Showing NP-Card for FR901451 (NP0022509)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:41:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022509 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | FR901451 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | FR901451 is found in Flexibacter. It was first documented in 1994 (PMID: 7844029). Based on a literature review very few articles have been published on 24-[(2-amino-1,3-dihydroxybutylidene)amino]-15-benzyl-8,17,20,23,30,33,35,39,46-nonahydroxy-32-[(1H-indol-3-yl)methyl]-25-methyl-21-(2-methylpropyl)-3,14,27-trioxo-4,26-dioxa-7,13,16,19,22,31,34,36,40,45-decaazatetracyclo[16.16.10.2⁶,²⁹.0⁹,¹³]Hexatetraconta-7,16,19,22,30,33,35,39,45-nonaene-37-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022509 (FR901451)
Mrv1652307042108083D
170176 0 0 0 0 999 V2000
-4.8700 2.1826 -4.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 3.0680 -3.3400 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7401 3.9523 -3.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0928 2.4007 -2.0838 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8815 1.5521 -2.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7029 2.3220 -2.5192 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 3.5880 -2.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0026 4.4431 -2.9761 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3430 4.1093 -0.7188 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3729 5.2280 -0.6101 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1890 6.1170 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3264 7.2847 -1.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 5.8443 0.3921 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6047 6.2723 -0.2953 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.2386 6.3902 1.7568 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6048 7.8997 1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2238 5.8300 2.6182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0610 4.6147 -0.2434 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4249 5.9241 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0208 4.7973 1.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9857 4.3687 2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6461 5.1934 2.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3398 2.9416 2.1436 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8382 2.7016 2.0482 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2534 1.5261 2.7491 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 0.2373 2.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 -0.7157 2.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3719 -0.2955 2.8611 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2284 -1.2614 1.6853 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0646 -2.3499 1.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 -3.2450 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 -4.4356 1.2817 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7860 -2.8015 -0.4169 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2584 -2.5816 -0.6652 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5557 -1.4697 -1.5329 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2242 -0.1392 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4812 0.3441 -2.3846 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5836 0.8966 -0.4220 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8879 1.4694 -1.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5223 2.5200 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5219 3.8575 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2365 4.5557 0.2812 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7306 3.6994 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4989 3.9755 2.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8632 2.9174 3.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4480 1.6438 2.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6668 1.4150 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2777 2.4477 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 1.9123 -0.3331 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 2.8355 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3969 4.0804 0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7441 -3.8798 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3848 -4.6890 -0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5297 -4.2702 -2.5912 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6405 -3.6978 -3.5507 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3903 -3.3252 -4.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5963 -3.0205 -4.7776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 -3.3295 -6.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4833 -4.5692 -3.9520 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3963 -3.6789 -4.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6538 -2.4598 -4.7734 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0721 -4.0968 -4.6672 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7372 -4.8021 -3.6701 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1466 -4.1868 -3.7241 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0582 -2.6935 -3.3837 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1317 -2.5245 -1.8539 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4388 -1.8204 -1.5846 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7285 -0.8412 -2.6139 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0488 0.3471 -2.