
 d[Leu4]AVP

140143  0  0  0  0  0  0  0  0999 V2000
    4.5799    4.8795   -2.7642 C   0  0  0  0  0
    6.0524    4.8375   -2.3460 C   0  0  0  0  0
    6.9115    5.4475   -3.4558 C   0  0  0  0  0
    6.2424    5.5504   -0.9860 C   0  0  0  0  0
    7.5124    5.1103   -0.2478 C   0  0  0  0  0
    7.4832    5.5395    1.2346 C   0  0  0  0  0
    7.2009    6.6745    1.6111 O   0  0  0  0  0
    7.9291    4.5461    2.0900 N   0  0  0  0  0
    8.2583    4.7992    3.5034 C   0  0  0  0  0
    6.9635    5.0012    4.3422 C   0  0  0  0  0
    6.6079    4.2242    5.2288 O   0  0  0  0  0
    6.2848    6.1630    4.0735 N   0  0  0  0  0
    5.0226    6.5349    4.7215 C   0  0  0  0  0
    4.9361    8.0499    4.9389 C   0  0  0  0  0
    6.1880    8.6297    6.1559 S   0  0  0  0  0
    7.2692   10.0196    5.0915 S   0  0  0  0  0
    8.5351    8.9994    4.2580 C   0  0  0  0  0
    9.2236    9.8375    3.1927 C   0  0  0  0  0
   10.2961    9.0508    2.4677 C   0  0  0  0  0
   10.7636    7.9912    2.8615 O   0  0  0  0  0
   10.7448    9.6954    1.3337 N   0  0  0  0  0
   11.7719    9.0913    0.4866 C   0  0  0  0  0
   11.0776    8.0723   -0.4370 C   0  0  0  0  0
   10.0971    8.3563   -1.1263 O   0  0  0  0  0
   11.6427    6.8152   -0.4360 N   0  0  0  0  0
   11.1243    5.7550   -1.2997 C   0  0  0  0  0
    9.9454    5.0695   -0.5844 C   0  0  0  0  0
   10.0684    4.1328    0.2054 O   0  0  0  0  0
    8.7239    5.6636   -0.8273 N   0  0  0  0  0
   12.2227    4.7369   -1.6380 C   0  0  0  0  0
   11.7857    3.7780   -2.7226 C   0  0  0  0  0
   11.8621    4.1496   -4.0715 C   0  0  0  0  0
   11.4022    3.2874   -5.0681 C   0  0  0  0  0
   10.8597    2.0499   -4.7266 C   0  0  0  0  0
   10.7817    1.6698   -3.3887 C   0  0  0  0  0
   11.2446    2.5282   -2.3912 C   0  0  0  0  0
   12.4544   10.1825   -0.3519 C   0  0  0  0  0
   13.6576    9.7097   -1.1306 C   0  0  0  0  0
   13.5319    9.3544   -2.4812 C   0  0  0  0  0
   14.6485    8.9423   -3.2092 C   0  0  0  0  0
   15.8909    8.8833   -2.5906 C   0  0  0  0  0
   16.0355    9.2216   -1.2494 C   0  0  0  0  0
   14.9174    9.6321   -0.5191 C   0  0  0  0  0
   16.9566    8.4891   -3.3440 O   0  0  0  0  0
    3.9208    6.1047    3.7297 C   0  0  0  0  0
    3.8132    6.6827    2.6407 O   0  0  0  0  0
    3.1755    4.9728    3.9925 N   0  0  0  0  0
    2.5335    4.2581    2.9124 C   0  0  0  0  0
    2.6975    2.8019    3.3078 C   0  0  0  0  0
    2.6784    2.8044    4.8366 C   0  0  0  0  0
    3.0920    4.2093    5.2438 C   0  0  0  0  0
    2.2562    5.0034    6.2769 C   0  0  0  0  0
    2.8271    5.9217    6.8943 O   0  0  0  0  0
    0.9320    4.9642    6.5236 N   0  0  0  0  0
   -0.2592    4.1599    6.1976 C   0  0  0  0  0
