
 Universal ligand

158162  0  0  0  0  0  0  0  0999 V2000
    4.2217    7.6351    9.9034 C   0  0  0  0  0
    3.8609    8.7590    8.9451 C   0  0  0  0  0
    4.1443    8.4303    7.4738 C   0  0  0  0  0
    5.6391    8.4492    7.1265 C   0  0  0  0  0
    5.9805    8.0770    5.6668 C   0  0  0  0  0
    5.3891    9.0947    4.6604 C   0  0  0  0  0
    4.1891    9.3270    4.5470 O   0  0  0  0  0
    6.2783    9.7866    3.8861 N   0  0  0  0  0
    7.4506    7.9778    5.5484 N   0  0  0  0  0
    8.0809    7.1685    4.6218 C   0  0  0  0  0
    7.4622    6.5553    3.7554 O   0  0  0  0  0
    9.6242    7.1196    4.7546 C   0  0  0  0  0
   10.0588    6.5494    6.1204 C   0  0  0  0  0
    9.5984    5.1332    6.3884 C   0  0  0  0  0
   10.3996    4.0436    6.0214 C   0  0  0  0  0
    9.9542    2.7371    6.2283 C   0  0  0  0  0
    8.7075    2.5061    6.8066 C   0  0  0  0  0
    7.9087    3.5808    7.1888 C   0  0  0  0  0
    8.3533    4.8875    6.9855 C   0  0  0  0  0
   10.2252    6.3736    3.6436 N   0  0  0  0  0
   10.7356    6.9897    2.5194 C   0  0  0  0  0
   10.7426    8.2130    2.3737 O   0  0  0  0  0
   11.2517    6.0274    1.4249 C   0  0  0  0  0
   10.0435    5.4955    0.6290 C   0  0  0  0  0
   10.4129    4.4484   -0.3717 C   0  0  0  0  0
   10.4744    3.0728   -0.2926 C   0  0  0  0  0
   10.8613    2.5309   -1.4907 N   0  0  0  0  0
   11.0242    3.5506   -2.2995 C   0  0  0  0  0
   10.7591    4.7330   -1.6707 N   0  0  0  0  0
   12.2177    6.7269    0.5527 N   0  0  0  0  0
   13.5757    6.6706    0.8215 C   0  0  0  0  0
   14.0085    6.1318    1.8384 O   0  0  0  0  0
   14.5171    7.3366   -0.2257 C   0  0  0  0  0
   14.0684    7.0274   -1.6549 C   0  0  0  0  0
   14.6794    8.7829   -0.0569 N   0  0  0  0  0
   15.8009    9.3519    0.5259 C   0  0  0  0  0
   16.7315    8.6881    0.9795 O   0  0  0  0  0
   15.8029   10.9094    0.5888 C   0  0  0  0  0
   14.9032   11.4447    1.7363 C   0  0  0  0  0
   15.0121   12.9722    1.8530 C   0  0  0  0  0
   13.4203   11.0871    1.5677 C   0  0  0  0  0
   17.1987   11.3820    0.7690 N   0  0  0  0  0
   17.9319   11.9452   -0.2576 C   0  0  0  0  0
   17.4332   12.1580   -1.3633 O   0  0  0  0  0
   19.3489   12.4999    0.1229 C   0  0  0  0  0
   20.3403   12.0871   -0.9561 C   0  0  0  0  0
   19.2045   13.9699    0.2155 N   0  0  0  0  0
   19.9941   14.9979    0.6197 C   0  0  0  0  0
   19.4293   16.0982    0.7309 O   0  0  0  0  0
   21.5220   14.9040    0.8660 C   0  0  0  0  0
   22.2587   15.1150   -0.4815 C   0  0  0  0  0
   23.7707   15.0255   -0.4855 C   0  0  0  0  0
   24.6412   15.2448    0.5612 C   0  0  0  0  0
   25.9299   15.1887    0.1133 N   0  0  0  0  0
   25.9451   14.8578   -1.2148 C   0  0  0  0  0
   27.0366   14.6629   -2.0683 C   0  0  0  0  0
   26.7642   14.3454   -3.3983 C   0  0  0  0  0
   25.4513   14.2382   -3.8505 C   0  0  0  0  0
   24.3700   14.4439   -2.9804 C   0  0  0  0  0
