
 Ac-YR[CEHdFRWC]-NH2

173178  0  0  0  0  0  0  0  0999 V2000
    7.4454    5.8262    5.3147 C   0  0  0  0  0
    7.7534    5.5145    3.8801 C   0  0  0  0  0
    8.1240    4.3888    3.5420 O   0  0  0  0  0
    7.5947    6.4512    2.9112 N   0  0  0  0  0
    7.1963    7.8707    2.9475 C   0  0  0  0  0
    5.9008    8.1337    3.7371 C   0  0  0  0  0
    5.3203    9.5064    3.4760 C   0  0  0  0  0
    4.4399    9.7197    2.4069 C   0  0  0  0  0
    3.9297   10.9953    2.1577 C   0  0  0  0  0
    4.3049   12.0595    2.9685 C   0  0  0  0  0
    5.1799   11.8701    4.0321 C   0  0  0  0  0
    5.6832   10.5932    4.2862 C   0  0  0  0  0
    3.7910   13.2911    2.6871 O   0  0  0  0  0
    8.3684    8.7410    3.4476 C   0  0  0  0  0
    8.5670    8.9258    4.6542 O   0  0  0  0  0
    9.3024    9.2664    2.6057 N   0  0  0  0  0
    9.4883    9.2323    1.1489 C   0  0  0  0  0
    9.5248    7.8122    0.5652 C   0  0  0  0  0
   10.2913    7.7910   -0.7572 C   0  0  0  0  0
   10.4159    6.3897   -1.3464 C   0  0  0  0  0
   11.2358    6.4583   -2.5516 N   0  0  0  0  0
   12.5090    6.4084   -2.4659 C   0  0  0  0  0
   13.3121    6.2768   -1.3867 N   0  0  0  0  0
   13.2590    6.5271   -3.5822 N   0  0  0  0  0
    8.4573   10.1263    0.4305 C   0  0  0  0  0
    7.2795    9.7797    0.3159 O   0  0  0  0  0
    8.8012   11.3465   -0.0592 N   0  0  0  0  0
   10.0396   12.1355    0.0263 C   0  0  0  0  0
   10.6159   12.4463   -1.3655 C   0  0  0  0  0
   11.3020   10.9912   -2.2326 S   0  0  0  0  0
   13.3272   11.2060   -1.9744 S   0  0  0  0  0
   13.6504   10.3544   -0.3820 C   0  0  0  0  0
   14.8567   10.9838    0.3300 C   0  0  0  0  0
   14.8363   10.7830    1.7824 N   0  0  0  0  0
   13.9002   11.3862    2.5991 C   0  0  0  0  0
   12.8954   11.9464    2.1587 O   0  0  0  0  0
   14.3228   11.4419    4.0800 C   0  0  0  0  0
   15.0466   12.7063    4.1985 N   0  0  0  0  0
   16.3957   12.8221    3.9685 C   0  0  0  0  0
   17.0831   11.8381    3.6950 O   0  0  0  0  0
   16.9269   14.2882    3.8617 C   0  0  0  0  0
   16.2191   15.2918    4.6836 N   0  0  0  0  0
   14.9956   15.7881    4.2906 C   0  0  0  0  0
   14.2257   15.1305    3.5877 O   0  0  0  0  0
   14.5984   17.1560    4.8705 C   0  0  0  0  0
   13.6272   17.7135    3.9318 N   0  0  0  0  0
   14.0700   18.3061    2.7645 C   0  0  0  0  0
   15.2252   18.6992    2.6175 O   0  0  0  0  0
   12.9589   18.6052    1.7380 C   0  0  0  0  0
   11.8095   17.6967    1.9050 N   0  0  0  0  0
   11.8540   16.3963    1.4320 C   0  0  0  0  0
   12.8591   15.9153    0.9148 O   0  0  0  0  0
   10.5278   15.6118    1.5763 C   0  0  0  0  0
   10.7169   14.2350    1.1322 N   0  0  0  0  0
    9.6660   13.4967    0.6404 C   0  0  0  0  0
    8.5199   13.9434    0.5979 O   0  0  0  0  0
    9.9638   15.6569    3.0077 C   0  0  0  0  0
    8.5356   16.2039    3.0208 C   0  0  0  0  0
    8.1205   16.6268    4.3975 C   0  0  0  0  0
    7.2692   16.1033    5.0944 O   0  0  0  0  0
    8.7825   17.7228    4.8208 O   0  0  0  0  0
   12.5550   20.0770    1.9334 C   0  0  0  0  0
   11.7149   20.5890    0.8129 C   0  0  0  0  0
   10.3536   20.7455    0.6683 C   0  0  0  0  0
   10.0503   21.2605   -0.5629 N   0  0  0  0  0
   11.2048   21.4452   -1.1598 C   0  0  0  0  0
   12.2453   21.0568   -0.3659 N   0  0  0  0  0
   14.0075   16.9420    6.2682 C   0  0  0  0  0
   13.5825   18.2275    6.9347 C   0  0  0  0  0
   12.2500   18.6575    6.8608 C   0  0  0  0  0
   11.8592   19.8540    7.4622 C   0  0  0  0  0
   12.7949   20.6308    8.1420 C   0  0  0  0  0
   14.1225   20.2138    8.2188 C   0  0  0  0  0
   14.5169   19.0185    7.6160 C   0  0  0  0  0
   18.4399   14.3131    4.1598 C   0  0  0  0  0
   19.0871   15.6650    3.8375 C   0  0  0  0  0
   20.5947   15.6494    4.0863 C   0  0  0  0  0
   21.1215   16.9948    3.8947 N   0  0  0  0  0
   21.1814   17.8142    4.8698 C   0  0  0  0  0
   21.6395   19.0694    4.6649 N   0  0  0  0  0
   20.8299   17.6659    6.1688 N   0  0  0  0  0
   13.0917   11.4175    4.9967 C   0  0  0  0  0
   13.4314   11.0196    6.4060 C   0  0  0  0  0
   13.1822    9.7846    6.9748 C   0  0  0  0  0
   13.6600    9.7941    8.2578 N   0  0  0  0  0
   14.2222   11.0143    8.5473 C   0  0  0  0  0
   14.8429   11.4643    9.7198 C   0  0  0  0  0
