Showing NP-Card for Plipastatin A1 (NP0021208)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:29:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021208 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Plipastatin A1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Plipastatin A1 is found in Bacillus. Plipastatin A1 was first documented in 1986 (PMID: 3733534). Based on a literature review very few articles have been published on (4S)-4-{[(1R)-4-amino-1-{[(4S,7R,10S,13S,19S,22S,25R,28S)-4-[(2S)-butan-2-yl]-22-(2-carboxyethyl)-6,9,12,21,24,27-hexahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,18-dioxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0¹³,¹⁷]Tetratriaconta-1(32),5,8,11,20,23,26,30,33-nonaen-28-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-4-[(1,3-dihydroxyhexadecylidene)amino]butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021208 (Plipastatin A1)
Mrv1652307042107583D
214217 0 0 0 0 999 V2000
20.8327 4.1307 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7461 2.7269 1.5276 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3092 2.3377 1.6645 C 0 0 2 0 0 0 0 0 0 0 0 0
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19.8776 -0.0644 1.2817 C 0 0 1 0 0 0 0 0 0 0 0 0
19.2766 0.0069 -0.0922 C 0 0 2 0 0 0 0 0 0 0 0 0
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17.2815 -0.1954 -1.4945 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8200 -0.5221 -1.6080 C 0 0 2 0 0 0 0 0 0 0 0 0
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21139 1 0 0 0 0
22140 1 0 0 0 0
22141 1 0 0 0 0
25142 1 0 0 0 0
28143 1 0 0 0 0
29144 1 1 0 0 0
30145 1 0 0 0 0
30146 1 0 0 0 0
31147 1 0 0 0 0
31148 1 0 0 0 0
32149 1 0 0 0 0
32150 1 0 0 0 0
33151 1 0 0 0 0
33152 1 0 0 0 0
36153 1 0 0 0 0
37154 1 1 0 0 0
38155 1 0 0 0 0
38156 1 0 0 0 0
40157 1 0 0 0 0
41158 1 0 0 0 0
43159 1 0 0 0 0
44160 1 0 0 0 0
48161 1 6 0 0 0
49162 1 6 0 0 0
50163 1 0 0 0 0
50164 1 0 0 0 0
50165 1 0 0 0 0
51166 1 0 0 0 0
51167 1 0 0 0 0
52168 1 0 0 0 0
52169 1 0 0 0 0
52170 1 0 0 0 0
53171 1 0 0 0 0
56172 1 1 0 0 0
57173 1 0 0 0 0
57174 1 0 0 0 0
59175 1 0 0 0 0
60176 1 0 0 0 0
62177 1 0 0 0 0
63178 1 0 0 0 0
64179 1 0 0 0 0
65180 1 0 0 0 0
68181 1 1 0 0 0
69182 1 0 0 0 0
69183 1 0 0 0 0
70184 1 0 0 0 0
70185 1 0 0 0 0
72186 1 0 0 0 0
72187 1 0 0 0 0
74188 1 0 0 0 0
77189 1 6 0 0 0
78190 1 0 0 0 0
78191 1 0 0 0 0
79192 1 0 0 0 0
79193 1 0 0 0 0
80194 1 0 0 0 0
80195 1 0 0 0 0
84196 1 1 0 0 0
85197 1 0 0 0 0
85198 1 0 0 0 0
85199 1 0 0 0 0
86200 1 0 0 0 0
89201 1 6 0 0 0
90202 1 0 0 0 0
90203 1 0 0 0 0
91204 1 0 0 0 0
91205 1 0 0 0 0
94206 1 0 0 0 0
95207 1 0 0 0 0
98208 1 1 0 0 0
99209 1 1 0 0 0
100210 1 0 0 0 0
100211 1 0 0 0 0
100212 1 0 0 0 0
101213 1 0 0 0 0
102214 1 0 0 0 0
M END
3D MOL for NP0021208 (Plipastatin A1)
RDKit 3D
214217 0 0 0 0 0 0 0 0999 V2000
20.8327 4.1307 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7461 2.7269 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3092 2.3377 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1860 0.9238 2.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8776 -0.0644 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2766 0.0069 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8020 -0.3361 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2815 -0.1954 -1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8200 -0.5221 -1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4955 -1.9466 -1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0003 -2.2116 -1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1937 -1.3986 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6805 -1.6142 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1871 -1.1992 -1.8929 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4465 0.1612 -2.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7892 -1.5313 -2.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7369 -0.9790 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0179 -0.5295 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3707 -0.9245 -1.7942 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2822 -0.4074 -1.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2268 1.0691 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1559 1.7560 -2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0274 1.4872 -3.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1003 0.7186 -3.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9440 2.1399 -4.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0273 -1.2056 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1457 -2.3172 -1.6244 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8549 -0.7727 -0.4812 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5540 -1.2887 -0.2805 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7157 -1.6336 -1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 -2.6971 -2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2760 -4.0738 -1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2099 -4.3017 -0.8169 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7759 -0.3838 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 0.5490 1.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4370 -0.3862 0.9887 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0356 0.6852 1.9036 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5964 1.8126 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0651 2.0808 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 3.3617 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9112 3.6226 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8802 2.6728 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3874 1.4154 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0088 1.0977 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2563 2.9071 0.6467 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1954 3.5138 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4373 3.3756 2.6359 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1071 4.4884 0.7183 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7586 5.8799 1.2175 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9820 5.9020 2.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4260 6.4015 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1368 6.4727 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5154 4.2995 0.9988 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3397 3.2019 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5980 3.3856 0.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1334 1.8046 1.4892 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4513 1.6887 3.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8146 2.1280 3.