
 NEUROTENSIN

240244  0  0  0  0  0  0  0  0999 V2000
   21.7802    1.6403   -8.6541 C   0  0  0  0  0
   20.9035    1.1302   -7.5179 C   0  0  0  0  0
   20.8983    2.0302   -6.2489 C   0  0  0  0  0
   20.3637    3.4223   -6.5975 C   0  0  0  0  0
   20.0825    1.3319   -5.1106 C   0  0  0  0  0
   20.8655    0.0926   -4.6197 C   0  0  0  0  0
   20.5473   -1.0223   -5.0579 O   0  0  0  0  0
   22.0075    0.1057   -3.8838 N   0  0  0  0  0
   22.6417    1.0102   -2.9110 C   0  0  0  0  0
   23.0352    2.4214   -3.3794 C   0  0  0  0  0
   23.7050    3.2899   -2.2834 C   0  0  0  0  0
   25.0394    2.7151   -1.8058 C   0  0  0  0  0
   23.9165    4.7201   -2.7892 C   0  0  0  0  0
   21.8151    1.0014   -1.6196 C   0  0  0  0  0
   20.7569    1.5983   -1.4930 O   0  0  0  0  0
   22.3138    0.2152   -0.6395 O   0  0  0  0  0
   19.6644    2.2037   -4.0161 N   0  0  0  0  0
   18.4410    2.5444   -3.5211 C   0  0  0  0  0
   18.4242    3.3616   -2.5952 O   0  0  0  0  0
   17.1095    2.0815   -4.1357 C   0  0  0  0  0
   16.9359    2.7492   -5.5095 C   0  0  0  0  0
   15.5790    3.3851   -5.7029 C   0  0  0  0  0
   15.2217    4.5131   -4.9452 C   0  0  0  0  0
   13.9974    5.1461   -5.1535 C   0  0  0  0  0
   13.1313    4.6609   -6.1232 C   0  0  0  0  0
   13.4620    3.5400   -6.8785 C   0  0  0  0  0
   14.6867    2.9010   -6.6671 C   0  0  0  0  0
   11.9586    5.3288   -6.3145 O   0  0  0  0  0
   16.9723    0.6241   -4.1797 N   0  0  0  0  0
   16.5252   -0.2430   -3.2331 C   0  0  0  0  0
   16.8338   -1.4295   -3.4012 O   0  0  0  0  0
   15.7623    0.1593   -1.9482 C   0  0  0  0  0
   16.7695    0.6078   -0.8803 C   0  0  0  0  0
   15.9849    1.5889   -0.0274 C   0  0  0  0  0
   15.0962    2.2870   -1.0406 C   0  0  0  0  0
   14.7687    1.2437   -2.0125 N   0  0  0  0  0
   13.4954    1.2508   -2.5503 C   0  0  0  0  0
   12.8131    2.2836   -2.5180 O   0  0  0  0  0
   12.7952   -0.0498   -3.0277 C   0  0  0  0  0
   13.5393   -0.9036   -4.0604 C   0  0  0  0  0
   12.5606   -1.8313   -4.7798 C   0  0  0  0  0
   13.1829   -2.7551   -5.8177 C   0  0  0  0  0
   12.1705   -3.7533   -6.1567 N   0  0  0  0  0
   11.3969   -3.5922   -7.1584 C   0  0  0  0  0
   11.3224   -2.5827   -8.0510 N   0  0  0  0  0
   10.4519   -4.5178   -7.4283 N   0  0  0  0  0
   12.4094   -0.8227   -1.8334 N   0  0  0  0  0
   11.2755   -0.6914   -1.0724 C   0  0  0  0  0
   11.4210   -0.7846    0.1503 O   0  0  0  0  0
    9.8746   -0.4495   -1.6952 C   0  0  0  0  0
    9.6752    0.9955   -2.1557 C   0  0  0  0  0
    8.2012    1.4085   -2.1223 C   0  0  0  0  0
    8.0337    2.8718   -2.5299 C   0  0  0  0  0
    6.6197    3.2331   -2.4954 N   0  0  0  0  0
    6.1187    3.7202   -1.4256 C   0  0  0  0  0
    6.6835    3.9596   -0.2217 N   0  0  0  0  0
    4.8196    4.0873   -1.3995 N   0  0  0  0  0
    9.6703   -1.4280   -2.7674 N   0  0  0  0  0
    8.8860   -2.5568   -2.5772 C   0  0  0  0  0
    7.9398   -2.5978   -1.7955 O   0  0  0  0  0
    9.3635   -3.7858   -3.3907 C   0  0  0  0  0
   10.6278   -4.3446   -2.7102 C   0  0  0  0  0
   10.0715   -5.4030   -1.7727 C   0  0  0  0  0
    9.0015   -6.0319   -2.6385 C   0  0  0  0  0
