Showing NP-Card for Trichokindin-IIa (NP0022682)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:52:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022682 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trichokindin-IIa | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trichokindin-IIa is found in Trichoderma harzianum. Based on a literature review very few articles have been published on 2-{[2-({2-[(2-{[1,3-dihydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-1-hydroxypropylidene)amino]-1-hydroxy-2-methylpropylidene}amino)-1-hydroxy-2-methylpropylidene]amino}-N-(1-{[1-({1-[(1-{[1-({1-[2-({1-[(1-{[1-({1-[(1-hydroxy-3-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-1-methylethyl)-C-hydroxycarbonimidoyl]-3-methylbutyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-1-methylpropyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-1-methylethyl)pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022682 (Trichokindin-IIa)
Mrv1652307042108103D
265265 0 0 0 0 999 V2000
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M END
3D MOL for NP0022682 (Trichokindin-IIa)
RDKit 3D
265265 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0022682 (Trichokindin-IIa)
Mrv1652307042108103D
265265 0 0 0 0 999 V2000
6.1946 -4.3765 2.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7826 -3.8560 2.1429 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3261 -3.8939 3.5690 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.0808 -3.1436 3.8558 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3162 -1.6712 3.4822 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4865 -1.2611 4.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8863 -3.6165 3.2246 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6880 -3.7801 3.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6070 -4.2401 3.4450 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.4718 -7.8658 0.9406 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.4084 3.2616 2.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3338 -2.8364 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8499 -1.4477 2.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6797 -1.1005 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8008 -3.4537 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3660 -1.7234 -3.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9639 -3.8242 -2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9143 -3.8562 -4.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1186 -5.1057 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9759 -4.3566 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3261 -5.9872 -2.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5157 -4.5116 -4.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7267 -6.2175 -2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8065 -5.8805 -4.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1049 -6.9895 -3.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3237 -0.2222 -4.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1556 -1.7512 -7.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1410 0.3083 -7.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9649 2.3681 -8.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3220 2.6774 -7.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4939 4.0140 -8.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2416 3.4002 -7.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5751 1.6566 -6.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1239 2.3367 -8.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6943 5.0839 -6.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 6.8868 -6.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6002 8.2377 -5.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 7.2673 -6.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3759 7.8559 -3.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6723 6.1353 -3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1605 5.7124 -5.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5360 7.0833 -6.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5466 7.3408 -4.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4304 7.1079 -2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8858 7.1083 -3.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0887 8.2541 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2513 6.7197 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2517 7.6154 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5529 5.0096 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3254 5.2928 -1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7614 5.2714 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9708 3.9540 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4596 2.1199 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0160 2.5949 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4338 3.4912 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8713 3.2214 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6578 1.5190 -3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9593 3.1410 -4.