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4776 0.4310 -4.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5849 -1.3121 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5229 -0.3978 -0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8968 -1.6677 0.9556 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 -2.8530 1.8032 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9403 -3.8722 1.2091 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1543 -5.0665 2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3389 -6.1566 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6354 -7.2291 2.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7273 -7.1777 3.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5181 -6.0644 3.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2411 -4.9976 2.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 -3.4818 2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1130 -3.9320 0.9946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0324 -3.6403 3.2497 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3751 -4.7736 3.9300 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7947 -4.5654 5.3461 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4727 -3.2136 5.4346 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8682 -2.5322 4.1698 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5219 -2.1510 4.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 -3.0273 5.0362 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1674 -0.9335 4.1420 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0707 1.1407 -4.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1302 2.1270 -5.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8502 2.4875 -4.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6884 3.7476 -3.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1096 3.6084 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3832 5.0097 -2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4812 3.8738 -3.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9544 1.6934 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1269 3.1042 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 1.2891 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0994 1.8354 -3.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6758 3.3496 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5827 5.8744 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4944 4.7323 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2249 5.4494 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1554 6.8614 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2786 6.2897 2.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9298 8.4364 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 8.2259 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6349 7.9821 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7612 5.3100 3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 3.8107 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 6.0233 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4248 5.8877 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1358 6.7699 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 2.6565 3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8601 2.4139 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 3.5980 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0864 1.6597 3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 0.4308 2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6511 -0.6595 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 -1.4755 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2205 -1.8936 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3455 -3.6159 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8351 -2.4256 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1477 -1.7556 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8865 0.4325 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5309 0.5504 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6315 1.7468 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0110 4.3031 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3978 5.5762 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8561 4.9458 2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4866 3.0735 4.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7610 0.8519 3.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3272 0.3942 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9137 1.9405 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1006 -5.1002 -2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1890 -2.7310 -3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6149 -4.2454 -6.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0794 -5.0104 -3.