   24.6132   14.7540   -1.6261 C   0  0  0  0  0
   21.8153   16.0337    1.7962 N   0  0  0  0  0
   22.4090   15.8904    3.0264 C   0  0  0  0  0
   22.7982   14.7967    3.4373 O   0  0  0  0  0
   22.7784   17.2193    3.7662 C   0  0  0  0  0
   22.6111   16.9871    5.2717 C   0  0  0  0  0
   22.9319   18.2182    6.1142 C   0  0  0  0  0
   22.6429   18.0116    7.5832 C   0  0  0  0  0
   21.9919   18.8066    8.2505 O   0  0  0  0  0
   23.1904   16.9044    8.1548 N   0  0  0  0  0
   24.1907   17.4860    3.4432 N   0  0  0  0  0
   24.7327   18.5740    2.8164 C   0  0  0  0  0
   25.6473   18.3776    2.0137 O   0  0  0  0  0
   24.1915   19.9863    3.1298 C   0  0  0  0  0
   25.3261   21.0425    3.1659 C   0  0  0  0  0
   26.3547   20.8921    4.2716 C   0  0  0  0  0
   26.3411   21.7397    5.3904 C   0  0  0  0  0
   27.3370   21.6469    6.3712 C   0  0  0  0  0
   28.3430   20.6955    6.2418 C   0  0  0  0  0
   28.3713   19.8430    5.1486 C   0  0  0  0  0
   27.3900   19.9512    4.1620 C   0  0  0  0  0
   29.3393   20.5748    7.1646 O   0  0  0  0  0
   23.2244   20.3696    2.0729 N   0  0  0  0  0
    3.9544    7.9169   10.9275 H   0  0  0  0  0
    5.2927    7.4169    9.8874 H   0  0  0  0  0
    3.6762    6.7193    9.6547 H   0  0  0  0  0
    4.3911    9.6738    9.2351 H   0  0  0  0  0
    2.7897    8.9691    9.0542 H   0  0  0  0  0
    3.6229    9.1867    6.8792 H   0  0  0  0  0
    3.7066    7.4590    7.2161 H   0  0  0  0  0
    6.1632    7.7480    7.7879 H   0  0  0  0  0
    6.0432    9.4446    7.3526 H   0  0  0  0  0
    5.5590    7.0959    5.4170 H   0  0  0  0  0
    7.1443    9.3278    3.6382 H   0  0  0  0  0
    5.8496   10.3476    3.1603 H   0  0  0  0  0
    7.9972    8.6668    6.0506 H   0  0  0  0  0
    9.9758    8.1568    4.6908 H   0  0  0  0  0
    9.6940    7.1937    6.9309 H   0  0  0  0  0
   11.1541    6.5829    6.1934 H   0  0  0  0  0
   11.3782    4.2030    5.5722 H   0  0  0  0  0
   10.5804    1.8969    5.9389 H   0  0  0  0  0
    8.3597    1.4883    6.9631 H   0  0  0  0  0
    6.9375    3.4014    7.6432 H   0  0  0  0  0
    7.7121    5.7088    7.2950 H   0  0  0  0  0
    9.9763    5.3871    3.5863 H   0  0  0  0  0
   11.7658    5.1921    1.9170 H   0  0  0  0  0
    9.5361    6.3248    0.1190 H   0  0  0  0  0
    9.3025    5.0670    1.3164 H   0  0  0  0  0
   10.2584    2.4409    0.5598 H   0  0  0  0  0
   11.3263    3.4952   -3.3370 H   0  0  0  0  0
   10.8097    5.6475   -2.0969 H   0  0  0  0  0
   11.8803    7.5640    0.0964 H   0  0  0  0  0
   15.4948    6.8581   -0.0875 H   0  0  0  0  0
   13.1357    7.5446   -1.9077 H   0  0  0  0  0
   13.9052    5.9536   -1.7954 H   0  0  0  0  0
   14.8250    7.3555   -2.3761 H   0  0  0  0  0
   13.9419    9.3876   -0.3907 H   0  0  0  0  0
   15.4293   11.2781   -0.3743 H   0  0  0  0  0
   15.2433   11.0098    2.6854 H   0  0  0  0  0
   14.7449   13.4593    0.9089 H   0  0  0  0  0