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8837 2.3391 -6.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6629 0.3599 -6.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8358 2.2170 -3.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8994 1.3898 -5.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9029 0.3932 -4.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5691 1.4303 -7.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3870 2.5998 -6.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7376 2.9763 -7.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6055 -0.3654 -5.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1909 -1.8771 -5.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1115 -3.4964 -4.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7356 -2.6619 -4.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3718 -2.5768 -2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3686 -2.2501 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1585 -3.7894 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5687 -2.9273 -3.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9026 -2.2433 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8771 -3.1722 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6016 -4.0851 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6758 -3.3827 -4.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8988 -2.4858 -3.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0261 -6.1531 -4.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5840 -4.6200 -5.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5584 -0.5830 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4715 0.2990 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9896 0.2141 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0655 1.7900 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2506 2.7936 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0986 1.4054 -2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 1.1795 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2919 3.1889 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5111 4.9125 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2390 4.6703 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3508 5.6079 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9167 4.2161 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8491 2.4988 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5747 3.0156 3.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4959 2.8569 4.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4361 5.4583 6.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 3.4417 6.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2691 2.4388 6.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 3.1893 7.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5445 5.7340 7.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 3.5301 7.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7410 4.7875 10.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4832 4.7268 9.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3383 6.5063 8.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0632 2.4609 10.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 -1.6417 9.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4624 -0.4598 8.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5815 0.0954 10.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8191 0.8361 11.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0130 -0.7392 11.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1323 0.7652 10.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5388 -0.9228 7.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2888 -4.1376 9.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5541 -4.0814 7.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1833 -2.8978 7.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
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13 14 1 0 0 0 0
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14 16 2 0 0 0 0
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44 45 1 0 0 0 0
45 46 2 0 0 0 0
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47 48 1 0 0 0 0
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47 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
53 51 1 6 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
53 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