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5813 -1.0350 -3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 -1.0122 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4888 -2.5060 2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5558 -4.1989 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9214 -3.3975 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5089 -6.2107 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0047 -8.0943 2.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8965 -8.0429 4.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3585 -5.9947 4.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8553 -4.1067 2.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7095 -4.7985 3.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7519 -5.7595 3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6053 -5.3085 5.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0108 -4.6543 6.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1050 -2.6097 6.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 -3.2811 5.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5158 -1.6726 3.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6139 -0.3507 4.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0 0 0 0
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4 5 1 0 0 0 0
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11 12 2 0 0 0 0
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13 14 1 0 0 0 0
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15 16 1 0 0 0 0
15 17 1 0 0 0 0
9 18 1 0 0 0 0
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18 20 1 0 0 0 0
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21 22 2 0 0 0 0
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25 26 1 0 0 0 0
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28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
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34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
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41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
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69 5 1 0 0 0 0
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50 24 1 0 0 0 0
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48 40 1 0 0 0 0
48 43 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
2 95 1 6 0 0 0
3 96 1 0 0 0 0
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5101 1 1 0 0 0
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28121 1 6 0 0 0
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87168 1 0 0 0 0
88169 1 6 0 0 0
91170 1 0 0 0 0
M END
3D MOL for NP0022509 (FR901451)
RDKit 3D
170176 0 0 0 0 0 0 0 0999 V2000
-4.8700 2.1826 -4.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 3.0680 -3.3400 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7401 3.9523 -3.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0928 2.4007 -2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 1.5521 -2.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7029 2.3220 -2.5192 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 3.5880 -2.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0026 4.4431 -2.9761 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3430 4.1093 -0.7188 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3729 5.2280 -0.6101 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1890 6.1170 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3264 7.2847 -1.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 5.8443 0.3921 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6047 6.2723 -0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2386 6.3902 1.7568 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6048 7.8997 1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2238 5.8300 2.6182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0610 4.6147 -0.2434 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4249 5.9241 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0208 4.7973 1.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9857 4.3687 2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6461 5.1934 2.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3398 2.9416 2.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 2.7016 2.0482 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2534 1.5261 2.7491 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 0.2373 2.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 -0.7157 2.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3719 -0.2955 2.8611 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2284 -1.2614 1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 -2.3499 1.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 -3.2450 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 -4.4356 1.2817 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0022509 (FR901451)
Mrv1652307042108083D
170176 0 0 0 0 999 V2000
