  0
    8.2312   -1.3325   -7.8806 H   0  0  0  0  0
   10.3312   -1.3323   -8.4608 H   0  0  0  0  0
    9.9822   -3.7984   -5.9989 H   0  0  0  0  0
   12.8340   -4.6274   -6.3829 H   0  0  0  0  0
   10.6565   -2.7850   -4.5028 H   0  0  0  0  0
   11.8784   -3.0143   -1.9010 H   0  0  0  0  0
   10.2599   -2.0550   -0.5462 H   0  0  0  0  0
   12.6520   -0.5092   -3.5137 H   0  0  0  0  0
   13.7023   -1.9096   -3.5396 H   0  0  0  0  0
   13.9262   -1.8647   -1.0788 H   0  0  0  0  0
   12.8351   -0.4845   -0.9810 H   0  0  0  0  0
   14.4121    0.8390   -2.4389 H   0  0  0  0  0
   15.5011   -0.5471   -2.4993 H   0  0  0  0  0
   15.7627   -0.4469    0.0010 H   0  0  0  0  0
   14.6726    0.9414    0.0546 H   0  0  0  0  0
   16.2255    2.0821   -1.4258 H   0  0  0  0  0
   17.2382    0.8135   -1.3665 H   0  0  0  0  0
   10.9058   -6.4313   -6.5527 H   0  0  0  0  0
   10.7243   -6.2216   -4.8218 H   0  0  0  0  0
   13.5772   -7.2199   -7.4596 H   0  0  0  0  0
   15.1794   -8.7606   -6.3111 H   0  0  0  0  0
   15.6253   -9.8811   -3.7774 H   0  0  0  0  0
   14.6854   -9.8952   -1.4741 H   0  0  0  0  0
   12.6682   -8.5760   -0.9339 H   0  0  0  0  0
   11.5548   -7.2076   -2.6717 H   0  0  0  0  0
   11.4808   -0.8083   -5.7708 H   0  0  0  0  0
    9.9192   -0.0439   -5.9168 H   0  0  0  0  0
    9.5929    1.9111   -7.2688 H   0  0  0  0  0
   10.6286    3.7525   -8.5528 H   0  0  0  0  0
   14.3248    1.5539   -8.7402 H   0  0  0  0  0
   13.3039   -0.2907   -7.4872 H   0  0  0  0  0
   13.9842    3.6037   -9.6372 H   0  0  0  0  0
    6.6863   -3.8106   -4.7736 H   0  0  0  0  0
    3.3282   -4.4012   -7.0222 H   0  0  0  0  0
    3.1326   -2.1331   -5.7331 H   0  0  0  0  0
    4.1067   -1.4366   -7.0000 H   0  0  0  0  0
    0.8380   -2.9806   -6.1967 H   0  0  0  0  0
   -1.1519   -2.7909   -7.6354 H   0  0  0  0  0
    1.2811   -1.0220  -10.7542 H   0  0  0  0  0
    3.2686   -1.2354   -9.3143 H   0  0  0  0  0
    5.8803   -3.7344   -8.0174 H   0  0  0  0  0
    4.7185   -4.6582   -8.6221 H   0  0  0  0  0
    8.3610    5.2487   -1.8787 H   0  0  0  0  0
   10.3268    5.2045   -2.6310 H   0  0  0  0  0
   10.5304    3.5248   -0.5504 H   0  0  0  0  0
   12.0571    2.0368   -2.7501 H   0  0  0  0  0
   12.0349    1.6988   -1.0307 H   0  0  0  0  0
   10.5793    1.4149   -1.9882 H   0  0  0  0  0
   12.7376    3.9237   -0.7602 H   0  0  0  0  0
   11.7809    4.8887   -4.3879 H   0  0  0  0  0
   11.2701    3.8649   -5.6974 H   0  0  0  0  0
  1  2  1  0  0  0
  1 77  1  0  0  0
  1 78  1  0  0  0
  1 79  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 80  1  0  0  0
  3 81  1  0  0  0
  3 82  1  0  0  0
  3 83  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 84  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 85  1  0  0  0
  8 67  1  0  0  0
  8  9  1  0  0  0
  8 86  1  0  0  0
  9 10  1  0  0  0
  9 87  1  0  0  0
  9 88  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 89  1  0  0  0
 12 90  1  0  0  0
 13 52  1  0  0  0
 13 14  1  0  0  0
 13 91  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 92  1  0  0  0
 17 44  1  0  0  0
 17 18  1  0  0  0
 17 93  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 94  1  0  0  0
 21 34  1  0  0  0
 21 22  1  0  0  0
 21 95  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 96  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 25 97  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 28 98  1  0  0  0
 29 30  1  0  0  0
 29 99  1  0  0  0
 29100  1  0  0  0
 30 31  1  0  0  0
 30101  1  0  0  0
 30102  1  0  0  0
 31 32  1  0  0  0
 31103  1  0  0  0
 31104  1  0  0  0
 32 33  1  0  0  0
 32105  1  0  0  0
 32106  1  0  0  0
 33107  1  0  0  0
 33108  1  0  0  0
 34 35  1  0  0  0
 34109  1  0  0  0
 34110  1  0  0  0
 35 43  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36111  1  0  0  0
 37 38  1  0  0  0
 37112  1  0  0  0
 38 43  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39113  1  0  0  0
 40 41  2  0  0  0
 40114  1  0  0  0
 41 42  1  0  0  0
 41115  1  0  0  0
 42 43  2  0  0  0
 42116  1  0  0  0
 44 45  1  0  0  0
 44117  1  0  0  0
 44118  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46119  1  0  0  0
 47 48  2  0  0  0
 47120  1  0  0  0
 48 49  1  0  0  0
 48 51  1  0  0  0
 49 50  2  0  0  0
 49121  1  0  0  0
 50122  1  0  0  0
 51123  1  0  0  0
 52 53  1  0  0  0
 52124  1  0  0  0
 53 55  1  0  0  0
 53 54  2  0  0  0
 55 66  1  0  0  0
 55 56  1  0  0  0
 55125  1  0  0  0
 56 57  1  0  0  0
 56126  1  0  0  0
 56127  1  0  0  0
 57 58  2  0  0  0
 57 62  1  0  0  0
 58 59  1  0  0  0
 58128  1  0  0  0
 59 60  2  0  0  0
 59129  1  0  0  0
 60 61  1  0  0  0
 60 63  1  0  0  0
 61 62  2  0  0  0
 61130  1  0  0  0
 62131  1  0  0  0
 63 65  1  0  0  0
 63 64  2  0  0  0
 66132  1  0  0  0
 66133  1  0  0  0
 67 69  1  0  0  0
 67 68  2  0  0  0
 69 70  1  0  0  0
 69134  1  0  0  0
 70 74  1  0  0  0
 70 71  1  0  0  0
 70135  1  0  0  0
 71 73  1  0  0  0
 71 72  1  0  0  0
 71136  1  0  0  0
 72137  1  0  0  0
 72138  1  0  0  0
 72139  1  0  0  0
 73140  1  0  0  0
 74 76  1  0  0  0
 74 75  2  0  0  0
 76141  1  0  0  0
 76142  1  0  0  0
M  CHG  2  63   1  65  -1
M  END