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62 63 1 0 0 0 0
63 64 2 0 0 0 0
65 63 1 6 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
65 68 1 0 0 0 0
68 69 1 0 0 0 0
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72 73 1 0 0 0 0
73 74 1 0 0 0 0
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71 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
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82 83 1 0 0 0 0
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91 92 1 0 0 0 0
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97 98 1 0 0 0 0
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100 98 1 6 0 0 0
100101 1 0 0 0 0
100102 1 0 0 0 0
100103 1 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
111114 1 0 0 0 0
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115116 2 0 0 0 0
117115 1 6 0 0 0
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117119 1 0 0 0 0
117120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
121123 2 0 0 0 0
44 40 1 0 0 0 0
1124 1 0 0 0 0
1125 1 0 0 0 0
1126 1 0 0 0 0
2127 1 0 0 0 0
2128 1 0 0 0 0
3129 1 1 0 0 0
4130 1 0 0 0 0
4131 1 0 0 0 0
4132 1 0 0 0 0
5133 1 1 0 0 0
6134 1 0 0 0 0
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8137 1 0 0 0 0
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12140 1 0 0 0 0
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15143 1 0 0 0 0
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17145 1 0 0 0 0
21146 1 0 0 0 0
21147 1 0 0 0 0
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22149 1 0 0 0 0
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32160 1 6 0 0 0
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34163 1 1 0 0 0
35164 1 0 0 0 0
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40171 1 1 0 0 0
41172 1 0 0 0 0
41173 1 0 0 0 0
42174 1 0 0 0 0
42175 1 0 0 0 0
43176 1 0 0 0 0
43177 1 0 0 0 0
48178 1 0 0 0 0
48179 1 0 0 0 0
48180 1 0 0 0 0
49181 1 0 0 0 0
49182 1 0 0 0 0
49183 1 0 0 0 0
50184 1 0 0 0 0
54185 1 0 0 0 0
54186 1 0 0 0 0
54187 1 0 0 0 0
55188 1 0 0 0 0
55189 1 0 0 0 0
56190 1 0 0 0 0
56191 1 0 0 0 0
56192 1 0 0 0 0
57193 1 0 0 0 0
60194 1 6 0 0 0
61195 1 0 0 0 0
61196 1 0 0 0 0
61197 1 0 0 0 0
62198 1 0 0 0 0
66199 1 0 0 0 0
66200 1 0 0 0 0
66201 1 0 0 0 0
67202 1 0 0 0 0
67203 1 0 0 0 0
67204 1 0 0 0 0
68205 1 0 0 0 0
71206 1 1 0 0 0
72207 1 0 0 0 0
72208 1 0 0 0 0
73209 1 6 0 0 0
74210 1 0 0 0 0
74211 1 0 0 0 0
74212 1 0 0 0 0
75213 1 0 0 0 0
75214 1 0 0 0 0
75215 1 0 0 0 0
76216 1 0 0 0 0
80217 1 0 0 0 0
80218 1 0 0 0 0
80219 1 0 0 0 0
81220 1 0 0 0 0
81221 1 0 0 0 0
81222 1 0 0 0 0
82223 1 0 0 0 0
85224 1 1 0 0 0
86225 1 0 0 0 0
86226 1 0 0 0 0
87227 1 0 0 0 0
87228 1 0 0 0 0
89229 1 0 0 0 0
89230 1 0 0 0 0
91231 1 0 0 0 0
95232 1 0 0 0 0
95233 1 0 0 0 0
95234 1 0 0 0 0
96235 1 0 0 0 0
96236 1 0 0 0 0
96237 1 0 0 0 0
97238 1 0 0 0 0
101239 1 0 0 0 0
101240 1 0 0 0 0
101241 1 0 0 0 0
102242 1 0 0 0 0
102243 1 0 0 0 0
102244 1 0 0 0 0
103245 1 0 0 0 0
106246 1 6 0 0 0
107247 1 0 0 0 0
107248 1 0 0 0 0
107249 1 0 0 0 0
108250 1 0 0 0 0
111251 1 6 0 0 0
112252 1 0 0 0 0
112253 1 0 0 0 0
113254 1 0 0 0 0
114255 1 0 0 0 0
118256 1 0 0 0 0
118257 1 0 0 0 0
118258 1 0 0 0 0
119259 1 0 0 0 0
119260 1 0 0 0 0
119261 1 0 0 0 0
120262 1 0 0 0 0
122263 1 0 0 0 0
122264 1 0 0 0 0
122265 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022682
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@](C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C81H142N20O22/c1-28-43(7)51(39-102)87-58(109)47(32-34-54(82)105)88-67(118)76(17,18)99-70(121)79(23,24)96-61(112)49(37-41(3)4)86-63(114)53-31-30-36-101(53)72(123)80(25,26)100-71(122)81(27,29-2)97-57(108)45(9)85-64(115)74(13,14)95-62(113)50(38-42(5)6)90-66(117)75(15,16)94-60(111)48(33-35-55(83)106)89-68(119)77(19,20)98-69(120)78(21,22)93-56(107)44(8)84-59(110)52(40-103)91-65(116)73(11,12)92-46(10)104/h41-45,47-53,102-103H,28-40H2,1-27H3,(H2,82,105)(H2,83,106)(H,84,110)(H,85,115)(H,86,114)(H,87,109)(H,88,118)(H,89,119)(H,90,117)(H,91,116)(H,92,104)(H,93,107)(H,94,111)(H,95,113)(H,96,112)(H,97,108)(H,98,120)(H,99,121)(H,100,122)/t43-,44+,45+,47-,48-,49-,50-,51+,52+,53+,81+/m0/s1
> <INCHI_KEY>
JUDDZAOORQAMCR-UHFFFAOYSA-N
> <FORMULA>
C81H142N20O22
> <MOLECULAR_WEIGHT>
1748.145
> <EXACT_MASS>
1747.060756292
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
265
> <JCHEM_AVERAGE_POLARIZABILITY>
185.63713765979517
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-(1-{[(1S)-1-[(1-{[(1R)-1-{[(1R)-1-({1-[(2R)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}-1-methylethyl)-2-(2-{2-[(2R)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide
> <JCHEM_LOGP>
-5.037693662666661
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.69872804756647