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9026 1.3126 3.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1755 1.7824 3.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3815 3.1200 4.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6419 3.6431 4.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2840 3.9462 3.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0258 3.4981 3.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7975 0.8048 0.7173 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6206 0.3910 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1973 -0.8077 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8635 1.1707 -1.8356 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2364 1.5180 -2.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3012 0.5755 -2.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7291 -0.2983 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1737 -0.5595 -1.3996 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.0872 -0.8654 -0.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0033 0.8833 -2.9863 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9689 -0.0130 -3.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7678 0.4777 -3.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9525 -1.4014 -3.6191 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2974 -2.0485 -3.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8306 -3.4176 -4.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3642 -3.5323 -3.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2699 -2.4163 -2.9222 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6508 -2.5008 -1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1613 -3.3195 -0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4547 -1.8030 -1.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1831 -2.2415 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3545 -1.9711 0.3126 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8308 -3.0376 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5515 -3.9088 1.6473 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3536 -3.3650 1.2168 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2824 -4.8712 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 -5.4238 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 -6.8801 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9590 -7.6153 0.9062 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1392 -7.4545 0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0352 -3.2288 2.6377 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3987 -2.2187 3.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1221 -1.2168 3.8004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 -1.9623 3.6878 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9851 -2.9885 3.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4064 -3.3629 2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 -2.7599 4.3942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 -0.5718 3.5301 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6665 0.2498 3.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0452 0.8382 4.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8130 4.5021 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3538 4.8128 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4142 4.0994 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3034 2.0313 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1945 2.7359 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7776 2.4527 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8519 3.0174 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6986 0.8563 3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1270 0.6418 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9640 0.0841 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6501 -1.0835 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7646 -0.7553 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4251 1.0132 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2347 0.3427 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6260 -1.3849 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9000 -0.8075 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4169 0.8470 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5152 -0.3185 -2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2956 0.1725 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0613 -2.5977 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8074 -2.1862 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8553 -3.2962 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7725 -2.0097 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4141 -0.3207 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4526 -1.7483 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4706 -2.6535 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2440 -0.8926 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8344 -1.7316 -2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5057 0.6475 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6456 -2.6476 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6099 -1.1140 -3.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1500 -1.2941 -2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6876 -0.5690 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3681 1.4346 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1574 1.4776 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1392 1.6213 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1365 2.8758 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 3.1764 -4.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9425 0.2527 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7323 -2.3116 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 -1.8957 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5966 -0.6935 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9651 -2.4248 -3.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2587 -2.8064 -3.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5504 -4.7356 -2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2739 -4.4929 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0571 -4.8431 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -4.7377 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2653 -1.0540 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0348 1.1256 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 2.7079 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0564 1.8179 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9841 4.3521 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0603 4.7121 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9893 0.4792 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8986 -0.0161 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9371 4.5140 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5309 6.5812 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7820 5.2303 3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1147 6.9656 3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0478 5.5868 3.