-4.8700 2.1826 -4.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2469 3.5980 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0864 1.6597 3.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 0.4308 2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6511 -0.6595 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 -1.4755 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.1477 -1.7556 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8865 0.4325 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5309 0.5504 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6315 1.7468 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0110 4.3031 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3978 5.5762 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8561 4.9458 2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4866 3.0735 4.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7610 0.8519 3.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3272 0.3942 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9137 1.9405 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1006 -5.1002 -2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5089 -6.2107 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1050 -2.6097 6.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5565 -3.2811 5.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
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48 43 1 0 0 0 0
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1 94 1 0 0 0 0
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87168 1 0 0 0 0
88169 1 6 0 0 0
91170 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022509
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(OC(=O)C3([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])OC(=O)C2([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C60H79N13O18/c1-29(2)21-37-51(79)64-36-17-10-11-19-62-45(75)24-42(60(88)89)70-54(82)39-25-46(76)90-28-43(71-56(84)44-18-12-20-73(44)59(87)41(69-50(36)78)22-32-13-6-5-7-14-32)55(83)67-40(26-47(77)91-31(4)49(58(86)68-37)72-57(85)48(61)30(3)74)53(81)65-38(52(80)66-39)23-33-27-63-35-16-9-8-15-34(33)35/h5-9,13-16,27,29-31,36-44,48-49,63,74H,10-12,17-26,28,61H2,1-4H3,(H,62,75)(H,64,79)(H,65,81)(H,66,80)(H,67,83)(H,68,86)(H,69,78)(H,70,82)(H,71,84)(H,72,85)(H,88,89)/t30-,31-,36+,37+,38-,39+,40-,41+,42-,43-,44+,48-,49-/m1/s1
> <INCHI_KEY>
IGCVJULNJMQDMD-UHFFFAOYSA-N
> <FORMULA>
C60H79N13O18
> <MOLECULAR_WEIGHT>
1270.365
> <EXACT_MASS>
1269.566602756
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
127.50034982409329
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,6R,9S,15S,18S,21S,24R,25R,29R,32R,37R)-24-[(2R,3R)-2-amino-3-hydroxybutanamido]-15-benzyl-32-[(1H-indol-3-yl)methyl]-25-methyl-21-(2-methylpropyl)-3,8,14,17,20,23,27,30,33,35,39,46-dodecaoxo-4,26-dioxa-7,13,16,19,22,31,34,36,40,45-decaazatetracyclo[16.16.10.2^{6,29}.0^{9,13}]hexatetracontane-37-carboxylic acid
> <ALOGPS_LOGP>
-2.17
> <JCHEM_LOGP>
-6.266271164938337
> <ALOGPS_LOGS>
-3.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.22893758054175
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2815676515642367
> <JCHEM_PKA_STRONGEST_BASIC>
7.620046802375508
> <JCHEM_POLAR_SURFACE_AREA>
463.24999999999983
> <JCHEM_REFRACTIVITY>
313.8613000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.33e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,6R,9S,15S,18S,21S,24R,25R,29R,32R,37R)-24-[(2R,3R)-2-amino-3-hydroxybutanamido]-15-benzyl-32-(1H-indol-3-ylmethyl)-25-methyl-21-(2-methylpropyl)-3,8,14,17,20,23,27,30,33,35,39,46-dodecaoxo-4,26-dioxa-7,13,16,19,22,31,34,36,40,45-decaazatetracyclo[16.16.10.2^{6,29}.0^{9,13}]hexatetracontane-37-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022509 (FR901451)
RDKit 3D
170176 0 0 0 0 0 0 0 0999 V2000
-4.8700 2.1826 -4.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 3.0680 -3.3400 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7401 3.9523 -3.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0928 2.4007 -2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 1.5521 -2.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7029 2.3220 -2.5192 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 3.5880 -2.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0026 4.4431 -2.9761 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3430 4.1093 -0.7188 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3729 5.2280 -0.6101 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1890 6.1170 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3264 7.2847 -1.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4292 5.8443 0.3921 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6047 6.2723 -0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2386 6.3902 1.7568 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6048 7.8997 1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2238 5.8300 2.6182 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0610 4.6147 -0.2434 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4249 5.9241 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0208 4.7973 1.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9857 4.3687 2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6461 5.1934 2.6867 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3398 2.9416 2.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 2.7016 2.0482 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2534 1.5261 2.7491 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 0.2373 2.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 -0.7157 2.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3719 -0.2955 2.8611 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2284 -1.2614 1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0646 -2.3499 1.