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.329088104577286
> <JCHEM_POLAR_SURFACE_AREA>
641.6499999999999
> <JCHEM_REFRACTIVITY>
446.4750000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-(1-{[(1S)-1-[(1-{[(1R)-1-{[(1R)-1-({1-[(2R)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}-1-methylethyl)-2-(2-{2-[(2R)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022682 (Trichokindin-IIa)
RDKit 3D
265265 0 0 0 0 0 0 0 0999 V2000
6.1946 -4.3765 2.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7826 -3.8560 2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3261 -3.8939 3.5690 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3687 -5.3096 4.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0808 -3.1436 3.8558 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3162 -1.6712 3.4822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4865 -1.2611 4.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8863 -3.6165 3.2246 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6880 -3.7801 3.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7480 -3.4719 5.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022682 (Trichokindin-IIa)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 6.195 -4.377 2.064 0.00 0.00 C+0 HETATM 2 C UNK 0 4.783 -3.856 2.143 0.00 0.00 C+0 HETATM 3 C UNK 0 4.326 -3.894 3.569 0.00 0.00 C+0 HETATM 4 C UNK 0 4.369 -5.310 4.064 0.00 0.00 C+0 HETATM 5 C UNK 0 3.081 -3.144 3.856 0.00 0.00 C+0 HETATM 6 C UNK 0 3.316 -1.671 3.482 0.00 0.00 C+0 HETATM 7 O UNK 0 4.487 -1.261 4.095 0.00 0.00 O+0 HETATM 8 N UNK 0 1.886 -3.616 3.225 0.00 0.00 N+0 HETATM 9 C UNK 0 0.688 -3.780 3.952 0.00 0.00 C+0 HETATM 10 O UNK 0 0.748 -3.472 5.200 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.607 -4.240 3.445 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.489 -4.802 2.078 0.00 0.00 C+0 HETATM 13 C UNK 0 0.396 -6.051 2.199 0.00 0.00 C+0 HETATM 14 C UNK 0 0.625 -6.702 0.888 0.00 0.00 C+0 HETATM 15 N UNK 0 1.472 -7.866 0.941 0.00 0.00 N+0 HETATM 16 O UNK 0 0.162 -6.333 -0.182 0.00 0.00 O+0 HETATM 17 N UNK 0 -1.679 -3.376 3.784 0.00 0.00 N+0 HETATM 18 C UNK 0 -3.038 -3.448 3.496 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.486 -4.392 2.809 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.024 -2.428 3.970 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.810 -2.947 5.170 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.184 -1.276 4.546 0.00 0.00 C+0 HETATM 23 N UNK 0 -4.886 -1.933 2.967 0.00 0.00 N+0 HETATM 24 C UNK 0 -5.801 -2.540 2.105 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.011 -3.753 2.118 0.00 0.00 O+0 HETATM 26 C UNK 0 -6.581 -1.723 1.089 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.236 -0.296 1.068 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.011 -1.787 1.728 0.00 0.00 C+0 HETATM 29 N UNK 0 -6.629 -2.432 -0.170 0.00 0.00 N+0 HETATM 30 C UNK 0 -6.476 -1.830 -1.401 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.259 -0.550 -1.367 0.00 0.00 O+0 HETATM 32 C UNK 0 -6.492 -2.330 -2.782 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.854 -3.720 -3.050 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.097 -4.856 -2.531 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.640 -4.898 -2.981 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.719 -6.120 -3.213 0.00 0.00 C+0 HETATM 37 N UNK 0 -5.358 -1.799 -3.515 0.00 0.00 N+0 HETATM 38 C UNK 0 -5.315 -0.759 -4.457 0.00 0.00 C+0 HETATM 39 O UNK 0 -6.350 -0.150 -4.762 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.035 -0.421 -5.052 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.448 -1.627 -5.807 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.086 -1.431 -7.156 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.044 0.086 -7.294 0.00 0.00 C+0 HETATM 44 N UNK 0 -3.929 0.645 -5.970 0.00 0.00 N+0 HETATM 45 C UNK 0 -3.653 2.011 -5.696 0.00 0.00 C+0 HETATM 46 O UNK 0 -3.713 2.383 -4.496 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.298 3.024 -6.689 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.326 2.964 -7.818 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.968 2.560 -7.329 0.00 0.00 C+0 HETATM 50 N UNK 0 -3.138 4.363 -6.244 0.00 0.00 N+0 HETATM 51 C UNK 0 -2.359 4.895 -5.228 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.673 4.046 -4.540 0.00 0.00 O+0 HETATM 53 C UNK 0 -2.201 6.299 -4.833 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.892 7.228 -6.002 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.518 6.778 -4.232 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.675 6.718 -5.150 0.00 0.00 C+0 HETATM 57 N UNK 0 -1.158 6.524 -3.838 0.00 0.00 N+0 HETATM 58 C UNK 0 0.169 6.065 -3.869 0.00 0.00 C+0 HETATM 59 O UNK 0 0.543 5.339 -4.821 0.00 0.00 O+0 HETATM 60 C UNK 0 1.134 6.432 -2.796 0.00 0.00 C+0 HETATM 61 C UNK 0 0.531 