    8.4342   -4.9304   -3.4100 N   0  0  0  0  0
    7.6889   -5.2612   -4.5315 C   0  0  0  0  0
    7.8073   -6.3702   -5.0654 O   0  0  0  0  0
    6.5626   -4.2830   -4.9809 C   0  0  0  0  0
    7.1243   -3.0401   -5.6833 C   0  0  0  0  0
    6.0588   -2.1640   -6.3539 C   0  0  0  0  0
    6.6959   -0.9137   -6.9682 C   0  0  0  0  0
    5.6745   -0.0891   -7.7484 C   0  0  0  0  0
    6.3219    1.0883   -8.3191 N   0  0  0  0  0
    5.6935   -5.0350   -5.9105 N   0  0  0  0  0
    4.7128   -5.9513   -5.6895 C   0  0  0  0  0
    4.2594   -6.5471   -6.6755 O   0  0  0  0  0
    4.0535   -6.1800   -4.3187 C   0  0  0  0  0
    5.0132   -6.4838   -3.1735 C   0  0  0  0  0
    4.3726   -7.4534   -2.2131 C   0  0  0  0  0
    3.7661   -7.0987   -1.2119 O   0  0  0  0  0
    4.4382   -8.7642   -2.5788 N   0  0  0  0  0
    3.1459   -5.0668   -4.0407 N   0  0  0  0  0
    1.8097   -4.9763   -4.3133 C   0  0  0  0  0
    1.2800   -3.8654   -4.2199 O   0  0  0  0  0
    0.9791   -6.2428   -4.6759 C   0  0  0  0  0
    0.8399   -7.1485   -3.4435 C   0  0  0  0  0
    0.4459   -8.5766   -3.8036 C   0  0  0  0  0
    0.7353   -9.5152   -2.6667 C   0  0  0  0  0
    1.8004  -10.0756   -2.4578 O   0  0  0  0  0
   -0.3068   -9.6638   -1.8322 O   0  0  0  0  0
   -0.3511   -5.7833   -5.1040 N   0  0  0  0  0
   -0.8431   -5.6031   -6.3620 C   0  0  0  0  0
   -1.6300   -4.6696   -6.5393 O   0  0  0  0  0
   -0.4327   -6.4961   -7.5494 C   0  0  0  0  0
    0.9446   -6.0729   -8.0877 C   0  0  0  0  0
    0.9082   -5.8292   -9.5793 C   0  0  0  0  0
    0.4561   -4.5982  -10.0781 C   0  0  0  0  0
    0.4063   -4.3705  -11.4535 C   0  0  0  0  0
    0.8013   -5.3717  -12.3314 C   0  0  0  0  0
    1.2415   -6.6029  -11.8565 C   0  0  0  0  0
    1.2923   -6.8321  -10.4794 C   0  0  0  0  0
    0.7410   -5.1058  -13.6675 O   0  0  0  0  0
   -0.4720   -7.9149   -7.1779 N   0  0  0  0  0
   -1.5214   -8.7808   -7.1052 C   0  0  0  0  0
   -1.3480   -9.7894   -6.4113 O   0  0  0  0  0
   -2.8686   -8.5666   -7.8462 C   0  0  0  0  0
   -3.6450   -7.3568   -7.3061 C   0  0  0  0  0
   -5.1604   -7.3700   -7.5998 C   0  0  0  0  0
   -5.9020   -8.4602   -6.8252 C   0  0  0  0  0
   -5.7642   -6.0089   -7.2338 C   0  0  0  0  0
   -2.6123   -8.4780   -9.2886 N   0  0  0  0  0
   -2.5234   -9.5015  -10.1887 C   0  0  0  0  0
   -1.7470   -9.3528  -11.1392 O   0  0  0  0  0
   -3.2808  -10.8304  -10.0143 C   0  0  0  0  0
   -2.6403  -11.8040   -9.0377 C   0  0  0  0  0
   -3.7988  -12.4787   -8.3035 C   0  0  0  0  0
   -5.0151  -11.6893   -8.7011 C   0  0  0  0  0
   -6.1599  -11.8972   -8.3403 O   0  0  0  0  0
   -4.6325  -10.6812   -9.5507 N   0  0  0  0  0
   21.8046    0.9030   -9.4643 H   0  0  0  0  0
   22.8077    1.8021   -8.3152 H   0  0  0  0  0
   21.3967    2.5733   -9.0761 H   0  0  0  0  0
   21.2619    0.1273   -7.2621 H   0  0  0  0  0
   19.8784    1.0093   -7.8910 H   0  0  0  0  0
   21.9381    2.1494   -5.9263 H   0  0  0  0  0
   19.3840    3.3590   -7.0801 H   0  0  0  0  0
   21.0374    3.9380   -7.2895 H   0  0  0  0  0
   20.2809    4.0594   -5.7124 H   0  0  0  0  0