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 -3.2450 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6637 -4.4356 1.2817 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7860 -2.8015 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2584 -2.5816 -0.6652 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5557 -1.4697 -1.5329 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2242 -0.1392 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4812 0.3441 -2.3846 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5836 0.8966 -0.4220 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8879 1.4694 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5223 2.5200 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5219 3.8575 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2365 4.5557 0.2812 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7306 3.6994 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4989 3.9755 2.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8632 2.9174 3.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4480 1.6438 2.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6668 1.4150 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2777 2.4477 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 1.9123 -0.3331 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 2.8355 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3969 4.0804 0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7441 -3.8798 -1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3848 -4.6890 -0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5297 -4.2702 -2.5912 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6405 -3.6978 -3.5507 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3903 -3.3252 -4.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5963 -3.0205 -4.7776 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 -3.3295 -6.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4833 -4.5692 -3.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3963 -3.6789 -4.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6538 -2.4598 -4.7734 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0721 -4.0968 -4.6672 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7372 -4.8021 -3.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1466 -4.1868 -3.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 -2.6935 -3.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1317 -2.5245 -1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4388 -1.8204 -1.5846 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7285 -0.8412 -2.6139 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0488 0.3471 -2.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4776 0.4310 -4.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5849 -1.3121 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5229 -0.3978 -0.1545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8968 -1.6677 0.9556 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 -2.8530 1.8032 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9403 -3.8722 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1543 -5.0665 2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3389 -6.1566 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6354 -7.2291 2.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7273 -7.1777 3.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5181 -6.0644 3.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2411 -4.9976 2.9436 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 -3.4818 2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1130 -3.9320 0.9946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0324 -3.6403 3.2497 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3751 -4.7736 3.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 -4.5654 5.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4727 -3.2136 5.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8682 -2.5322 4.1698 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5219 -2.1510 4.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2628 -3.0273 5.0362 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1674 -0.9335 4.1420 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0707 1.1407 -4.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1302 2.1270 -5.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8502 2.4875 -4.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6884 3.7476 -3.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1096 3.6084 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3832 5.0097 -2.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4812 3.8738 -3.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9544 1.6934 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1269 3.1042 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6417 1.2891 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0994 1.8354 -3.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6758 3.3496 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4944 4.7323 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6139 -0.3507 4.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
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91170 1 0
M END