   -0.5714    4.0012    4.7082 C   0  0  0  0  0
   -2.0344    3.5946    4.4816 C   0  0  0  0  0
   -2.3490    3.4227    2.9973 C   0  0  0  0  0
   -3.7153    2.9343    2.8455 N   0  0  0  0  0
   -4.6811    3.7590    2.7171 C   0  0  0  0  0
   -5.9397    3.2959    2.5604 N   0  0  0  0  0
   -4.6845    5.1096    2.7096 N   0  0  0  0  0
   -0.2856    2.8428    7.0101 C   0  0  0  0  0
   -0.0864    1.7388    6.5017 O   0  0  0  0  0
   -0.4986    2.8810    8.3617 N   0  0  0  0  0
   -1.0535    3.9732    9.1417 C   0  0  0  0  0
   -2.5774    3.9575    9.0333 C   0  0  0  0  0
   -3.1860    4.4870    8.1086 O   0  0  0  0  0
   -3.2333    3.2205    9.9763 N   0  0  0  0  0
    9.0564    3.6129    4.0544 C   0  0  0  0  0
    9.8076    3.9929    5.3062 C   0  0  0  0  0
   11.0027    4.2650    5.3117 O   0  0  0  0  0
    9.0770    4.0103    6.4540 N   0  0  0  0  0
    3.9511    4.3798   -2.0195 H   0  0  0  0  0
    4.4320    4.3619   -3.7185 H   0  0  0  0  0
    4.2256    5.9093   -2.8761 H   0  0  0  0  0
    6.3289    3.7806   -2.2407 H   0  0  0  0  0
    6.7161    6.5196   -3.5646 H   0  0  0  0  0
    6.6986    4.9686   -4.4181 H   0  0  0  0  0
    7.9786    5.3113   -3.2637 H   0  0  0  0  0
    5.3840    5.3107   -0.3437 H   0  0  0  0  0
    6.2287    6.6392   -1.1225 H   0  0  0  0  0
    7.5782    4.0151   -0.2887 H   0  0  0  0  0
    8.5755    3.9135    1.6151 H   0  0  0  0  0
    8.8497    5.7212    3.5556 H   0  0  0  0  0
    6.4820    6.6120    3.1751 H   0  0  0  0  0
    4.9494    6.0161    5.6754 H   0  0  0  0  0
    5.0572    8.5916    3.9942 H   0  0  0  0  0
    3.9497    8.3125    5.3365 H   0  0  0  0  0
    8.0631    8.1371    3.7858 H   0  0  0  0  0
    9.2540    8.6392    5.0014 H   0  0  0  0  0
    9.7104   10.7118    3.6425 H   0  0  0  0  0
    8.4915   10.1888    2.4552 H   0  0  0  0  0
   10.0937   10.3263    0.8791 H   0  0  0  0  0
   12.5017    8.5834    1.1280 H   0  0  0  0  0
   12.1370    6.5327    0.4056 H   0  0  0  0  0
   10.7517    6.2154   -2.2239 H   0  0  0  0  0
    8.7401    6.6526   -1.0802 H   0  0  0  0  0
   13.1252    5.2622   -1.9787 H   0  0  0  0  0
   12.5317    4.1769   -0.7457 H   0  0  0  0  0
   12.2761    5.1149   -4.3550 H   0  0  0  0  0
   11.4641    3.5829   -6.1122 H   0  0  0  0  0
   10.4978    1.3812   -5.5031 H   0  0  0  0  0
   10.3568    0.7063   -3.1197 H   0  0  0  0  0
   11.1670    2.2194   -1.3500 H   0  0  0  0  0
   12.7733   11.0035    0.3055 H   0  0  0  0  0
   11.7336   10.6399   -1.0438 H   0  0  0  0  0
   12.5661    9.4067   -2.9804 H   0  0  0  0  0
   14.5514    8.6782   -4.2584 H   0  0  0  0  0
   17.0035    9.1794   -0.7598 H   0  0  0  0  0
   15.0400    9.9064    0.5269 H   0  0  0  0  0