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3935 7.4549 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6274 5.8029 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0399 6.5509 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4987 5.6322 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5627 7.3982 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0230 5.2755 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0154 1.5523 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3430 0.6253 3.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7392 2.3133 3.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7919 0.2331 3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0312 1.0980 3.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2801 3.9749 3.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3658 5.0350 4.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1567 4.1468 3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5447 0.2757 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4473 2.2312 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.6323 2.2560 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2311 1.1600 -2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.5553 -1.4754 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7822 0.2247 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3025 1.5876 -3.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4888 -1.4451 -4.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9365 -2.1935 -3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8386 -1.5830 -4.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3666 -4.2397 -3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9611 -3.5922 -5.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1345 -4.5087 -3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4649 -0.7040 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7557 -1.1663 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6985 -2.8706 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0437 -5.4185 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6263 -2.9423 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5639 -3.6047 4.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 -0.0028 3.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
20 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
29 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
42 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
48 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 2 0
61 62 1 0
61 63 1 0
63 64 2 0
56 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
71 73 2 0
68 74 1 0
74 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
87 88 2 0
87 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 2 0
92 94 1 0
89 95 1 0
95 96 1 0
96 97 2 0
96 98 1 0
98 99 1 0
99100 1 0
99101 1 0
98102 1 0
102103 1 0
103104 2 0
103 37 1 0
44 39 1 0
64 58 1 0
81 77 1 0
1105 1 0
1106 1 0
1107 1 0
2108 1 0
2109 1 0
3110 1 0
3111 1 0
4112 1 0
4113 1 0
5114 1 0
5115 1 0
6116 1 0
6117 1 0
7118 1 0
7119 1 0
8120 1 0
8121 1 0
9122 1 0
9123 1 0
10124 1 0
10125 1 0
11126 1 0
11127 1 0
12128 1 0
12129 1 0
13130 1 0
13131 1 0
14132 1 6
15133 1 0
16134 1 0
16135 1 0
19136 1 0
20137 1 1
21138 1 0
21139 1 0
22140 1 0
22141 1 0
25142 1 0
28143 1 0
29144 1 1
30145 1 0
30146 1 0
31147 1 0
31148 1 0
32149 1 0
32150 1 0
33151 1 0
33152 1 0
36153 1 0
37154 1 1
38155 1 0
38156 1 0
40157 1 0
41158 1 0
43159 1 0
44160 1 0
48161 1 6
49162 1 6
50163 1 0
50164 1 0
50165 1 0
51166 1 0
51167 1 0
52168 1 0
52169 1 0
52170 1 0
53171 1 0
56172 1 1
57173 1 0
57174 1 0
59175 1 0
60176 1 0
62177 1 0
63178 1 0
64179 1 0
65180 1 0
68181 1 1
69182 1 0
69183 1 0
70184 1 0
70185 1 0
72186 1 0
72187 1 0
74188 1 0
77189 1 6
78190 1 0
78191 1 0
79192 1 0
79193 1 0
80194 1 0
80195 1 0
84196 1 1
85197 1 0
85198 1 0
85199 1 0
86200 1 0
89201 1 6
90202 1 0
90203 1 0
91204 1 0
91205 1 0
94206 1 0
95207 1 0
98208 1 1
99209 1 1
100210 1 0
100211 1 0
100212 1 0
101213 1 0
102214 1 0
M END
3D SDF for NP0021208 (Plipastatin A1)
Mrv1652307042107583D
214217 0 0 0 0 999 V2000
20.8327 4.1307 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7461 2.7269 1.5276 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3092 2.3377 1.6645 C 0 0 2 0 0 0 0 0 0 0 0 0
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19.8776 -0.0644 1.2817 C 0 0 1 0 0 0 0 0 0 0 0 0
19.2766 0.0069 -0.0922 C 0 0 2 0 0 0 0 0 0 0 0 0
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17.2815 -0.1954 -1.4945 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8200 -0.5221 -1.6080 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4955 -1.9466 -1.2495 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0003 -2.2116 -1.3728 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1937 -1.3986 -0.4187 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6805 -1.6142 -0.5501 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1871 -1.1992 -1.8929 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4465 0.1612 -2.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7892 -1.5313 -2.2402 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7369 -0.9790 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0179 -0.5295 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3707 -0.9245 -1.7942 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2822 -0.4074 -1.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2268 1.0691 -1.1089 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1559 1.7560 -2.4131 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0274 1.4872 -3.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1003 0.7186 -3.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9440 2.1399 -4.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.2099 -4.3017 -0.8169 N 0 0 2 0 0 0 0 0 0 0 0 0
1.7759 -0.3838 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 0.5490 1.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4370 -0.3862 0.9887 N 0 0 0 0 0 0 0 0 0 0 0 0
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19.8130 4.5021 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3538 4.8128 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