PDB for NP0022509 (FR901451)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 -4.870 2.183 -4.487 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.507 3.068 -3.340 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.740 3.952 -3.017 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.093 2.401 -2.084 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.882 1.552 -2.109 0.00 0.00 C+0 HETATM 6 N UNK 0 -1.703 2.322 -2.519 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.363 3.588 -2.067 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.003 4.443 -2.976 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.343 4.109 -0.719 0.00 0.00 C+0 HETATM 10 N UNK 0 -2.373 5.228 -0.610 0.00 0.00 N+0 HETATM 11 C UNK 0 -3.189 6.117 -0.525 0.00 0.00 C+0 HETATM 12 O UNK 0 -3.326 7.285 -1.029 0.00 0.00 O+0 HETATM 13 C UNK 0 -4.429 5.844 0.392 0.00 0.00 C+0 HETATM 14 N UNK 0 -5.605 6.272 -0.295 0.00 0.00 N+0 HETATM 15 C UNK 0 -4.239 6.390 1.757 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.605 7.900 1.728 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.224 5.830 2.618 0.00 0.00 O+0 HETATM 18 C UNK 0 -0.061 4.615 -0.243 0.00 0.00 C+0 HETATM 19 C UNK 0 0.425 5.924 -0.822 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.021 4.797 1.182 0.00 0.00 O+0 HETATM 21 C UNK 0 0.986 4.369 2.007 0.00 0.00 C+0 HETATM 22 O UNK 0 1.646 5.193 2.687 0.00 0.00 O+0 HETATM 23 C UNK 0 1.340 2.942 2.144 0.00 0.00 C+0 HETATM 24 C UNK 0 2.838 2.702 2.048 0.00 0.00 C+0 HETATM 25 N UNK 0 3.253 1.526 2.749 0.00 0.00 N+0 HETATM 26 C UNK 0 2.749 0.237 2.735 0.00 0.00 C+0 HETATM 27 O UNK 0 3.610 -0.716 2.583 0.00 0.00 O+0 HETATM 28 C UNK 0 1.372 -0.296 2.861 0.00 0.00 C+0 HETATM 29 C UNK 0 1.228 -1.261 1.685 0.00 0.00 C+0 HETATM 30 O UNK 0 2.065 -2.350 1.942 0.00 0.00 O+0 HETATM 31 C UNK 0 2.506 -3.245 0.967 0.00 0.00 C+0 HETATM 32 O UNK 0 2.664 -4.436 1.282 0.00 0.00 O+0 HETATM 33 C UNK 0 2.786 -2.801 -0.417 0.00 0.00 C+0 HETATM 34 C UNK 0 4.258 -2.582 -0.665 0.00 0.00 C+0 HETATM 35 N UNK 0 4.556 -1.470 -1.533 0.00 0.00 N+0 HETATM 36 C UNK 0 4.224 -0.139 -1.446 0.00 0.00 C+0 HETATM 37 O UNK 0 3.481 0.344 -2.385 0.00 0.00 O+0 HETATM 38 C UNK 0 4.584 0.897 -0.422 0.00 0.00 C+0 HETATM 39 C UNK 0 5.888 1.469 -1.010 0.00 0.00 C+0 HETATM 40 C UNK 0 6.522 2.520 -0.267 0.00 0.00 C+0 HETATM 41 C UNK 0 6.522 3.857 -0.603 0.00 0.00 C+0 HETATM 42 N UNK 0 7.237 4.556 0.281 0.00 0.00 N+0 HETATM 43 C UNK 0 7.731 3.699 1.231 0.00 0.00 C+0 HETATM 44 C UNK 0 8.499 3.975 2.316 0.00 0.00 C+0 HETATM 45 C UNK 0 8.863 2.917 3.135 0.00 0.00 C+0 HETATM 46 C UNK 0 8.448 1.644 2.829 0.00 0.00 C+0 HETATM 47 C UNK 0 7.667 1.415 1.714 0.00 0.00 C+0 HETATM 48 C UNK 0 7.278 2.448 0.871 0.00 0.00 C+0 HETATM 49 N UNK 0 3.559 1.912 -0.333 0.00 0.00 N+0 HETATM 50 C UNK 0 3.269 2.836 0.653 0.00 0.00 C+0 HETATM 51 O UNK 0 3.397 4.080 0.306 0.00 0.00 O+0 HETATM 52 C UNK 0 4.744 -3.880 -1.256 0.00 0.00 C+0 HETATM 53 O UNK 0 5.385 -4.689 -0.536 0.00 0.00 O+0 HETATM 54 N UNK 0 4.530 -4.270 -2.591 0.00 0.00 N+0 HETATM 55 C UNK 0 3.640 -3.698 -3.551 0.00 0.00 C+0 HETATM 56 C UNK 0 4.390 -3.325 -4.813 0.00 0.00 C+0 HETATM 57 O UNK 0 5.596 -3.021 -4.778 0.00 0.00 O+0 HETATM 58 O UNK 0 3.722 -3.329 -6.036 0.00 0.00 O+0 HETATM 59 C UNK 0 2.483 -4.569 -3.952 0.00 0.00 C+0 HETATM 60 C UNK 0 1.396 -3.679 -4.476 0.00 0.00 C+0 HETATM 61 O UNK 0 1.654 -2.460 -4.773 0.00 0.00 O+0 HETATM 62 N UNK 0 0.072 -4.097 -4.667 0.00 0.00 N+0 HETATM 63 C UNK 0 -0.737 -4.802 -3.670 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.147 -4.187 -3.724 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.058 -2.693 -3.384 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.132 -2.525 -1.854 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.439 -1.820 -1.585 0.00 0.00 C+0 HETATM 68 N UNK 0 -3.728 -0.841 -2.614 0.00 0.00 N+0 HETATM 69 C UNK 0 -3.049 0.347 -2.919 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.478 0.431 -4.075 0.00 0.00 O+0 HETATM 71 C UNK 0 -3.585 -1.312 -0.195 0.00 0.00 C+0 HETATM 72 O UNK 0 -4.523 -0.398 -0.155 0.00 0.00 O+0 HETATM 73 N UNK 0 -2.897 -1.668 0.956 0.00 0.00 N+0 HETATM 74 C UNK 0 -3.033 -2.853 1.803 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.940 -3.872 1.209 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.154 -5.066 2.069 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.339 -6.157 1.984 0.00 0.00 C+0 HETATM 78 C UNK 0 -3.635 -7.229 2.821 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.727 -7.178 3.705 0.00 0.00 C+0 HETATM 80 C UNK 0 -5.518 -6.064 3.761 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.241 -4.998 2.944 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.709 -3.482 2.030 0.00 0.00 C+0 HETATM 83 O UNK 0 -1.113 -3.932 0.995 0.00 0.00 O+0 HETATM 84 N UNK 0 -1.032 -3.640 3.250 0.00 0.00 N+0 HETATM 85 C UNK 0 -0.375 -4.774 3.930 0.00 0.00 C+0 HETATM 86 C UNK 0 -0.795 -4.565 5.346 0.00 0.00 C+0 HETATM 87 C UNK 0 -1.473 -3.214 5.435 0.00 0.00 C+0 HETATM 88 C UNK 0 -0.868 -2.532 4.170 0.00 0.00 C+0 HETATM 89 C UNK 0 0.522 -2.151 4.444 0.00 0.00 C+0 HETATM 90 O UNK 0 1.263 -3.027 5.036 0.00 0.00 O+0 HETATM 91 N UNK 0 1.167 -0.934 4.142 0.00 0.00 N+0 HETATM 92 H UNK 0 -5.071 1.141 -4.138 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.130 2.127 -5.281 