>  <Chemical Name>
BDBM85009

>  <PubChem CID>
57339956

>  <Formula>
C50H66N12O12S2

>  <Molecular Weight>
1091.270000

>  <IUPAC Name>
(4S,7R,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=C(C=C5)[N+](=O)[O-])N)C(=O)NC(C(C)O)C(=O)N

>  <Isomeric SMILES>
C[C@@H]([C@H](C(=O)N)NC(=O)[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)C(C)C)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)[N+](=O)[O-])N)O

>  <InChI Std. ID>
InChI=1S/C50H66N12O12S2/c1-26(2)41-50(72)59-40(49(71)61-42(27(3)63)43(53)65)25-76-75-24-39(58-44(66)34(52)20-28-11-15-31(16-12-28)62(73)74)48(70)56-37(21-29-13-17-32(64)18-14-29)46(68)57-38(22-30-23-54-35-9-5-4-8-33(30)35)47(69)55-36(45(67)60-41)10-6-7-19-51/h4-5,8-9,11-18,23,26-27,34,36-42,54,63-64H,6-7,10,19-22,24-25,51-52H2,1-3H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/t27-,34-,36-,37-,38+,39-,40+,41+,42+/m0/s1

>  <InChI Key>
NCIPPDSFKHCPHA-BMQYBSIVSA-N