7.323 -1.758 0.00 0.00 C+0 HETATM 62 N UNK 0 1.924 5.420 -2.230 0.00 0.00 N+0 HETATM 63 C UNK 0 3.133 4.859 -2.725 0.00 0.00 C+0 HETATM 64 O UNK 0 3.576 5.238 -3.817 0.00 0.00 O+0 HETATM 65 C UNK 0 3.835 3.827 -1.910 0.00 0.00 C+0 HETATM 66 C UNK 0 4.496 4.678 -0.778 0.00 0.00 C+0 HETATM 67 C UNK 0 2.857 2.943 -1.145 0.00 0.00 C+0 HETATM 68 N UNK 0 4.873 3.093 -2.527 0.00 0.00 N+0 HETATM 69 C UNK 0 4.756 2.189 -3.609 0.00 0.00 C+0 HETATM 70 O UNK 0 3.650 1.990 -4.139 0.00 0.00 O+0 HETATM 71 C UNK 0 6.008 1.452 -4.099 0.00 0.00 C+0 HETATM 72 C UNK 0 6.595 2.110 -5.254 0.00 0.00 C+0 HETATM 73 C UNK 0 7.844 1.422 -5.764 0.00 0.00 C+0 HETATM 74 C UNK 0 8.906 1.387 -4.687 0.00 0.00 C+0 HETATM 75 C UNK 0 8.394 2.148 -6.957 0.00 0.00 C+0 HETATM 76 N UNK 0 5.519 0.092 -4.280 0.00 0.00 N+0 HETATM 77 C UNK 0 4.902 -0.566 -3.149 0.00 0.00 C+0 HETATM 78 O UNK 0 4.783 0.145 -2.076 0.00 0.00 O+0 HETATM 79 C UNK 0 4.398 -1.919 -3.087 0.00 0.00 C+0 HETATM 80 C UNK 0 4.654 -2.524 -4.489 0.00 0.00 C+0 HETATM 81 C UNK 0 5.368 -2.702 -2.186 0.00 0.00 C+0 HETATM 82 N UNK 0 3.045 -2.139 -2.685 0.00 0.00 N+0 HETATM 83 C UNK 0 2.230 -1.594 -1.718 0.00 0.00 C+0 HETATM 84 O UNK 0 2.762 -0.660 -0.999 0.00 0.00 O+0 HETATM 85 C UNK 0 0.849 -1.976 -1.464 0.00 0.00 C+0 HETATM 86 C UNK 0 0.155 -3.062 -2.080 0.00 0.00 C+0 HETATM 87 C UNK 0 -0.129 -3.223 -3.505 0.00 0.00 C+0 HETATM 88 C UNK 0 -0.920 -4.536 -3.617 0.00 0.00 C+0 HETATM 89 N UNK 0 -1.206 -5.116 -4.874 0.00 0.00 N+0 HETATM 90 O UNK 0 -1.326 -5.120 -2.589 0.00 0.00 O+0 HETATM 91 N UNK 0 -0.005 -0.782 -1.378 0.00 0.00 N+0 HETATM 92 C UNK 0 -0.179 0.077 -0.318 0.00 0.00 C+0 HETATM 93 O UNK 0 0.406 -0.078 0.767 0.00 0.00 O+0 HETATM 94 C UNK 0 -1.099 1.261 -0.441 0.00 0.00 C+0 HETATM 95 C UNK 0 -2.513 0.846 -0.024 0.00 0.00 C+0 HETATM 96 C UNK 0 -1.071 1.709 -1.872 0.00 0.00 C+0 HETATM 97 N UNK 0 -0.645 2.317 0.408 0.00 0.00 N+0 HETATM 98 C UNK 0 -0.620 2.320 1.830 0.00 0.00 C+0 HETATM 99 O UNK 0 -1.063 1.330 2.479 0.00 0.00 O+0 HETATM 100 C UNK 0 -0.077 3.466 2.596 0.00 0.00 C+0 HETATM 101 C UNK 0 -0.235 4.766 1.860 0.00 0.00 C+0 HETATM 102 C UNK 0 1.408 3.262 2.878 0.00 0.00 C+0 HETATM 103 N UNK 0 -0.711 3.493 3.921 0.00 0.00 N+0 HETATM 104 C UNK 0 -0.260 4.398 4.903 0.00 0.00 C+0 HETATM 105 O UNK 0 0.743 5.156 4.538 0.00 0.00 O+0 HETATM 106 C UNK 0 -0.794 4.559 6.260 0.00 0.00 C+0 HETATM 107 C UNK 0 -1.538 3.327 6.681 0.00 0.00 C+0 HETATM 108 N UNK 0 0.350 4.782 7.190 0.00 0.00 N+0 HETATM 109 C UNK 0 1.133 3.687 7.580 0.00 0.00 C+0 HETATM 110 O UNK 0 0.790 2.537 7.113 0.00 0.00 O+0 HETATM 111 C UNK 0 2.316 3.652 8.459 0.00 0.00 C+0 HETATM 112 C UNK 0 2.488 4.800 9.363 0.00 0.00 C+0 HETATM 113 O UNK 0 2.490 6.016 8.714 0.00 0.00 O+0 HETATM 114 N UNK 0 2.320 2.382 9.200 0.00 0.00 N+0 HETATM 115 C UNK 0 2.637 1.145 8.634 0.00 0.00 C+0 HETATM 116 O UNK 0 2.962 0.951 7.431 0.00 0.00 O+0 HETATM 117 C UNK 0 2.598 -0.103 9.475 0.00 0.00 C+0 HETATM 118 C UNK 0 4.059 -0.586 9.610 0.00 0.00 C+0 HETATM 119 C UNK 0 2.081 0.181 10.849 0.00 0.00 C+0 HETATM 120 N UNK 0 1.912 -1.145 8.774 0.00 0.00 N+0 HETATM 121 C UNK 0 1.659 -2.447 9.232 0.00 0.00 C+0 HETATM 122 C UNK 0 0.905 -3.468 8.457 0.00 0.00 C+0 HETATM 123 O UNK 0 2.078 -2.792 10.361 0.00 0.00 O+0 HETATM 124 H UNK 0 6.276 -5.454 1.927 0.00 0.00 H+0 HETATM 125 H UNK 0 6.772 -3.897 1.227 0.00 0.00 H+0 HETATM 126 H UNK 0 6.687 -4.142 3.044 0.00 0.00 H+0 HETATM 127 H UNK 0 4.796 -2.823 1.725 0.00 0.00 H+0 HETATM 128 H UNK 0 4.085 -4.422 1.504 0.00 0.00 H+0 HETATM 129 H UNK 0 5.148 -3.355 4.150 0.00 0.00 H+0 HETATM 130 H UNK 0 3.818 -6.025 3.428 0.00 0.00 H+0 HETATM 131 H UNK 0 5.437 -5.630 4.032 0.00 0.00 H+0 HETATM 132 H UNK 0 4.079 -5.330 5.121 0.00 0.00 H+0 HETATM 133 H UNK 0 2.914 -3.120 4.963 0.00 0.00 H+0 HETATM 134 H UNK 0 2.497 -1.042 3.943 0.00 0.00 H+0 HETATM 135 H UNK 0 3.319 -1.624 2.396 0.00 0.00 H+0 HETATM 136 H UNK 0 4.378 -1.355 5.048 0.00 0.00 H+0 HETATM 137 H UNK 0 1.885 -3.804 2.198 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.816 -5.248 4.057 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.415 -5.150 1.615 0.00 0.00 H+0 HETATM 140 H UNK 0 0.037 -4.170 1.337 0.00 0.00 H+0 HETATM 141 H UNK 0 1.353 -5.869 2.679 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.163 -6.808 2.847 0.00 0.00 H+0 HETATM 143 H UNK 0 2.333 -7.905 1.554 0.00 0.00 H+0 HETATM 144 H UNK 0 1.276 -8.716 0.374 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.394 -2.521 4.385 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.566 -2.186 5.390 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.297 -3.899 4.974 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.088 -2.976 6.022 0.00 0.00 H+0 HETATM 149 H UNK 0 -2.728 -1.538 5.512 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.444 -0.932 3.825 