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.850 2.487 -4.950 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.688 3.748 -3.740 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.110 3.608 -2.045 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.383 5.010 -2.846 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.481 3.874 -3.823 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.954 1.693 -1.827 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.127 3.104 -1.195 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.642 1.289 -1.030 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.099 1.835 -3.237 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.676 3.350 0.047 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.583 5.874 -1.529 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.494 4.732 0.494 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.225 5.449 -0.477 0.00 0.00 H+0 HETATM 107 H UNK 0 -6.155 6.861 0.368 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.279 6.290 2.190 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.930 8.436 2.370 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.513 8.226 0.674 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.635 7.982 2.090 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.761 5.310 3.285 0.00 0.00 H+0 HETATM 113 H UNK 0 0.711 3.811 -0.454 0.00 0.00 H+0 HETATM 114 H UNK 0 1.490 6.023 -0.506 0.00 0.00 H+0 HETATM 115 H UNK 0 0.425 5.888 -1.909 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.136 6.770 -0.370 0.00 0.00 H+0 HETATM 117 H UNK 0 0.968 2.656 3.154 0.00 0.00 H+0 HETATM 118 H UNK 0 0.860 2.414 1.307 0.00 0.00 H+0 HETATM 119 H UNK 0 3.247 3.598 2.618 0.00 0.00 H+0 HETATM 120 H UNK 0 4.086 1.660 3.391 0.00 0.00 H+0 HETATM 121 H UNK 0 0.574 0.431 2.725 0.00 0.00 H+0 HETATM 122 H UNK 0 1.651 -0.660 0.809 0.00 0.00 H+0 HETATM 123 H UNK 0 0.196 -1.476 1.433 0.00 0.00 H+0 HETATM 124 H UNK 0 2.220 -1.894 -0.636 0.00 0.00 H+0 HETATM 125 H UNK 0 2.345 -3.616 -1.081 0.00 0.00 H+0 HETATM 126 H UNK 0 4.835 -2.426 0.282 0.00 0.00 H+0 HETATM 127 H UNK 0 5.148 -1.756 -2.386 0.00 0.00 H+0 HETATM 128 H UNK 0 4.886 0.433 0.503 0.00 0.00 H+0 HETATM 129 H UNK 0 6.531 0.550 -1.156 0.00 0.00 H+0 HETATM 130 H UNK 0 5.632 1.747 -2.072 0.00 0.00 H+0 HETATM 131 H UNK 0 6.011 4.303 -1.488 0.00 0.00 H+0 HETATM 132 H UNK 0 7.398 5.576 0.276 0.00 0.00 H+0 HETATM 133 H UNK 0 8.856 4.946 2.617 0.00 0.00 H+0 HETATM 134 H UNK 0 9.487 3.074 4.016 0.00 0.00 H+0 HETATM 135 H UNK 0 8.761 0.852 3.487 0.00 0.00 H+0 HETATM 136 H UNK 0 7.327 0.394 1.471 0.00 0.00 H+0 HETATM 137 H UNK 0 2.914 1.940 -1.212 0.00 0.00 H+0 HETATM 138 H UNK 0 5.101 -5.100 -2.976 0.00 0.00 H+0 HETATM 139 H UNK 0 3.189 -2.731 -3.187 0.00 0.00 H+0 HETATM 140 H UNK 0 3.615 -4.245 -6.502 0.00 0.00 H+0 HETATM 141 H UNK 0 2.757 -5.374 -4.667 0.00 0.00 H+0 HETATM 142 H UNK 0 2.079 -5.010 -3.015 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.430 -3.909 -5.573 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.404 -4.674 -2.644 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.843 -5.878 -3.905 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.784 -4.718 -3.031 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.500 -4.329 -4.771 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.935 -2.262 -3.898 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.146 -2.274 -3.805 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.075 -3.529 -1.460 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.247 -1.880 -1.602 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.207 -2.630 -1.663 0.00 0.00 H+0 HETATM 153 H UNK 0 -4.581 -1.035 -3.263 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.151 -1.012 1.355 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.489 -2.506 2.776 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.556 -4.199 0.194 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.921 -3.397 1.025 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.509 -6.211 1.316 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.005 -8.094 2.755 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.896 -8.043 4.316 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.359 -5.995 4.422 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.855 -4.107 2.974 0.00 0.00 H+0 HETATM 163 H UNK 0 0.710 -4.798 3.749 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.752 -5.760 3.564 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.605 -5.309 5.593 0.00 0.00 H+0 HETATM 166 H UNK 0 0.011 -4.654 6.094 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.105 -2.610 6.258 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.557 -3.281 5.305 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.516 -1.673 3.890 0.00 0.00 H+0 HETATM 170 H UNK 0 1.614 -0.351 4.949 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 4 95 CONECT 3 2 96 97 98 CONECT 4 2 5 99 100 CONECT 5 4 6 69 101 CONECT 6 5 7 102 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 18 103 CONECT 10 9 11 104 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 105 CONECT 14 13 106 107 CONECT 15 13 16 17 108 CONECT 16 15 109 110 111 CONECT 17 15 112 CONECT 18 9 19 20 113 CONECT 19 18 114 115 116 CONECT 20 18 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 117 118 CONECT 24 