   17.7568    8.5304   -2.7952 H   0  0  0  0  0
    2.9898    4.4725    1.9411 H   0  0  0  0  0
    1.4847    4.5609    2.8779 H   0  0  0  0  0
    1.9278    2.1583    2.8730 H   0  0  0  0  0
    3.6726    2.4366    2.9617 H   0  0  0  0  0
    1.7126    2.5133    5.2227 H   0  0  0  0  0
    3.3864    2.0603    5.2204 H   0  0  0  0  0
    4.0940    4.1298    5.6756 H   0  0  0  0  0
    0.7407    5.6810    7.2138 H   0  0  0  0  0
   -1.0794    4.7727    6.5893 H   0  0  0  0  0
    0.0595    3.2464    4.2407 H   0  0  0  0  0
   -0.3854    4.9519    4.1948 H   0  0  0  0  0
   -2.2486    2.6546    5.0046 H   0  0  0  0  0
   -2.6999    4.3507    4.9154 H   0  0  0  0  0
   -2.1689    4.3505    2.4421 H   0  0  0  0  0
   -1.6754    2.6748    2.5626 H   0  0  0  0  0
   -5.9153    2.2899    2.4225 H   0  0  0  0  0
   -6.4219    3.7486    1.7942 H   0  0  0  0  0
   -3.8415    5.5285    3.0795 H   0  0  0  0  0
   -5.5029    5.4879    3.1723 H   0  0  0  0  0
   -0.5458    1.9500    8.7585 H   0  0  0  0  0
   -0.7500    3.8292   10.1830 H   0  0  0  0  0
   -0.6799    4.9417    8.8040 H   0  0  0  0  0
   -2.7621    2.6217   10.6399 H   0  0  0  0  0
   -4.2353    3.1168    9.8690 H   0  0  0  0  0
    9.8056    3.2764    3.3261 H   0  0  0  0  0
    8.4197    2.7431    4.2576 H   0  0  0  0  0
    9.5288    4.3146    7.3056 H   0  0  0  0  0
    8.0624    3.9260    6.4462 H   0  0  0  0  0
  1  2  1  0  0  0
  1 74  1  0  0  0
  1 75  1  0  0  0
  1 76  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 77  1  0  0  0
  3 78  1  0  0  0
  3 79  1  0  0  0
  3 80  1  0  0  0
  4  5  1  0  0  0
  4 81  1  0  0  0
  4 82  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 83  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 84  1  0  0  0
  9 70  1  0  0  0
  9 10  1  0  0  0
  9 85  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
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 73140  1  0  0  0
M  END

>  <Chemical Name>
d[Leu4]AVP

>  <PubChem CID>
44419029

>  <Formula>
C47H67N13O11S2

>  <Molecular Weight>
1054.253000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
-1.5

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

>  <Isomeric SMILES>
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N

>  <InChI Std. ID>
InChI=1S/C47H67N13O11S2/c1-26(2)20-31-41(66)58-34(23-37(48)62)44(69)59-35(46(71)60-18-7-11-36(60)45(70)55-30(10-6-17-52-47(50)51)40(65)53-24-38(49)63)25-73-72-19-16-39(64)54-32(22-28-12-14-29(61)15-13-28)42(67)57-33(43(68)56-31)21-27-8-4-3-5-9-27/h3-5,8-9,12-15,26,30-36,61H,6-7,10-11,16-25H2,1-2H3,(H2,48,62)(H2,49,63)(H,53,65)(H,54,64)(H,55,70)(H,56,68)(H,57,67)(H,58,66)(H,59,69)(H4,50,51,52)/t30-,31-,32-,33-,34-,35-,36-/m0/s1

>  <InChI Key>
CYOLRNSRVHAZDY-QJCLFNHPSA-N