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.859 -0.395 4.755 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.828 -0.855 2.832 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.331 0.161 2.116 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.296 0.013 0.631 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.060 0.276 0.540 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.334 -2.836 1.801 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.850 -1.448 2.769 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.680 -1.101 1.233 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.801 -3.454 -0.080 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.366 -1.723 -3.262 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.964 -3.824 -2.776 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.914 -3.856 -4.186 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.119 -5.106 -1.477 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.976 -4.357 -2.281 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.326 -5.987 -2.981 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.516 -4.512 -4.019 0.00 0.00 H+0 HETATM 167 H UNK 0 -7.727 -6.218 -2.755 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.806 -5.880 -4.279 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.105 -6.989 -3.019 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.428 -2.273 -3.294 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.324 -0.222 -4.210 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.350 -1.555 -5.884 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.759 -2.565 -5.323 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.550 -1.936 -7.957 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.156 -1.751 -7.049 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.992 0.362 -7.800 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.141 0.308 -7.866 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.965 2.368 -8.664 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.322 2.677 -7.424 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.494 4.014 -8.220 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.242 3.400 -7.309 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.575 1.657 -6.829 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.124 2.337 -8.390 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.694 5.084 -6.816 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.950 6.887 -6.531 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.600 8.238 -5.615 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.674 7.267 -6.748 0.00 0.00 H+0 HETATM 188 H UNK 0 -3.376 7.856 -3.895 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.672 6.135 -3.329 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.160 5.712 -5.207 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.536 7.083 -6.168 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.547 7.341 -4.716 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.430 7.108 -2.998 0.00 0.00 H+0 HETATM 194 H UNK 0 1.886 7.108 -3.373 0.00 0.00 H+0 HETATM 195 H UNK 0 0.089 8.254 -2.134 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.251 6.720 -1.196 0.00 0.00 H+0 HETATM 197 H UNK 0 1.252 7.615 -0.953 0.00 0.00 H+0 HETATM 198 H UNK 0 1.553 5.010 -1.294 0.00 0.00 H+0 HETATM 199 H UNK 0 5.325 5.293 -1.224 0.00 0.00 H+0 HETATM 200 H UNK 0 3.761 5.271 -0.238 0.00 0.00 H+0 HETATM 201 H UNK 0 4.971 3.954 -0.084 0.00 0.00 H+0 HETATM 202 H UNK 0 3.460 2.120 -0.698 0.00 0.00 H+0 HETATM 203 H UNK 0 2.016 2.595 -1.744 0.00 0.00 H+0 HETATM 204 H UNK 0 2.434 3.491 -0.260 0.00 0.00 H+0 HETATM 205 H UNK 0 5.871 3.221 -2.158 0.00 0.00 H+0 HETATM 206 H UNK 0 6.658 1.519 -3.177 0.00 0.00 H+0 HETATM 207 H UNK 0 6.959 3.141 -4.939 0.00 0.00 H+0 HETATM 208 H UNK 0 5.884 2.339 -6.081 0.00 0.00 H+0 HETATM 209 H UNK 0 7.663 0.360 -6.030 0.00 0.00 H+0 HETATM 210 H UNK 0 8.836 2.217 -3.991 0.00 0.00 H+0 HETATM 211 H UNK 0 9.899 1.390 -5.219 0.00 0.00 H+0 HETATM 212 H UNK 0 8.903 0.393 -4.160 0.00 0.00 H+0 HETATM 213 H UNK 0 8.569 1.430 -7.806 0.00 0.00 H+0 HETATM 214 H UNK 0 9.387 2.600 -6.756 0.00 0.00 H+0 HETATM 215 H UNK 0 7.738 2.976 -7.304 0.00 0.00 H+0 HETATM 216 H UNK 0 5.606 -0.365 -5.165 0.00 0.00 H+0 HETATM 217 H UNK 0 4.191 -1.877 -5.250 0.00 0.00 H+0 HETATM 218 H UNK 0 4.112 -3.496 -4.489 0.00 0.00 H+0 HETATM 219 H UNK 0 5.736 -2.662 -4.662 0.00 0.00 H+0 HETATM 220 H UNK 0 6.372 -2.577 -2.639 0.00 0.00 H+0 HETATM 221 H UNK 0 5.369 -2.250 -1.194 0.00 0.00 H+0 HETATM 222 H UNK 0 5.159 -3.789 -2.196 0.00 0.00 H+0 HETATM 223 H UNK 0 2.569 -2.927 -3.257 0.00 0.00 H+0 HETATM 224 H UNK 0 0.903 -2.243 -0.314 0.00 0.00 H+0 HETATM 225 H UNK 0 -0.877 -3.172 -1.563 0.00 0.00 H+0 HETATM 226 H UNK 0 0.602 -4.085 -1.750 0.00 0.00 H+0 HETATM 227 H