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21.3034 2.0313 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0021208
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)OC2=C([H])C([H])=C(C([H])=C2[H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)/t42-,43-,44+,48-,50+,51-,52-,53-,54+,55-,56-,61-,62+/m0/s1
> <INCHI_KEY>
CUOJDWBMJMRDHN-VNDYOLDHSA-N
> <FORMULA>
C72H110N12O20
> <MOLECULAR_WEIGHT>
1463.736
> <EXACT_MASS>
1462.79593399
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
214
> <JCHEM_AVERAGE_POLARIZABILITY>
159.16134618234216
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-{[(1R)-4-amino-1-{[(4S,7R,10S,13S,19S,22S,28S)-4-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl]carbamoyl}-4-[(3S)-3-hydroxyhexadecanamido]butanoic acid
> <ALOGPS_LOGP>
-0.58
> <JCHEM_LOGP>
-1.5613446349240203
> <ALOGPS_LOGS>
-4.98
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.007509141240074
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.396737550101868
> <JCHEM_PKA_STRONGEST_BASIC>
9.846892904831611
> <JCHEM_POLAR_SURFACE_AREA>
512.9099999999999
> <JCHEM_REFRACTIVITY>
375.43350000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.52e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1R)-4-amino-1-{[(4S,7R,10S,13S,19S,22S,28S)-4-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl]carbamoyl}-4-[(3S)-3-hydroxyhexadecanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021208 (Plipastatin A1)
RDKit 3D
214217 0 0 0 0 0 0 0 0999 V2000
20.8327 4.1307 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7461 2.7269 1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3092 2.3377 1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1860 0.9238 2.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8776 -0.0644 1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2766 0.0069 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8020 -0.3361 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2815 -0.1954 -1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8200 -0.5221 -1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4955 -1.9466 -1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0003 -2.2116 -1.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1937 -1.3986 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6805 -1.6142 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1871 -1.1992 -1.8929 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4465 0.1612 -2.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7892 -1.5313 -2.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7369 -0.9790 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0179 -0.5295 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3707 -0.9245 -1.7942 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2822 -0.4074 -1.0490 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2268 1.0691 -1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1559 1.7560 -2.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0274 1.4872 -3.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1003 0.7186 -3.0353 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9440 2.1399 -4.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0273 -1.2056 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1457 -2.3172 -1.6244 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8549 -0.7727 -0.4812 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5540 -1.2887 -0.2805 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7157 -1.6336 -1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 -2.6971 -2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2760 -4.0738 -1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2099 -4.3017 -0.8169 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7759 -0.3838 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5024 0.5490 1.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4370 -0.3862 0.9887 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0356 0.6852 1.9036 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5964 1.8126 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0651 2.0808 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 3.3617 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9112 3.6226 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8802 2.6728 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3874 1.4154 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0088 1.0977 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2563 2.9071 0.6467 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1954 3.5138 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4373 3.3756 2.6359 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1071 4.4884 0.7183 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7586 5.8799 1.2175 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9820 5.9020 2.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4260 6.4015 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1368 6.4727 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5154 4.2995 0.9988 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3397 3.2019 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5980 3.3856 0.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1334 1.8046 1.4892 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4513 1.6887 3.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8146 2.1280 3.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9026 1.3126 3.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1755 1.7824 3.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3815 3.1200 4.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6419 3.6431 4.3407 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.2840 3.9462 3.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0258 3.4981 3.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7975 0.8048 0.7173 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6206 0.3910 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1973 -0.8077 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8635 1.1707 -1.8356 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.2364 1.5180 -2.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3012 0.5755 -2.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7291 -0.2983 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1737 -0.5595 -1.3996 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.0872 -0.8654 -0.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0033 0.8833 -2.9863 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9689 -0.0130 -3.