   16.0260   13.2822    2.1239 H   0  0  0  0  0
   14.3413   13.3531    2.6311 H   0  0  0  0  0
   13.0462   11.3918    0.5842 H   0  0  0  0  0
   12.8076   11.5863    2.3268 H   0  0  0  0  0
   13.2470   10.0147    1.6921 H   0  0  0  0  0
   17.7016   10.9735    1.5494 H   0  0  0  0  0
   19.6611   12.1198    1.1002 H   0  0  0  0  0
   20.1599   12.6268   -1.8932 H   0  0  0  0  0
   20.2662   11.0160   -1.1719 H   0  0  0  0  0
   21.3682   12.2894   -0.6434 H   0  0  0  0  0
   18.2554   14.2982    0.0630 H   0  0  0  0  0
   21.7754   13.9478    1.3340 H   0  0  0  0  0
   21.9995   16.1102   -0.8714 H   0  0  0  0  0
   21.8745   14.4049   -1.2204 H   0  0  0  0  0
   24.4743   15.4703    1.5944 H   0  0  0  0  0
   26.7513   15.3723    0.6738 H   0  0  0  0  0
   28.0583   14.7569   -1.7131 H   0  0  0  0  0
   27.5900   14.1855   -4.0874 H   0  0  0  0  0
   25.2623   13.9948   -4.8929 H   0  0  0  0  0
   23.3544   14.3608   -3.3536 H   0  0  0  0  0
   21.3239   16.8956    1.5811 H   0  0  0  0  0
   22.1430   18.0347    3.4120 H   0  0  0  0  0
   23.2545   16.1553    5.5856 H   0  0  0  0  0
   21.5814   16.6657    5.4747 H   0  0  0  0  0
   22.3192   19.0622    5.7754 H   0  0  0  0  0
   23.9850   18.5052    6.0180 H   0  0  0  0  0
   23.8570   16.3080    7.6851 H   0  0  0  0  0
   23.0566   16.7803    9.1499 H   0  0  0  0  0
   24.7335   16.6522    3.2486 H   0  0  0  0  0
   23.6770   19.9805    4.0930 H   0  0  0  0  0
   24.8717   22.0394    3.2630 H   0  0  0  0  0
   25.8634   21.0658    2.2077 H   0  0  0  0  0
   25.5718   22.5023    5.4951 H   0  0  0  0  0
   27.3167   22.3285    7.2158 H   0  0  0  0  0
   29.1668   19.1104    5.0479 H   0  0  0  0  0
   27.4665   19.3069    3.2897 H   0  0  0  0  0
   29.2397   21.2825    7.8218 H   0  0  0  0  0
   22.5448   19.6271    1.9323 H   0  0  0  0  0
   23.7337   20.4410    1.1878 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 84  1  0  0  0
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M  END

>  <Chemical Name>
Universal ligand

>  <PubChem CID>
44388192

>  <Formula>
C57H76N14O11

>  <Molecular Weight>
1133.322000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCCCC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CN=CN2)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)N

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)N

>  <InChI Std. ID>
InChI=1S/C57H76N14O11/c1-6-7-16-42(49(60)74)66-55(80)44(25-34-13-9-8-10-14-34)69-56(81)46(27-37-29-61-30-63-37)68-50(75)32(4)65-57(82)48(31(2)3)71-51(76)33(5)64-54(79)45(26-36-28-62-41-17-12-11-15-39(36)41)70-53(78)43(22-23-47(59)73)67-52(77)40(58)24-35-18-20-38(72)21-19-35/h8-15,17-21,28-33,40,42-46,48,62,72H,6-7,16,22-27,58H2,1-5H3,(H2,59,73)(H2,60,74)(H,61,63)(H,64,79)(H,65,82)(H,66,80)(H,67,77)(H,68,75)(H,69,81)(H,70,78)(H,71,76)/t32-,33-,40-,42-,43-,44-,45-,46-,48-/m0/s1

>  <InChI Key>
BXSSCSKCOFKPOK-ARGVQFGUSA-N