UNK 0 0.676 -3.383 -4.227 0.00 0.00 H+0 HETATM 228 H UNK 0 -0.899 -2.486 -3.899 0.00 0.00 H+0 HETATM 229 H UNK 0 -1.026 -6.153 -4.992 0.00 0.00 H+0 HETATM 230 H UNK 0 -1.584 -4.620 -5.702 0.00 0.00 H+0 HETATM 231 H UNK 0 -0.558 -0.583 -2.276 0.00 0.00 H+0 HETATM 232 H UNK 0 -2.471 0.299 0.941 0.00 0.00 H+0 HETATM 233 H UNK 0 -2.990 0.214 -0.777 0.00 0.00 H+0 HETATM 234 H UNK 0 -3.066 1.790 0.148 0.00 0.00 H+0 HETATM 235 H UNK 0 -1.251 2.794 -1.987 0.00 0.00 H+0 HETATM 236 H UNK 0 -0.099 1.405 -2.308 0.00 0.00 H+0 HETATM 237 H UNK 0 -1.930 1.180 -2.382 0.00 0.00 H+0 HETATM 238 H UNK 0 -0.292 3.189 -0.054 0.00 0.00 H+0 HETATM 239 H UNK 0 0.511 4.912 1.061 0.00 0.00 H+0 HETATM 240 H UNK 0 -1.239 4.670 1.331 0.00 0.00 H+0 HETATM 241 H UNK 0 -0.351 5.608 2.556 0.00 0.00 H+0 HETATM 242 H UNK 0 1.917 4.216 2.700 0.00 0.00 H+0 HETATM 243 H UNK 0 1.849 2.499 2.226 0.00 0.00 H+0 HETATM 244 H UNK 0 1.575 3.016 3.952 0.00 0.00 H+0 HETATM 245 H UNK 0 -1.496 2.857 4.151 0.00 0.00 H+0 HETATM 246 H UNK 0 -1.436 5.458 6.331 0.00 0.00 H+0 HETATM 247 H UNK 0 -2.660 3.442 6.508 0.00 0.00 H+0 HETATM 248 H UNK 0 -1.269 2.439 6.117 0.00 0.00 H+0 HETATM 249 H UNK 0 -1.444 3.189 7.799 0.00 0.00 H+0 HETATM 250 H UNK 0 0.545 5.734 7.534 0.00 0.00 H+0 HETATM 251 H UNK 0 3.183 3.530 7.743 0.00 0.00 H+0 HETATM 252 H UNK 0 1.741 4.787 10.215 0.00 0.00 H+0 HETATM 253 H UNK 0 3.483 4.727 9.892 0.00 0.00 H+0 HETATM 254 H UNK 0 3.338 6.506 8.822 0.00 0.00 H+0 HETATM 255 H UNK 0 2.063 2.461 10.196 0.00 0.00 H+0 HETATM 256 H UNK 0 4.048 -1.642 9.867 0.00 0.00 H+0 HETATM 257 H UNK 0 4.462 -0.460 8.561 0.00 0.00 H+0 HETATM 258 H UNK 0 4.582 0.095 10.270 0.00 0.00 H+0 HETATM 259 H UNK 0 2.819 0.836 11.355 0.00 0.00 H+0 HETATM 260 H UNK 0 2.013 -0.739 11.424 0.00 0.00 H+0 HETATM 261 H UNK 0 1.132 0.765 10.821 0.00 0.00 H+0 HETATM 262 H UNK 0 1.539 -0.923 7.798 0.00 0.00 H+0 HETATM 263 H UNK 0 0.289 -4.138 9.113 0.00 0.00 H+0 HETATM 264 H UNK 0 1.554 -4.081 7.829 0.00 0.00 H+0 HETATM 265 H UNK 0 0.183 -2.898 7.820 0.00 0.00 H+0 CONECT 1 2 124 125 126 CONECT 2 1 3 127 128 CONECT 3 2 4 5 129 CONECT 4 3 130 131 132 CONECT 5 3 6 8 133 CONECT 6 5 7 134 135 CONECT 7 6 136 CONECT 8 5 9 137 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 17 138 CONECT 12 11 13 139 140 CONECT 13 12 14 141 142 CONECT 14 13 15 16 CONECT 15 14 143 144 CONECT 16 14 CONECT 17 11 18 145 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 23 CONECT 21 20 146 147 148 CONECT 22 20 149 150 151 CONECT 23 20 24 152 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 28 29 CONECT 27 26 153 154 155 CONECT 28 26 156 157 158 CONECT 29 26 30 159 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 37 160 CONECT 33 32 34 161 162 CONECT 34 33 35 36 163 CONECT 35 34 164 165 166 CONECT 36 34 167 168 169 CONECT 37 32 38 170 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 44 171 CONECT 41 40 42 172 173 CONECT 42 41 43 174 175 CONECT 43 42 44 176 177 CONECT 44 43 45 40 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 49 50 CONECT 48 47 178 179 180 CONECT 49 47 181 182 183 CONECT 50 47 51 184 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 55 57 CONECT 54 53 185 186 187 CONECT 55 53 56 188 189 CONECT 56 55 190 191 192 CONECT 57 53 58 193 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 62 194 CONECT 61 60 195 196 197 CONECT 62 60 63 198 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 67 68 CONECT 66 65 199 200 201 CONECT 67 65 202 203 204 CONECT 68 65 69 205 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 76 206 CONECT 72 71 73 207 208 CONECT 73 72 74 75 209 CONECT 74 73 210 211 212 CONECT 75 73 213 214 215 CONECT 76 71 77 216 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 81 82 CONECT 80 79 217 218 219 CONECT 81 79 220 221 222 CONECT 82 79 83 223 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 91 224 CONECT 86 85 87 225 226 CONECT 87 86 88 227 228 CONECT 88 87 89 90 CONECT 89 88 229 230 CONECT 90 88 CONECT 91 85 92 231 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 95 96 97 CONECT 95 94 232 233 234 CONECT 96 94 235 236 237 CONECT 97 94 98 238 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 101 102 103 CONECT 101 100 239 240 241 CONECT 102 100 242 243 244 CONECT 103 100 104 245 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 107 108 246 CONECT 107 106 247 248 249 CONECT 108 106 109 250 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 112 114 251 CONECT 112 111 113 252 253 CONECT 113 112 254 CONECT 114 111 115 255 CONECT 115 114 116 117 CONECT 116 115 CONECT 117 115 118 119 120 CONECT 118 117 256 257 258 CONECT 119 117 259 260 261 CONECT 120 117 121 262 CONECT 121 120 122 123 CONECT 122 121 263 264 265 CONECT 123 121 CONECT 124 1 CONECT 125 1 CONECT 126 1 CONECT 127 2 CONECT 128 2 CONECT 129 3 CONECT 130 4 CONECT 