   15.3294   12.7743    9.7366 C   0  0  0  0  0
   15.1901   13.6027    8.6274 C   0  0  0  0  0
   14.5630   13.1359    7.4664 C   0  0  0  0  0
   14.0760   11.8133    7.4127 C   0  0  0  0  0
   16.1771   10.3788   -0.1890 C   0  0  0  0  0
   16.9186    9.6851    0.5042 O   0  0  0  0  0
   16.5147   10.6533   -1.4805 N   0  0  0  0  0
    7.9303    5.0802    5.9526 H   0  0  0  0  0
    6.3662    5.7719    5.4777 H   0  0  0  0  0
    7.8289    6.8005    5.6105 H   0  0  0  0  0
    7.8124    6.0723    1.9984 H   0  0  0  0  0
    6.9943    8.1150    1.9061 H   0  0  0  0  0
    6.0534    8.0319    4.8165 H   0  0  0  0  0
    5.1479    7.3785    3.4740 H   0  0  0  0  0
    4.1525    8.8997    1.7528 H   0  0  0  0  0
    3.2510   11.1591    1.3259 H   0  0  0  0  0
    5.4814   12.6957    4.6690 H   0  0  0  0  0
    6.3696   10.4526    5.1196 H   0  0  0  0  0
    4.1971   13.9332    3.2926 H   0  0  0  0  0
    9.9810    9.8105    3.1245 H   0  0  0  0  0
   10.4844    9.6587    1.0111 H   0  0  0  0  0
    8.5159    7.4284    0.3864 H   0  0  0  0  0
   10.0177    7.1333    1.2717 H   0  0  0  0  0
   11.2918    8.2090   -0.5967 H   0  0  0  0  0
    9.7865    8.4362   -1.4853 H   0  0  0  0  0
    9.4223    6.0221   -1.6277 H   0  0  0  0  0
   10.8076    5.6751   -0.6147 H   0  0  0  0  0
   14.1323    5.7176   -1.5956 H   0  0  0  0  0
   12.8457    5.9191   -0.5634 H   0  0  0  0  0
   14.0108    7.1955   -3.4707 H   0  0  0  0  0
   12.6628    6.7934   -4.3612 H   0  0  0  0  0
    7.9852   11.8600   -0.3865 H   0  0  0  0  0
   10.7640   11.6488    0.6784 H   0  0  0  0  0
   11.3812   13.2290   -1.3176 H   0  0  0  0  0
    9.8200   12.8421   -2.0086 H   0  0  0  0  0
   13.8252    9.2931   -0.5890 H   0  0  0  0  0
   12.7529   10.4220    0.2350 H   0  0  0  0  0
   14.8928   12.0706    0.1819 H   0  0  0  0  0
   15.7465   10.5693    2.2017 H   0  0  0  0  0
   14.9933   10.6028    4.3010 H   0  0  0  0  0
   14.5025   13.5420    3.9827 H   0  0  0  0  0
   16.7699   14.5746    2.8126 H   0  0  0  0  0
   16.8056   15.9247    5.2118 H   0  0  0  0  0
   15.4814   17.8045    4.9062 H   0  0  0  0  0
   12.7700   17.1860    3.8156 H   0  0  0  0  0
   13.3805   18.4348    0.7396 H   0  0  0  0  0
   10.8971   18.1264    2.0073 H   0  0  0  0  0
    9.8340   16.0846    0.8687 H   0  0  0  0  0
   11.6498   13.8301    1.2241 H   0  0  0  0  0
   10.5997   16.2630    3.6628 H   0  0  0  0  0
    9.9584   14.6568    3.4613 H   0  0  0  0  0
    7.8292   15.4453    2.6675 H   0  0  0  0  0
    8.4259   17.0749    2.3640 H   0  0  0  0  0
    8.3729   17.9126    5.6933 H   0  0  0  0  0
   12.0080   20.1945    2.8785 H   0  0  0  0  0
   13.4489   20.7088    2.0186 H   0  0  0  0  0
    9.5722   20.5169    1.3818 H   0  0  0  0  0
   11.3499   21.8538   -2.1513 H   0  0  0  0  0
   13.2258   21.1147   -0.6092 H   0  0  0  0  0
   14.7408   16.4400    6.9124 H   0  0  0  0  0
   13.1495   16.2573    6.2194 H   0  0  0  0  0
   11.5080   18.0640    6.3320 H   0  0  0  0  0
   10.8250   20.1819    7.4017 H   0  0  0  0  0
   12.4899   21.5621    8.6123 H   0  0  0  0  0
   14.8512   20.8215    8.7491 H   0  0  0  0  0
   15.5577   18.7116    7.6854 H   0  0  0  0  0
   18.9475   13.5362    3.5745 H   0  0  0  0  0
   18.6078   14.0697    5.2171 H   0  0  0  0  0
   18.6358   16.4566    4.4453 H   0  0  0  0  0
   18.8942   15.9299    2.7905 H   0  0  0  0  0
   21.0785   14.9850    3.3614 H   0  0  0  0  0
   20.8340   15.2413    5.0741 H   0  0  0  0  0
   21.7602   19.2268    3.6685 H   0  0  0  0  0
   21.0293   19.7746    5.0600 H   0  0  0  0  0
   20.7540   16.7043    6.4695 H   0  0  0  0  0
   21.4525   18.1798    6.7832 H   0  0  0  0  0
   12.3561   10.7026    4.6041 H   0  0  0  0  0
   12.5915   12.3949    5.0077 H   0  0  0  0  0
   12.7075    8.8982    6.5758 H   0  0  0  0  0
   13.6133    9.0175    8.9025 H   0  0  0  0  0
   14.9490   10.8217   10.5877 H   0  0  0  0  0
   15.8206   13.1499   10.6313 H   0  0  0  0  0
   15.5719   14.6190    8.6635 H   0  0  0  0  0
   14.4581   13.7885    6.6086 H   0  0  0  0  0
   15.9278   11.1904   -2.1071 H   0  0  0  0  0
   17.3801   10.2672   -1.8363 H   0  0  0  0  0
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 94173  1  0  0  0
M  END

