
 Spantide I

216222  0  0  0  0  0  0  0  0999 V2000
    3.6638   13.2792    5.1769 C   0  0  0  0  0
    4.8017   12.2702    5.3768 C   0  0  0  0  0
    4.5413   11.4819    6.6607 C   0  0  0  0  0
    4.9228   11.3825    4.1182 C   0  0  0  0  0
    6.1464   10.4498    4.0688 C   0  0  0  0  0
    6.0436    9.2486    5.0227 C   0  0  0  0  0
    6.8666    9.0334    5.9063 O   0  0  0  0  0
    4.9767    8.4117    4.8458 N   0  0  0  0  0
    6.2716    9.8729    2.7206 N   0  0  0  0  0
    7.3138    9.8293    1.8472 C   0  0  0  0  0
    7.1862    9.0847    0.8700 O   0  0  0  0  0
    8.5795   10.7104    1.9921 C   0  0  0  0  0
    8.1761   12.1979    1.9430 C   0  0  0  0  0
    9.2055   13.2524    2.3859 C   0  0  0  0  0
   10.5594   13.1128    1.7028 C   0  0  0  0  0
    8.6401   14.6508    2.1113 C   0  0  0  0  0
    9.3731   10.3136    3.1525 N   0  0  0  0  0
   10.4219    9.4458    3.2603 C   0  0  0  0  0
   10.7475    9.1158    4.4064 O   0  0  0  0  0
   11.1808    8.8308    2.0586 C   0  0  0  0  0
   10.3643    7.7193    1.3849 C   0  0  0  0  0
   11.1461    6.9995    0.3236 C   0  0  0  0  0
   11.1662    7.3160   -1.0221 C   0  0  0  0  0
   12.0115    6.4486   -1.6576 N   0  0  0  0  0
   12.5418    5.5579   -0.7555 C   0  0  0  0  0
   13.4403    4.5041   -0.9582 C   0  0  0  0  0
   13.8104    3.7459    0.1551 C   0  0  0  0  0
   13.3014    4.0336    1.4192 C   0  0  0  0  0
   12.4059    5.0942    1.6054 C   0  0  0  0  0
   12.0149    5.8746    0.4976 C   0  0  0  0  0
   11.6297    9.8488    1.1063 N   0  0  0  0  0
   12.8243   10.4702    0.9564 C   0  0  0  0  0
   12.8956   11.3309    0.0721 O   0  0  0  0  0
   14.0718   10.1247    1.7766 C   0  0  0  0  0
   13.9292   10.3496    3.2922 C   0  0  0  0  0
   15.2923   10.5364    3.9318 C   0  0  0  0  0
   15.9289   11.7854    3.8884 C   0  0  0  0  0
   17.2178   11.9425    4.4006 C   0  0  0  0  0
   17.8835   10.8556    4.9623 C   0  0  0  0  0
   17.2593    9.6110    5.0155 C   0  0  0  0  0
   15.9699    9.4507    4.5034 C   0  0  0  0  0
   14.5486    8.7814    1.4408 N   0  0  0  0  0
   15.4402    8.3608    0.5121 C   0  0  0  0  0
   15.6761    7.1442    0.4650 O   0  0  0  0  0
   16.0887    9.2831   -0.5424 C   0  0  0  0  0
   15.1591    9.4175   -1.7615 C   0  0  0  0  0
   15.9688    9.7059   -2.9888 C   0  0  0  0  0
   16.3150   10.9520   -3.4709 C   0  0  0  0  0
   17.1868   10.7803   -4.5127 N   0  0  0  0  0
   17.3822    9.4400   -4.7528 C   0  0  0  0  0
   18.1888    8.8038   -5.7028 C   0  0  0  0  0
   18.2212    7.4063   -5.6927 C   0  0  0  0  0
   17.4803    6.6775   -4.7655 C   0  0  0  0  0
   16.6822    7.3300   -3.8190 C   0  0  0  0  0
   16.6259    8.7391   -3.8148 C   0  0  0  0  0