131 4 CONECT 132 4 CONECT 133 5 CONECT 134 6 CONECT 135 6 CONECT 136 7 CONECT 137 8 CONECT 138 11 CONECT 139 12 CONECT 140 12 CONECT 141 13 CONECT 142 13 CONECT 143 15 CONECT 144 15 CONECT 145 17 CONECT 146 21 CONECT 147 21 CONECT 148 21 CONECT 149 22 CONECT 150 22 CONECT 151 22 CONECT 152 23 CONECT 153 27 CONECT 154 27 CONECT 155 27 CONECT 156 28 CONECT 157 28 CONECT 158 28 CONECT 159 29 CONECT 160 32 CONECT 161 33 CONECT 162 33 CONECT 163 34 CONECT 164 35 CONECT 165 35 CONECT 166 35 CONECT 167 36 CONECT 168 36 CONECT 169 36 CONECT 170 37 CONECT 171 40 CONECT 172 41 CONECT 173 41 CONECT 174 42 CONECT 175 42 CONECT 176 43 CONECT 177 43 CONECT 178 48 CONECT 179 48 CONECT 180 48 CONECT 181 49 CONECT 182 49 CONECT 183 49 CONECT 184 50 CONECT 185 54 CONECT 186 54 CONECT 187 54 CONECT 188 55 CONECT 189 55 CONECT 190 56 CONECT 191 56 CONECT 192 56 CONECT 193 57 CONECT 194 60 CONECT 195 61 CONECT 196 61 CONECT 197 61 CONECT 198 62 CONECT 199 66 CONECT 200 66 CONECT 201 66 CONECT 202 67 CONECT 203 67 CONECT 204 67 CONECT 205 68 CONECT 206 71 CONECT 207 72 CONECT 208 72 CONECT 209 73 CONECT 210 74 CONECT 211 74 CONECT 212 74 CONECT 213 75 CONECT 214 75 CONECT 215 75 CONECT 216 76 CONECT 217 80 CONECT 218 80 CONECT 219 80 CONECT 220 81 CONECT 221 81 CONECT 222 81 CONECT 223 82 CONECT 224 85 CONECT 225 86 CONECT 226 86 CONECT 227 87 CONECT 228 87 CONECT 229 89 CONECT 230 89 CONECT 231 91 CONECT 232 95 CONECT 233 95 CONECT 234 95 CONECT 235 96 CONECT 236 96 CONECT 237 96 CONECT 238 97 CONECT 239 101 CONECT 240 101 CONECT 241 101 CONECT 242 102 CONECT 243 102 CONECT 244 102 CONECT 245 103 CONECT 246 106 CONECT 247 107 CONECT 248 107 CONECT 249 107 CONECT 250 108 CONECT 251 111 CONECT 252 112 CONECT 253 112 CONECT 254 113 CONECT 255 114 CONECT 256 118 CONECT 257 118 CONECT 258 118 CONECT 259 119 CONECT 260 119 CONECT 261 119 CONECT 262 120 CONECT 263 122 CONECT 264 122 CONECT 265 122 MASTER 0 0 0 0 0 0 0 0 265 0 530 0 END SMILES for NP0022682 (Trichokindin-IIa)[H]OC([H])([H])[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@](C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0022682 (Trichokindin-IIa)InChI=1S/C81H142N20O22/c1-28-43(7)51(39-102)87-58(109)47(32-34-54(82)105)88-67(118)76(17,18)99-70(121)79(23,24)96-61(112)49(37-41(3)4)86-63(114)53-31-30-36-101(53)72(123)80(25,26)100-71(122)81(27,29-2)97-57(108)45(9)85-64(115)74(13,14)95-62(113)50(38-42(5)6)90-66(117)75(15,16)94-60(111)48(33-35-55(83)106)89-68(119)77(19,20)98-69(120)78(21,22)93-56(107)44(8)84-59(110)52(40-103)91-65(116)73(11,12)92-46(10)104/h41-45,47-53,102-103H,28-40H2,1-27H3,(H2,82,105)(H2,83,106)(H,84,110)(H,85,115)(H,86,114)(H,87,109)(H,88,118)(H,89,119)(H,90,117)(H,91,116)(H,92,104)(H,93,107)(H,94,111)(H,95,113)(H,96,112)(H,97,108)(H,98,120)(H,99,121)(H,100,122)/t43-,44+,45+,47-,48-,49-,50-,51+,52+,53+,81+/m0/s1 3D Structure for NP0022682 (Trichokindin-IIa) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C81H142N20O22 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1748.1450 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1747.06076 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-(1-{[(1S)-1-[(1-{[(1R)-1-{[(1R)-1-({1-[(2R)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}-1-methylethyl)-2-(2-{2-[(2R)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-(1-{[(1S)-1-[(1-{[(1R)-1-{[(1R)-1-({1-[(2R)-2-{[(1S)-1-({1-[(1-{[(1S)-3-carbamoyl-1-{[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}carbamoyl)-3-methylbutyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-1-methylpropyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}-1-methylethyl)-2-(2-{2-[(2R)-2-[(2R)-2-(2-acetamido-2-methylpropanamido)-3-hydroxypropanamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(CC)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(C)(C)NC(C)=O | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C81H142N20O22/c1-28-43(7)51(39-102)87-58(109)47(32-34-54(82)105)88-67(118)76(17,18)99-70(121)79(23,24)96-61(112)49(37-41(3)4)86-63(114)53-31-30-36-101(53)72(123)80(25,26)100-71(122)81(27,29-2)97-57(108)45(9)85-64(115)74(13,14)95-62(113)50(38-42(5)6)90-66(117)75(15,16)94-60(111)48(33-35-55(83)106)89-68(119)77(19,20)98-69(120)78(21,22)93-56(107)44(8)84-59(110)52(40-103)91-65(116)73(11,12)92-46(10)104/h41-45,47-53,102-103H,28-40H2,1-27H3,(H2,82,105)(H2,83,106)(H,84,110)(H,85,115)(H,86,114)(H,87,109)(H,88,118)(H,89,119)(H,90,117)(H,91,116)(H,92,104)(H,93,107)(H,94,111)(H,95,113)(H,96,112)(H,97,108)(H,98,120)(H,99,121)(H,100,122) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JUDDZAOORQAMCR-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA011167 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444190 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586193 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