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7678 0.4777 -3.1658 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9525 -1.4014 -3.6191 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2974 -2.0485 -3.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8306 -3.4176 -4.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3642 -3.5323 -3.9135 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2699 -2.4163 -2.9222 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6508 -2.5008 -1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1613 -3.3195 -0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4547 -1.8030 -1.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1831 -2.2415 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3545 -1.9711 0.3126 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8308 -3.0376 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5515 -3.9088 1.6473 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3536 -3.3650 1.2168 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2824 -4.8712 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9099 -5.4238 1.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9495 -6.8801 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9590 -7.6153 0.9062 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1392 -7.4545 0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0352 -3.2288 2.6377 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3987 -2.2187 3.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1221 -1.2168 3.8004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 -1.9623 3.6878 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9851 -2.9885 3.4835 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4064 -3.3629 2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0838 -2.7599 4.3942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6919 -0.5718 3.5301 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6665 0.2498 3.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0452 0.8382 4.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8130 4.5021 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3538 4.8128 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4142 4.0994 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
21.3034 2.0313 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
21.1945 2.7359 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7776 2.4527 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8519 3.0174 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6986 0.8563 3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1270 0.6418 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9640 0.0841 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
19.6501 -1.0835 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7646 -0.7553 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4251 1.0132 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2347 0.3427 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6260 -1.3849 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9000 -0.8075 -2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4169 0.8470 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5152 -0.3185 -2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2956 0.1725 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0613 -2.5977 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8074 -2.1862 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8553 -3.2962 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7725 -2.0097 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4141 -0.3207 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4526 -1.7483 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4706 -2.6535 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2440 -0.8926 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8344 -1.7316 -2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5057 0.6475 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6456 -2.6476 -2.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6099 -1.1140 -3.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1500 -1.2941 -2.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6876 -0.5690 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3681 1.4346 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1574 1.4776 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1392 1.6213 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1365 2.8758 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 3.1764 -4.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9425 0.2527 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7323 -2.3116 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6810 -1.8957 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5966 -0.6935 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9651 -2.4248 -3.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2587 -2.8064 -3.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5504 -4.7356 -2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2739 -4.4929 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0571 -4.8431 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 -4.7377 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2653 -1.0540 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0348 1.1256 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 2.7079 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0564 1.8179 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9841 4.3521 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0603 4.7121 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9893 0.4792 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8986 -0.0161 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9371 4.5140 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5309 6.5812 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7820 5.2303 3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1147 6.9656 3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0478 5.5868 3.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3935 7.4549 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6274 5.8029 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0399 6.5509 -0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4987 5.6322 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5627 7.3982 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0230 5.2755 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0154 1.5523 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3430 0.6253 3.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7392 2.3133 3.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7919 0.2331 3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0312 1.0980 3.