   16.5371   10.5871   -0.0522 N   0  0  0  0  0
   17.6916   10.9700    0.5539 C   0  0  0  0  0
   17.7882   12.1551    0.8946 O   0  0  0  0  0
   18.9155   10.0288    0.6949 C   0  0  0  0  0
   18.5928    8.6623    1.3005 C   0  0  0  0  0
   19.7802    8.0329    2.0233 C   0  0  0  0  0
   19.3589    6.8397    2.8560 C   0  0  0  0  0
   19.6082    6.7467    4.0536 O   0  0  0  0  0
   18.7218    5.8297    2.1994 N   0  0  0  0  0
   19.5815    9.9288   -0.6131 N   0  0  0  0  0
   20.1696   11.0464   -1.1671 C   0  0  0  0  0
   19.5812   11.5955   -2.1036 O   0  0  0  0  0
   21.5240   11.5849   -0.6377 C   0  0  0  0  0
   21.4521   12.1099    0.8033 C   0  0  0  0  0
   22.6196   13.0101    1.2096 C   0  0  0  0  0
   22.8147   14.1946    0.2961 C   0  0  0  0  0
   23.8254   14.3479   -0.3794 O   0  0  0  0  0
   21.7902   15.0890    0.2642 N   0  0  0  0  0
   22.5967   10.5992   -0.7880 N   0  0  0  0  0
   23.0971   10.3379   -2.0551 C   0  0  0  0  0
   22.4614   10.5503   -3.0833 O   0  0  0  0  0
   24.5052    9.6881   -2.0894 C   0  0  0  0  0
   25.4260   10.4688   -3.0217 C   0  0  0  0  0
   25.9127   11.6227   -2.1466 C   0  0  0  0  0
   25.9404   11.0496   -0.7332 C   0  0  0  0  0
   25.1920    9.7998   -0.8003 N   0  0  0  0  0
   25.1948    8.9420    0.2719 C   0  0  0  0  0
   25.2805    9.3946    1.4181 O   0  0  0  0  0
   25.0747    7.4084    0.0588 C   0  0  0  0  0
   23.6187    6.9970   -0.1885 C   0  0  0  0  0
   23.4037    5.4824   -0.0967 C   0  0  0  0  0
   21.9118    5.1413   -0.1151 C   0  0  0  0  0
   21.6739    3.6342   -0.0661 C   0  0  0  0  0
   20.2426    3.3636    0.0337 N   0  0  0  0  0
   25.9938    6.9713   -1.0022 N   0  0  0  0  0
   27.3592    7.0449   -0.8845 C   0  0  0  0  0
   27.9375    7.7575   -1.7117 O   0  0  0  0  0
   28.1571    6.3320    0.2375 C   0  0  0  0  0
   28.0653    7.0456    1.5876 C   0  0  0  0  0
   27.6846    5.9684    2.5981 C   0  0  0  0  0
   27.0562    4.8573    1.7783 C   0  0  0  0  0
   27.6957    4.9640    0.4825 N   0  0  0  0  0
   27.9110    3.8191   -0.2566 C   0  0  0  0  0
   27.2869    2.7856    0.0183 O   0  0  0  0  0
   29.0507    3.7355   -1.3126 C   0  0  0  0  0
   29.0258    4.7343   -2.4703 C   0  0  0  0  0
   29.9158    4.2912   -3.6411 C   0  0  0  0  0
   29.8759    5.2982   -4.7899 C   0  0  0  0  0
   30.8329    4.9073   -5.8214 N   0  0  0  0  0
   30.4725    4.1415   -6.7769 C   0  0  0  0  0
   29.2820    3.5554   -7.0275 N   0  0  0  0  0
   31.3602    3.8078   -7.7386 N   0  0  0  0  0
   30.3576    3.7271   -0.6204 N   0  0  0  0  0
    3.8389   13.8969    4.2899 H   0  0  0  0  0
    3.5819   13.9519    6.0376 H   0  0  0  0  0
    2.7012   12.7707    5.0532 H   0  0  0  0  0