23 25 50 119 CONECT 25 24 26 120 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 91 121 CONECT 29 28 30 122 123 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 124 125 CONECT 34 33 35 52 126 CONECT 35 34 36 127 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 49 128 CONECT 39 38 40 129 130 CONECT 40 39 41 48 CONECT 41 40 42 131 CONECT 42 41 43 132 CONECT 43 42 44 48 CONECT 44 43 45 133 CONECT 45 44 46 134 CONECT 46 45 47 135 CONECT 47 46 48 136 CONECT 48 47 40 43 CONECT 49 38 50 137 CONECT 50 49 51 24 CONECT 51 50 CONECT 52 34 53 54 CONECT 53 52 CONECT 54 52 55 138 CONECT 55 54 56 59 139 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 140 CONECT 59 55 60 141 142 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 143 CONECT 63 62 64 144 145 CONECT 64 63 65 146 147 CONECT 65 64 66 148 149 CONECT 66 65 67 150 151 CONECT 67 66 68 71 152 CONECT 68 67 69 153 CONECT 69 68 70 5 CONECT 70 69 CONECT 71 67 72 73 CONECT 72 71 CONECT 73 71 74 154 CONECT 74 73 75 82 155 CONECT 75 74 76 156 157 CONECT 76 75 77 81 CONECT 77 76 78 158 CONECT 78 77 79 159 CONECT 79 78 80 160 CONECT 80 79 81 161 CONECT 81 80 76 162 CONECT 82 74 83 84 CONECT 83 82 CONECT 84 82 85 88 CONECT 85 84 86 163 164 CONECT 86 85 87 165 166 CONECT 87 86 88 167 168 CONECT 88 87 89 84 169 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 28 170 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 3 CONECT 97 3 CONECT 98 3 CONECT 99 4 CONECT 100 4 CONECT 101 5 CONECT 102 6 CONECT 103 9 CONECT 104 10 CONECT 105 13 CONECT 106 14 CONECT 107 14 CONECT 108 15 CONECT 109 16 CONECT 110 16 CONECT 111 16 CONECT 112 17 CONECT 113 18 CONECT 114 19 CONECT 115 19 CONECT 116 19 CONECT 117 23 CONECT 118 23 CONECT 119 24 CONECT 120 25 CONECT 121 28 CONECT 122 29 CONECT 123 29 CONECT 124 33 CONECT 125 33 CONECT 126 34 CONECT 127 35 CONECT 128 38 CONECT 129 39 CONECT 130 39 CONECT 131 41 CONECT 132 42 CONECT 133 44 CONECT 134 45 CONECT 135 46 CONECT 136 47 CONECT 137 49 CONECT 138 54 CONECT 139 55 CONECT 140 58 CONECT 141 59 CONECT 142 59 CONECT 143 62 CONECT 144 63 CONECT 145 63 CONECT 146 64 CONECT 147 64 CONECT 148 65 CONECT 149 65 CONECT 150 66 CONECT 151 66 CONECT 152 67 CONECT 153 68 CONECT 154 73 CONECT 155 74 CONECT 156 75 CONECT 157 75 CONECT 158 77 CONECT 159 78 CONECT 160 79 CONECT 161 80 CONECT 162 81 CONECT 163 85 CONECT 164 85 CONECT 165 86 CONECT 166 86 CONECT 167 87 CONECT 168 87 CONECT 169 88 CONECT 170 91 MASTER 0 0 0 0 0 0 0 0 170 0 352 0 END SMILES for NP0022509 (FR901451)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@]([H])(OC(=O)C3([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])OC(=O)C2([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12 INCHI for NP0022509 (FR901451)InChI=1S/C60H79N13O18/c1-29(2)21-37-51(79)64-36-17-10-11-19-62-45(75)24-42(60(88)89)70-54(82)39-25-46(76)90-28-43(71-56(84)44-18-12-20-73(44)59(87)41(69-50(36)78)22-32-13-6-5-7-14-32)55(83)67-40(26-47(77)91-31(4)49(58(86)68-37)72-57(85)48(61)30(3)74)53(81)65-38(52(80)66-39)23-33-27-63-35-16-9-8-15-34(33)35/h5-9,13-16,27,29-31,36-44,48-49,63,74H,10-12,17-26,28,61H2,1-4H3,(H,62,75)(H,64,79)(H,65,81)(H,66,80)(H,67,83)(H,68,86)(H,69,78)(H,70,82)(H,71,84)(H,72,85)(H,88,89)/t30-,31-,36+,37+,38-,39+,40-,41+,42-,43-,44+,48-,49-/m1/s1 3D Structure for NP0022509 (FR901451) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H79N13O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1270.3650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1269.56660 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,6R,9S,15S,18S,21S,24R,25R,29R,32R,37R)-24-[(2R,3R)-2-amino-3-hydroxybutanamido]-15-benzyl-32-[(1H-indol-3-yl)methyl]-25-methyl-21-(2-methylpropyl)-3,8,14,17,20,23,27,30,33,35,39,46-dodecaoxo-4,26-dioxa-7,13,16,19,22,31,34,36,40,45-decaazatetracyclo[16.16.10.2^{6,29}.0^{9,13}]hexatetracontane-37-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,6R,9S,15S,18S,21S,24R,25R,29R,32R,37R)-24-[(2R,3R)-2-amino-3-hydroxybutanamido]-15-benzyl-32-(1H-indol-3-ylmethyl)-25-methyl-21-(2-methylpropyl)-3,8,14,17,20,23,27,30,33,35,39,46-dodecaoxo-4,26-dioxa-7,13,16,19,22,31,34,36,40,45-decaazatetracyclo[16.16.10.2^{6,29}.0^{9,13}]hexatetracontane-37-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC1NC(=O)C(NC(=O)C(N)C(C)O)C(C)OC(=O)CC2NC(=O)C3COC(=O)CC(NC(=O)C(CC4=CNC5=CC=CC=C45)NC2=O)C(=O)NC(CC(=O)NCCCCC(NC1=O)C(=O)NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(=O)N3)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H79N13O18/c1-29(2)21-37-51(79)64-36-17-10-11-19-62-45(75)24-42(60(88)89)70-54(82)39-25-46(76)90-28-43(71-56(84)44-18-12-20-73(44)59(87)41(69-50(36)78)22-32-13-6-5-7-14-32)55(83)67-40(26-47(77)91-31(4)49(58(86)68-37)72-57(85)48(61)30(3)74)53(81)65-38(52(80)66-39)23-33-27-63-35-16-9-8-15-34(33)35/h5-9,13-16,27,29-31,36-44,48-49,63,74H,10-12,17-26,28,61H2,1-4H3,(H,62,75)(H,64,79)(H,65,81)(H,66,80)(H,67,83)(H,68,86)(H,69,78)(H,70,82)(H,71,84)(H,72,85)(H,88,89) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IGCVJULNJMQDMD-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 | NPA017557 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8095716 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 9920078 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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