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2801 3.9749 3.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3658 5.0350 4.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1567 4.1468 3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5447 0.2757 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4473 2.2312 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2070 2.2507 -3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6323 2.2560 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2311 1.1600 -2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0784 -0.0518 -3.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5553 -1.4754 -1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7822 0.2247 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3025 1.5876 -3.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4888 -1.4451 -4.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9365 -2.1935 -3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8386 -1.5830 -4.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3666 -4.2397 -3.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9611 -3.5922 -5.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1345 -4.5087 -3.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7033 -3.2949 -4.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4649 -0.7040 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0047 -3.3048 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3673 -1.6055 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3062 -1.9169 -2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7557 -1.1663 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6985 -2.8706 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0437 -5.4185 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6180 -4.9669 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2401 -4.9217 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5776 -5.2180 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9729 -7.4966 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4166 -4.0939 3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1108 -2.0504 4.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4368 -3.9467 3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 -4.4812 2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0809 -3.1628 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 -2.9423 2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5639 -3.6047 4.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5924 -0.0028 3.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
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102214 1 0
M END
PDB for NP0021208 (Plipastatin A1)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 20.833 4.131 0.966 0.00 0.00 C+0 HETATM 2 C UNK 0 20.746 2.727 1.528 0.00 0.00 C+0 HETATM 3 C UNK 0 19.309 2.338 1.665 0.00 0.00 C+0 HETATM 4 C UNK 0 19.186 0.924 2.203 0.00 0.00 C+0 HETATM 5 C UNK 0 19.878 -0.064 1.282 0.00 0.00 C+0 HETATM 6 C UNK 0 19.277 0.007 -0.092 0.00 0.00 C+0 HETATM 7 C UNK 0 17.802 -0.336 -0.084 0.00 0.00 C+0 HETATM 8 C UNK 0 17.282 -0.195 -1.494 0.00 0.00 C+0 HETATM 9 C UNK 0 15.820 -0.522 -1.608 0.00 0.00 C+0 HETATM 10 C UNK 0 15.495 -1.947 -1.250 0.00 0.00 C+0 HETATM 11 C UNK 0 14.000 -2.212 -1.373 0.00 0.00 C+0 HETATM 12 C UNK 0 13.194 -1.399 -0.419 0.00 0.00 C+0 HETATM 13 C UNK 0 11.681 -1.614 -0.550 0.00 0.00 C+0 HETATM 14 C UNK 0 11.187 -1.199 -1.893 0.00 0.00 C+0 HETATM 15 O UNK 0 11.447 0.161 -2.139 0.00 0.00 O+0 HETATM 16 C UNK 0 9.789 -1.531 -2.240 0.00 0.00 C+0 HETATM 17 C UNK 0 8.737 -0.979 -1.382 0.00 0.00 C+0 HETATM 18 O UNK 0 9.018 -0.530 -0.253 0.00 0.00 O+0 HETATM 19 N UNK 0 7.371 -0.925 -1.794 0.00 0.00 N+0 HETATM 20 C UNK 0 6.282 -0.407 -1.049 0.00 0.00 C+0 HETATM 21 C UNK 0 6.227 1.069 -1.109 0.00 0.00 C+0 HETATM 22 C UNK 0 6.156 1.756 -2.413 0.00 0.00 C+0 HETATM 23 C UNK 0 5.027 1.487 -3.295 0.00 0.00 C+0 HETATM 24 O UNK 0 4.100 0.719 -3.035 0.00 0.00 O+0 HETATM 25 O UNK 0 4.944 2.140 -4.565 0.00 0.00 O+0 HETATM 26 C UNK 0 5.027 -1.206 -1.052 0.00 0.00 C+0 HETATM 27 O UNK 0 5.146 -2.317 -1.624 0.00 0.00 O+0 HETATM 28 N UNK 0 3.855 -0.773 -0.481 0.00 0.00 N+0 HETATM 29 C UNK 0 2.554 -1.289 -0.281 0.00 0.00 C+0 HETATM 30 C UNK 0 1.716 -1.634 -1.449 0.00 0.00 C+0 HETATM 31 C UNK 0 2.121 -2.697 -2.393 0.00 0.00 C+0 HETATM 32 C UNK 0 2.276 -4.074 -1.829 0.00 0.00 C+0 HETATM 33 N UNK 0 3.210 -4.302 -0.817 0.00 0.00 N+0 HETATM 34 C UNK 0 1.776 -0.384 0.631 0.00 0.00 C+0 HETATM 35 O UNK 0 2.502 0.549 1.146 0.00 0.00 O+0 HETATM 36 N UNK 0 0.437 -0.386 0.989 0.00 0.00 N+0 HETATM 37 C UNK 0 -0.036 0.685 1.904 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.596 1.813 1.115 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.065 2.081 0.976 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.524 3.362 0.700 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.911 3.623 0.590 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.880 2.673 0.745 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.387 1.415 1.017 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.009 1.098 1.133 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.256 2.907 0.647 0.00 0.00 O+0 HETATM 46 C UNK 0 -7.195 3.514 1.387 0.00 0.00 C+0 HETATM 47 O UNK 0 -7.437 3.376 2.636 0.00 0.00 O+0 HETATM 48 C UNK 0 -8.107 4.488 0.718 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.759 5.880 1.218 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.982 5.902 2.732 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.426 6.402 0.955 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.137 6.473 -0.522 0.00 0.00 C+0 HETATM 53 N UNK 0 -9.515 4.300 0.999 0.00 0.00 N+0 HETATM 54 C UNK 0 -10.340 3.202 1.073 0.00 0.00 C+0 HETATM 55 O UNK 0 -11.598 3.386 0.711 0.00 0.00 O+0 HETATM 56 C UNK 0 -10.133 1.805 1.489 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.451 1.689 3.006 0.00 0.00 C+0 HETATM 58 C UNK 0 -11.815 2.128 3.334 0.00 0.00 C+0 HETATM 59 C UNK 0 -12.903 1.313 3.417 0.00 0.00 C+0 HETATM 60 C UNK 0 -14.175 1.782 3.746 0.00 0.00 C+0 HETATM 61 C UNK 0 -14.382 3.120 4.004 0.00 0.00 C+0 HETATM 62 O UNK 0 -15.642 3.643 4.341 0.00 0.00 O+0 HETATM 63 C UNK 0 -13.284 3.946 3.923 0.00 0.00 C+0 HETATM 64 C UNK 0 -12.026 3.498 3.600 0.00 0.00 C+0 HETATM 65 N UNK 0 -10.797 0.805 0.717 0.00 0.00 N+0 HETATM 66 C UNK 0 -10.621 0.391 -0.622 0.00 0.00 C+0 HETATM 67 O UNK 0 -10.197 -0.808 -0.878 0.00 0.00 O+0 HETATM 68 C UNK 0 -10.864 1.171 -1.836 0.00 0.00 C+0 HETATM 69 C UNK 0 -12.236 1.518 -2.231 0.00 0.00 C+0 HETATM 70 C UNK 0 -13.301 0.576 -2.544 0.00 0.00 C+0 HETATM 71 C UNK 0 -13.729 -0.298 -1.457 0.00 0.00 C+0 HETATM 72 N UNK 0 -15.174 -0.560 -1.400 0.00 0.00 N+0 HETATM 73 O UNK 0 -13.087 -0.865 -0.573 0.00 0.00 O+0 HETATM 74 N UNK 0 -10.003 0.883 -2.986 0.00 0.00 N+0 HETATM 75 C UNK 0 -8.969 -0.013 -3.251 0.00 0.00 C+0 HETATM 76 O UNK 0 -7.768 0.478 -3.166 0.00 0.00 O+0 HETATM 77 C UNK 0 -8.953 -1.401 -3.619 0.00 0.00 C+0 HETATM 78 C UNK 0 -10.297 -2.049 -3.869 0.00 0.00 C+0 HETATM 79 C UNK 0 -9.831 -3.418 -4.309 0.00 0.00 C+0 HETATM 80 C UNK 0 -8.364 -3.532 -3.914 0.00 0.00 C+0 HETATM 81 N UNK 0 -8.270 -2.416 -2.922 0.00 0.00 N+0 HETATM 82 C UNK 0 -7.651 -2.501 -1.674 0.00 0.00 C+0 HETATM 83 O UNK 0 -8.161 -3.320 -0.774 0.00 0.00 O+0 HETATM 84 C UNK 0 -6.455 -1.803 -1.133 0.00 0.00 C+0 HETATM 85 C UNK 0 -5.183 -2.241 -1.835 0.00 0.00 C+0 HETATM 86 N UNK 0 -6.354 -1.971 0.313 0.00 0.00 N+0 HETATM 87 C UNK 0 -5.831 -3.038 1.029 0.00 0.00 C+0 HETATM 88 O UNK 0 -6.551 -3.909 1.647 0.00 0.00 O+0 HETATM 89 C UNK 0 -4.354 -3.365 1.217 0.00 0.00 C+0 HETATM 90 C UNK 0 -4.282 -4.871 0.893 0.00 0.00 C+0 HETATM 91 C UNK 0 -2.910 -5.424 1.022 0.00 0.00 C+0 HETATM 92 C UNK 0 -2.950 -6.880 0.732 0.00 0.00 C+0 HETATM 93 O UNK 0 -1.959 -7.615 0.906 0.00 0.00 O+0 HETATM 94 O UNK 0 -4.139 -7.455 0.246 0.00 0.00 O+0 HETATM 95 N UNK 0 -4.035 -3.229 2.638 0.00 0.00 N+0 HETATM 96 C UNK 0 -3.399 -2.219 3.324 0.00 0.00 C+0 HETATM 97 O UNK 0 -4.122 -1.217 3.800 0.00 0.00 O+0 HETATM 98 C UNK 0 -1.977 -1.962 3.688 0.00 0.00 C+0 HETATM 99 C UNK 0 -0.985 -2.989 3.483 0.00 0.00 C+0 HETATM 100 C UNK 0 -0.406 -3.363 2.210 0.00 0.00 C+0 HETATM 101 O UNK 0 0.084 -2.760 4.394 0.00 0.00 O+0 HETATM 102 N UNK 0 -1.692 -0.572 3.530 0.00 0.00 N+0 HETATM 103 C UNK 0 -0.667 0.250 3.127 0.00 0.00 C+0 HETATM 104 O UNK 0 -0.045 0.838 4.166 0.00 0.00 O+0 HETATM 105 H UNK 0 19.813 4.502 0.768 0.00 0.00 H+0 HETATM 106 H UNK 0 21.354 4.813 1.668 0.00 0.00 H+0 HETATM 107 H UNK 0 21.414 4.099 0.010 0.00 0.00 H+0 HETATM 108 H UNK 0 21.303 2.031 0.891 0.00 0.00 H+0 HETATM 109 H UNK 0 21.195 2.736 2.561 0.00 0.00 H+0 HETATM 110 H UNK 0 18.778 2.453 0.705 0.00 0.00 H+0 HETATM 111 H UNK 0 18.852 3.017 2.435 0.00 0.00 H+0 HETATM 112 H UNK 0 19.699 0.856 3.183 0.00 0.00 H+0 HETATM 113 H UNK 0 18.127 0.642 2.333 0.00 0.00 H+0 HETATM 114 H UNK 0 20.964 0.084 1.268 0.00 0.00 H+0 HETATM 115 H UNK 0 19.650 -1.083 1.719 0.00 0.00 H+0 HETATM 116 H UNK 0 19.765 -0.755 -0.778 0.00 0.00 H+0 HETATM 117 H UNK 0 19.425 1.013 -0.527 0.00 0.00 H+0 HETATM 118 H UNK 0 17.235 0.343 0.567 0.00 0.00 H+0 HETATM 119 H UNK 0 17.626 -1.385 0.234 0.00 0.00 H+0 HETATM 120 H UNK 0 17.900 -0.808 -2.205 0.00 0.00 H+0 HETATM 121 H UNK 0 17.417 0.847 -1.874 0.00 0.00 H+0 HETATM 122 H UNK 0 15.515 -0.319 -2.664 0.00 0.00 H+0 HETATM 123 H UNK 0 15.296 0.173 -0.905 0.00 0.00 H+0 HETATM 124 H UNK 0 16.061 -2.598 -1.935 0.00 0.00 H+0 HETATM 125 H UNK 0 15.807 -2.186 -0.217 0.00 0.00 H+0 HETATM 126 H UNK 0 13.855 -3.296 -1.220 0.00 0.00 H+0 HETATM 127 H UNK 0 13.773 -2.010 -2.449 0.00 0.00 H+0 HETATM 128 H UNK 0 13.414 -0.321 -0.422 0.00 0.00 H+0 HETATM 129 H UNK 0 13.453 -1.748 0.615 0.00 0.00 H+0 HETATM 130 H UNK 0 11.471 -2.654 -0.306 0.00 0.00 H+0 HETATM 131 H UNK 0 11.244 -0.893 0.205 0.00 0.00 H+0 HETATM 132 H UNK 0 11.834 -1.732 -2.655 0.00 0.00 H+0 HETATM 133 H UNK 0 11.506 0.648 -1.269 0.00 0.00 H+0 HETATM 134 H UNK 0 9.646 -2.648 -2.335 0.00 0.00 H+0 HETATM 135 H UNK 0 9.610 -1.114 -3.291 0.00 0.00 H+0 HETATM 136 H UNK 0 7.150 -1.294 -2.752 0.00 0.00 H+0 HETATM 137 H UNK 0 6.688 -0.569 0.076 0.00 0.00 H+0 HETATM 138 H UNK 0 5.368 1.435 -0.480 0.00 0.00 H+0 HETATM 139 H UNK 0 7.157 1.478 -0.566 0.00 0.00 H+0 HETATM 140 H UNK 0 7.139 1.621 -2.954 0.00 0.00 H+0 HETATM 141 H UNK 0 6.136 2.876 -2.180 0.00 0.00 H+0 HETATM 142 H UNK 0 4.968 3.176 -4.506 0.00 0.00 H+0 HETATM 143 H UNK 0 3.942 0.253 -0.062 0.00 0.00 H+0 HETATM 144 H UNK 0 2.732 -2.312 0.224 0.00 0.00 H+0 HETATM 145 H UNK 0 0.681 -1.896 -1.072 0.00 0.00 H+0 HETATM 146 H UNK 0 1.597 -0.694 -2.064 0.00 0.00 H+0 HETATM 147 H UNK 0 2.965 -2.425 -3.013 0.00 0.00 H+0 HETATM 148 H UNK 0 1.259 -2.806 -3.172 0.00 0.00 H+0 HETATM 149 H UNK 0 2.550 -4.736 -2.709 0.00 0.00 H+0 HETATM 150 H UNK 0 1.274 -4.493 -1.520 0.00 0.00 H+0 HETATM 151 H UNK 0 4.057 -4.843 -1.149 0.00 0.00 H+0 HETATM 152 H UNK 0 2.861 -4.738 0.035 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.265 -1.054 0.660 0.00 0.00 H+0 HETATM 154 H UNK 0 1.035 1.126 2.193 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.040 2.708 1.600 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.056 1.818 0.100 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.984 4.352 0.504 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.060 4.712 0.325 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.989 0.479 1.181 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.899 -0.016 1.297 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.937 4.514 -0.399 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.531 6.581 0.781 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.782 5.230 3.051 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.115 6.966 3.030 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.048 5.587 3.267 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.394 7.455 1.380 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.627 5.803 1.448 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.040 6.551 -0.761 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.499 5.632 -1.112 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.563 7.398 -0.979 0.00 0.00 H+0 HETATM 171 H UNK 0 -10.023 5.276 1.175 0.00 0.00 H+0 HETATM 172 H UNK 0 -9.015 1.552 1.511 0.00 0.00 H+0 HETATM 173 H UNK 0 -10.343 0.625 3.250 0.00 0.00 H+0 HETATM 174 H UNK 0 -9.739 2.313 3.535 0.00 0.00 H+0 HETATM 175 H UNK 0 -12.792 0.233 3.226 0.00 0.00 H+0 HETATM 176 H UNK 0 -15.031 1.098 3.798 0.00 0.00 H+0 HETATM 177 H UNK 0 -16.280 3.975 3.626 0.00 0.00 H+0 HETATM 178 H UNK 0 -13.366 5.035 4.119 0.00 0.00 H+0 HETATM 179 H UNK 0 -11.157 4.147 3.529 0.00 0.00 H+0 HETATM 180 H UNK 0 -11.545 0.276 1.272 0.00 0.00 H+0 HETATM 181 H UNK 0 -10.447 2.231 -1.484 0.00 0.00 H+0 HETATM 182 H UNK 0 -12.207 2.251 -3.141 0.00 0.00 H+0 HETATM 183 H UNK 0 -12.632 2.256 -1.443 0.00 0.00 H+0 HETATM 184 H UNK 0 -14.231 1.160 -2.898 0.00 0.00 H+0 HETATM 185 H UNK 0 -13.078 -0.052 -3.472 0.00 0.00 H+0 HETATM 186 H UNK 0 -15.555 -1.475 -1.135 0.00 0.00 H+0 HETATM 187 H UNK 0 -15.782 0.225 -1.635 0.00 0.00 H+0 HETATM 188 H UNK 0 -10.303 1.588 -3.795 0.00 0.00 H+0 HETATM 189 H UNK 0 -8.489 -1.445 -4.702 0.00 0.00 H+0 HETATM 190 H UNK 0 -10.937 -2.193 -3.016 0.00 0.00 H+0 HETATM 191 H UNK 0 -10.839 -1.583 -4.705 0.00 0.00 H+0 HETATM 192 H UNK 0 -10.367 -4.240 -3.782 0.00 0.00 H+0 HETATM 193 H