    5.7325   12.8374    5.5022 H   0  0  0  0  0
    3.7257   10.7630    6.5298 H   0  0  0  0  0
    4.2676   12.1510    7.4842 H   0  0  0  0  0
    5.4345   10.9423    6.9836 H   0  0  0  0  0
    4.9815   12.0511    3.2477 H   0  0  0  0  0
    3.9949   10.8130    3.9836 H   0  0  0  0  0
    7.0467   11.0103    4.3232 H   0  0  0  0  0
    4.1827    8.6318    4.2619 H   0  0  0  0  0
    4.8779    7.6510    5.5077 H   0  0  0  0  0
    5.5670    9.1903    2.4646 H   0  0  0  0  0
    9.1700   10.5123    1.0977 H   0  0  0  0  0
    7.2716   12.3687    2.5341 H   0  0  0  0  0
    7.8689   12.4116    0.9084 H   0  0  0  0  0
    9.3564   13.1609    3.4687 H   0  0  0  0  0
   10.4561   12.9892    0.6201 H   0  0  0  0  0
   11.0963   12.2550    2.1074 H   0  0  0  0  0
   11.1891   13.9900    1.8869 H   0  0  0  0  0
    8.4899   14.8126    1.0377 H   0  0  0  0  0
    9.3211   15.4264    2.4767 H   0  0  0  0  0
    7.6765   14.7887    2.6128 H   0  0  0  0  0
    9.0112   10.5370    4.0726 H   0  0  0  0  0
   12.0764    8.3685    2.4824 H   0  0  0  0  0
    9.4648    8.1311    0.9224 H   0  0  0  0  0
   10.0190    7.0009    2.1390 H   0  0  0  0  0
   10.6530    8.0873   -1.5811 H   0  0  0  0  0
   12.2171    6.4519   -2.6473 H   0  0  0  0  0
   13.8400    4.2791   -1.9415 H   0  0  0  0  0
   14.5070    2.9201    0.0299 H   0  0  0  0  0
   13.6011    3.4274    2.2704 H   0  0  0  0  0
   12.0136    5.3006    2.5966 H   0  0  0  0  0
   10.9705   10.1498    0.4010 H   0  0  0  0  0
   14.8120   10.8432    1.4406 H   0  0  0  0  0
   13.4234    9.5130    3.7837 H   0  0  0  0  0
   13.3187   11.2393    3.4928 H   0  0  0  0  0
   15.4363   12.6434    3.4350 H   0  0  0  0  0
   17.7048   12.9130    4.3491 H   0  0  0  0  0
   18.8877   10.9769    5.3595 H   0  0  0  0  0
   17.7818    8.7605    5.4496 H   0  0  0  0  0
   15.5066    8.4676    4.5441 H   0  0  0  0  0
   14.1668    8.0023    1.9604 H   0  0  0  0  0
   16.9865    8.7515   -0.8676 H   0  0  0  0  0
   14.4254   10.2163   -1.6129 H   0  0  0  0  0
   14.5869    8.4951   -1.9181 H   0  0  0  0  0
   16.0709   11.9474   -3.1240 H   0  0  0  0  0
   17.6613   11.5262   -5.0028 H   0  0  0  0  0
   18.7814    9.3707   -6.4133 H   0  0  0  0  0
   18.8440    6.8831   -6.4145 H   0  0  0  0  0
   17.5294    5.5915   -4.7690 H   0  0  0  0  0
   16.1220    6.7504   -3.0910 H   0  0  0  0  0
   15.9030   11.3677   -0.1874 H   0  0  0  0  0
   19.5711   10.5422    1.3962 H   0  0  0  0  0
   18.2768    7.9643    0.5216 H   0  0  0  0  0
   17.7648    8.7611    2.0110 H   0  0  0  0  0
   20.2374    8.7602    2.7045 H   0  0  0  0  0
   20.5489    7.7194    1.3110 H   0  0  0  0  0
   18.2904    5.9540    1.2905 H   0  0  0  0  0