   19.1707    0.9495   -5.5718 H   0  0  0  0  0
   22.3010   -0.8614   -3.7856 H   0  0  0  0  0
   23.5875    0.5006   -2.6908 H   0  0  0  0  0
   22.1702    2.9715   -3.7500 H   0  0  0  0  0
   23.7162    2.3320   -4.2358 H   0  0  0  0  0
   23.0344    3.3550   -1.4178 H   0  0  0  0  0
   25.4810    3.3567   -1.0349 H   0  0  0  0  0
   25.7555    2.6380   -2.6304 H   0  0  0  0  0
   24.9169    1.7226   -1.3633 H   0  0  0  0  0
   24.5710    4.7410   -3.6666 H   0  0  0  0  0
   24.3727    5.3431   -2.0115 H   0  0  0  0  0
   22.9619    5.1817   -3.0629 H   0  0  0  0  0
   23.1305   -0.2732   -0.8538 H   0  0  0  0  0
   20.3606    2.5082   -3.3447 H   0  0  0  0  0
   16.3431    2.4487   -3.4594 H   0  0  0  0  0
   17.1337    2.0356   -6.3185 H   0  0  0  0  0
   17.6608    3.5620   -5.6377 H   0  0  0  0  0
   15.8985    4.9155   -4.1927 H   0  0  0  0  0
   13.7253    6.0192   -4.5668 H   0  0  0  0  0
   12.7898    3.1628   -7.6419 H   0  0  0  0  0
   14.9458    2.0371   -7.2742 H   0  0  0  0  0
   11.4622    4.8938   -7.0258 H   0  0  0  0  0
   17.4961    0.1217   -4.8855 H   0  0  0  0  0
   15.2368   -0.7322   -1.5913 H   0  0  0  0  0
   17.6401    1.1036   -1.3181 H   0  0  0  0  0
   17.1436   -0.2380   -0.2940 H   0  0  0  0  0
   15.3690    1.0383    0.6946 H   0  0  0  0  0
   16.6230    2.2828    0.5262 H   0  0  0  0  0
   14.2028    2.7059   -0.5665 H   0  0  0  0  0
   15.6299    3.0930   -1.5516 H   0  0  0  0  0
   11.8831    0.2968   -3.5165 H   0  0  0  0  0
   14.2856   -1.5332   -3.5722 H   0  0  0  0  0
   14.0441   -0.2636   -4.7922 H   0  0  0  0  0
   11.7646   -1.2433   -5.2531 H   0  0  0  0  0
   12.0880   -2.4644   -4.0264 H   0  0  0  0  0
   14.0456   -3.2773   -5.3892 H   0  0  0  0  0
   13.5531   -2.1967   -6.6838 H   0  0  0  0  0
   10.3797   -2.3931   -8.3706 H   0  0  0  0  0
   11.8104   -1.7355   -7.7984 H   0  0  0  0  0
   10.5995   -5.3496   -6.8612 H   0  0  0  0  0
   10.4273   -4.7715   -8.4094 H   0  0  0  0  0
   13.1812   -1.0095   -1.2029 H   0  0  0  0  0
    9.1643   -0.6723   -0.8886 H   0  0  0  0  0
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    7.7980    1.2575   -1.1135 H   0  0  0  0  0
    7.6175    0.7682   -2.7951 H   0  0  0  0  0
    8.3928    3.0100   -3.5565 H   0  0  0  0  0
    8.6486    3.5324   -1.9071 H   0  0  0  0  0
    7.5671    3.4898   -0.0728 H   0  0  0  0  0
    6.0452    3.7699    0.5427 H   0  0  0  0  0
    4.4360    4.0573   -2.3391 H   0  0  0  0  0
    4.6877    5.0031   -0.9884 H   0  0  0  0  0
   10.4237   -1.5021   -3.4305 H   0  0  0  0  0
    9.5886   -3.4702   -4.4145 H   0  0  0  0  0
   11.2223   -3.6051   -2.1685 H   0  0  0  0  0
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M  END

>  <Chemical Name>
NEUROTENSIN

>  <PubChem CID>
25077406

>  <Formula>
C78H121N21O20

>  <Molecular Weight>
1672.953000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-3.7

>  <Hydrogen Bond Donors>
21

>  <Hydrogen Bond Acceptors>
23

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5

>  <InChI Std. ID>
InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1

>  <InChI Key>
PCJGZPGTCUMMOT-ISULXFBGSA-N