UNK 0 -9.961 -3.592 -5.404 0.00 0.00 H+0 HETATM 194 H UNK 0 -8.134 -4.509 -3.512 0.00 0.00 H+0 HETATM 195 H UNK 0 -7.703 -3.295 -4.770 0.00 0.00 H+0 HETATM 196 H UNK 0 -6.465 -0.704 -1.282 0.00 0.00 H+0 HETATM 197 H UNK 0 -5.005 -3.305 -1.832 0.00 0.00 H+0 HETATM 198 H UNK 0 -4.367 -1.605 -1.444 0.00 0.00 H+0 HETATM 199 H UNK 0 -5.306 -1.917 -2.906 0.00 0.00 H+0 HETATM 200 H UNK 0 -6.756 -1.166 0.919 0.00 0.00 H+0 HETATM 201 H UNK 0 -3.699 -2.871 0.534 0.00 0.00 H+0 HETATM 202 H UNK 0 -5.044 -5.418 1.493 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.618 -4.967 -0.159 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.240 -4.922 0.278 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.578 -5.218 2.070 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.973 -7.497 0.857 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.417 -4.094 3.181 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.111 -2.050 4.884 0.00 0.00 H+0 HETATM 209 H UNK 0 -1.437 -3.947 3.934 0.00 0.00 H+0 HETATM 210 H UNK 0 -0.225 -4.481 2.141 0.00 0.00 H+0 HETATM 211 H UNK 0 -1.081 -3.163 1.353 0.00 0.00 H+0 HETATM 212 H UNK 0 0.626 -2.942 2.013 0.00 0.00 H+0 HETATM 213 H UNK 0 0.564 -3.605 4.593 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.592 -0.003 3.853 0.00 0.00 H+0 CONECT 1 2 105 106 107 CONECT 2 1 3 108 109 CONECT 3 2 4 110 111 CONECT 4 3 5 112 113 CONECT 5 4 6 114 115 CONECT 6 5 7 116 117 CONECT 7 6 8 118 119 CONECT 8 7 9 120 121 CONECT 9 8 10 122 123 CONECT 10 9 11 124 125 CONECT 11 10 12 126 127 CONECT 12 11 13 128 129 CONECT 13 12 14 130 131 CONECT 14 13 15 16 132 CONECT 15 14 133 CONECT 16 14 17 134 135 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 136 CONECT 20 19 21 26 137 CONECT 21 20 22 138 139 CONECT 22 21 23 140 141 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 142 CONECT 26 20 27 28 CONECT 27 26 CONECT 28 26 29 143 CONECT 29 28 30 34 144 CONECT 30 29 31 145 146 CONECT 31 30 32 147 148 CONECT 32 31 33 149 150 CONECT 33 32 151 152 CONECT 34 29 35 36 CONECT 35 34 CONECT 36 34 37 153 CONECT 37 36 38 103 154 CONECT 38 37 39 155 156 CONECT 39 38 40 44 CONECT 40 39 41 157 CONECT 41 40 42 158 CONECT 42 41 43 45 CONECT 43 42 44 159 CONECT 44 43 39 160 CONECT 45 42 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 53 161 CONECT 49 48 50 51 162 CONECT 50 49 163 164 165 CONECT 51 49 52 166 167 CONECT 52 51 168 169 170 CONECT 53 48 54 171 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 65 172 CONECT 57 56 58 173 174 CONECT 58 57 59 64 CONECT 59 58 60 175 CONECT 60 59 61 176 CONECT 61 60 62 63 CONECT 62 61 177 CONECT 63 61 64 178 CONECT 64 63 58 179 CONECT 65 56 66 180 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 74 181 CONECT 69 68 70 182 183 CONECT 70 69 71 184 185 CONECT 71 70 72 73 CONECT 72 71 186 187 CONECT 73 71 CONECT 74 68 75 188 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 81 189 CONECT 78 77 79 190 191 CONECT 79 78 80 192 193 CONECT 80 79 81 194 195 CONECT 81 80 82 77 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 86 196 CONECT 85 84 197 198 199 CONECT 86 84 87 200 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 95 201 CONECT 90 89 91 202 203 CONECT 91 90 92 204 205 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 206 CONECT 95 89 96 207 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 99 102 208 CONECT 99 98 100 101 209 CONECT 100 99 210 211 212 CONECT 101 99 213 CONECT 102 98 103 214 CONECT 103 102 104 37 CONECT 104 103 CONECT 105 1 CONECT 106 1 CONECT 107 1 CONECT 108 2 CONECT 109 2 CONECT 110 3 CONECT 111 3 CONECT 112 4 CONECT 113 4 CONECT 114 5 CONECT 115 5 CONECT 116 6 CONECT 117 6 CONECT 118 7 CONECT 119 7 CONECT 120 8 CONECT 121 8 CONECT 122 9 CONECT 123 9 CONECT 124 10 CONECT 125 10 CONECT 126 11 CONECT 127 11 CONECT 128 12 CONECT 129 12 CONECT 130 13 CONECT 131 13 CONECT 132 14 CONECT 133 15 CONECT 134 16 CONECT 135 16 CONECT 136 19 CONECT 137 20 CONECT 138 21 CONECT 139 21 CONECT 140 22 CONECT 141 22 CONECT 142 25 CONECT 143 28 CONECT 144 29 CONECT 145 30 CONECT 146 30 CONECT 147 31 CONECT 148 31 CONECT 149 32 CONECT 150 32 CONECT 151 33 CONECT 152 33 CONECT 153 36 CONECT 154 37 CONECT 155 38 CONECT 156 38 CONECT 157 40 CONECT 158 41 CONECT 159 43 CONECT 160 44 CONECT 161 48 CONECT 162 49 CONECT 163 50 CONECT 164 50 CONECT 165 50 CONECT 166 51 CONECT 167 51 CONECT 168 52 CONECT 169 52 CONECT 170 52 CONECT 171 53 CONECT 172 56 CONECT 173 57 CONECT 174 57 CONECT 175 59 CONECT 176 60 CONECT 177 62 CONECT 178 63 CONECT 179 64 CONECT 180 65 CONECT 181 68 CONECT 182 69 CONECT 183 69 CONECT 184 70 CONECT 185 70 CONECT 186 72 CONECT 187 72 CONECT 188 74 CONECT 189 77 CONECT 190 78 CONECT 191 78 CONECT 192 79 CONECT 193 79 CONECT 194 80 CONECT 195 80 CONECT 196 84 CONECT 197 85 CONECT 198 85 CONECT 199 85 CONECT 200 86 CONECT 201 89 CONECT 202 90 CONECT 203 90 CONECT 204 91 CONECT 205 91 CONECT 206 94 CONECT 207 95 CONECT 208 98 CONECT 209 99 CONECT 210 100 CONECT 211 100 CONECT 212 100 CONECT 213 101 CONECT 214 102 MASTER 0 0 0 0 0 0 0 0 214 0 434 0 END SMILES for NP0021208 (Plipastatin A1)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)OC2=C([H])C([H])=C(C([H])=C2[H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0021208 (Plipastatin A1)InChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)/t42-,43-,44+,48-,50+,51-,52-,53-,54+,55-,56-,61-,62+/m0/s1 3D Structure for NP0021208 (Plipastatin A1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H110N12O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1463.7360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1462.79593 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-{[(1R)-4-amino-1-{[(4S,7R,10S,13S,19S,22S,28S)-4-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl]carbamoyl}-4-[(3S)-3-hydroxyhexadecanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-{[(1R)-4-amino-1-{[(4S,7R,10S,13S,19S,22S,28S)-4-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl]carbamoyl}-4-[(3S)-3-hydroxyhexadecanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCC(O)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CCCN)C(=O)N[C@H]1CC2=CC=C(OC(=O)[C@@H](NC(=O)[C@@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](NC1=O)[C@@H](C)O)[C@@H](C)CC)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)/t42-,43-,44+,48?,50+,51-,52-,53-,54+,55-,56-,61-,62+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CUOJDWBMJMRDHN-VNDYOLDHSA-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 | NPA020419 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78438721 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588824 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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