>  <Chemical Name>
Ac-YR[CEHdFRWC]-NH2

>  <PubChem CID>
44400370

>  <Formula>
C60H79N19O13S2

>  <Molecular Weight>
1338.532000

>  <IUPAC Name>
3-[(4S,7R,10S,13S,16S,19R,22S)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid

>  <XlogP>
-2.0

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCN=C(N)N)C(=O)NC2CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N

>  <Isomeric SMILES>
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC2=O)CCC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N

>  <InChI Std. ID>
InChI=1S/C60H79N19O13S2/c1-32(80)71-43(24-34-15-17-37(81)18-16-34)54(88)72-41(14-8-22-68-60(64)65)52(86)79-48-30-94-93-29-47(50(61)84)78-56(90)45(25-35-27-69-39-12-6-5-11-38(35)39)76-51(85)40(13-7-21-67-59(62)63)73-55(89)44(23-33-9-3-2-4-10-33)75-57(91)46(26-36-28-66-31-70-36)77-53(87)42(74-58(48)92)19-20-49(82)83/h2-6,9-12,15-18,27-28,31,40-48,69,81H,7-8,13-14,19-26,29-30H2,1H3,(H2,61,84)(H,66,70)(H,71,80)(H,72,88)(H,73,89)(H,74,92)(H,75,91)(H,76,85)(H,77,87)(H,78,90)(H,79,86)(H,82,83)(H4,62,63,67)(H4,64,65,68)/t40-,41-,42+,43-,44-,45+,46-,47+,48+/m0/s1

>  <InChI Key>
FEKXKTLLBDRSQH-XVRHLUALSA-N