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   18.9089    9.6237   -1.3116 H   0  0  0  0  0
   21.7724   12.4180   -1.3081 H   0  0  0  0  0
   21.4539   11.2695    1.5067 H   0  0  0  0  0
   20.5142   12.6583    0.9462 H   0  0  0  0  0
   23.5526   12.4374    1.2345 H   0  0  0  0  0
   22.4589   13.3857    2.2274 H   0  0  0  0  0
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   24.9431   10.8228   -3.9371 H   0  0  0  0  0
   26.2809    9.8429   -3.3068 H   0  0  0  0  0
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   25.4746   11.7257   -0.0106 H   0  0  0  0  0
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 84185  1  0  0  0
 85 86  1  0  0  0
 85186  1  0  0  0
 85187  1  0  0  0
 86 87  1  0  0  0
 86188  1  0  0  0
 86189  1  0  0  0
 87 88  1  0  0  0
 87190  1  0  0  0
 87191  1  0  0  0
 88 89  1  0  0  0
 88192  1  0  0  0
 88193  1  0  0  0
 89194  1  0  0  0
 89195  1  0  0  0
 90 91  1  0  0  0
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 91 93  1  0  0  0
 91 92  2  0  0  0
 93 97  1  0  0  0
 93 94  1  0  0  0
 93197  1  0  0  0
 94 95  1  0  0  0
 94198  1  0  0  0
 94199  1  0  0  0
 95 96  1  0  0  0
 95200  1  0  0  0
 95201  1  0  0  0
 96 97  1  0  0  0
 96202  1  0  0  0
 96203  1  0  0  0
 97 98  1  0  0  0
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 98 99  2  0  0  0
100108  1  0  0  0
100101  1  0  0  0
100204  1  0  0  0
101102  1  0  0  0
101205  1  0  0  0
101206  1  0  0  0
102103  1  0  0  0
102207  1  0  0  0
102208  1  0  0  0
103104  1  0  0  0
103209  1  0  0  0
103210  1  0  0  0
104105  2  0  0  0
105107  1  0  0  0
105106  1  0  0  0
106211  1  0  0  0
106212  1  0  0  0
107213  1  0  0  0
107214  1  0  0  0
108215  1  0  0  0
108216  1  0  0  0
M  END

>  <Chemical Name>
Spantide I

>  <PubChem CID>
25079075

>  <Formula>
C75H108N20O13

>  <Molecular Weight>
1497.816000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C6CCCN6C(=O)C(CCCCN)NC(=O)C7CCCN7C(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCCN)NC(=O)[C@@H]7CCCN7C(=O)[C@@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C75H108N20O13/c1-42(2)35-55(64(80)98)89-67(101)56(36-43(3)4)90-69(103)59(39-46-41-85-51-23-11-9-20-48(46)51)93-68(102)57(37-44-17-6-5-7-18-44)91-70(104)58(38-45-40-84-50-22-10-8-19-47(45)50)92-66(100)52(27-29-62(78)96)86-65(99)53(28-30-63(79)97)87-71(105)61-26-16-34-95(61)74(108)54(24-12-13-31-76)88-72(106)60-25-15-33-94(60)73(107)49(77)21-14-32-83-75(81)82/h5-11,17-20,22-23,40-43,49,52-61,84-85H,12-16,21,24-39,76-77H2,1-4H3,(H2,78,96)(H2,79,97)(H2,80,98)(H,86,99)(H,87,105)(H,88,106)(H,89,101)(H,90,103)(H,91,104)(H,92,100)(H,93,102)(H4,81,82,83)/t49-,52+,53+,54+,55+,56+,57+,58-,59-,60+,61+/m1/s1

>  <InChI Key>
SAPCBHPQLCZCDV-CHPWDEGWSA-N

