Showing NP-Card for Herbicolin A (NP0022160)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:23:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:38:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022160 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Herbicolin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Herbicolin A is found in Erwinia and Pantoea agglomerans. It was first documented in 1980 (PMID: 7410203). Based on a literature review very few articles have been published on (3R)-N-[(1Z)-1-{[(3S,6R,12R,18S,21R,24R,25S)-3-(3-carbamimidamidopropyl)-5,11,14,17,20,23-hexahydroxy-12-[2-(C-hydroxycarbonimidoyl)ethyl]-6-[(1R)-1-hydroxyethyl]-21-[(1S)-1-hydroxyethyl]-7,25-dimethyl-18-(2-methylpropyl)-2,8-dioxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,10,13,16,19,22-hexaen-24-yl]-C-hydroxycarbonimidoyl}prop-1-en-1-yl]-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetradecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022160 (Herbicolin A)
Mrv1652307042108043D
192193 0 0 0 0 999 V2000
3.0684 3.1219 -2.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 2.4502 -1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1571 1.2030 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 0.5124 -1.9375 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3178 0.1280 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1037 0.4389 0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5706 -0.6174 -1.2520 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6296 -0.4315 -0.1574 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7828 -1.3824 -0.5699 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3092 -1.0732 -1.9160 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4823 -1.7892 -2.4440 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8200 -1.6092 -1.8932 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1196 -1.9341 -0.4872 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8833 -3.3602 -0.0729 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2251 -3.5982 1.3539 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5157 -3.2857 1.8975 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7949 -3.8374 1.5722 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4250 -3.6932 0.2531 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8243 -4.3260 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0332 0.8020 -0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9957 1.8741 0.5714 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5571 3.0429 -0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6317 3.5020 -0.8734 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0949 4.4321 -1.9237 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1262 4.9199 -2.7415 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5297 4.3429 0.0644 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8367 4.2080 -0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4321 3.6830 1.4551 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6667 3.9814 2.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3127 2.1927 1.2956 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3993 1.7463 0.5754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1950 0.5015 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4305 -0.7242 -0.4228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0106 1.1015 -0.2823 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9667 0.3445 0.5316 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3051 -0.0033 1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2028 0.9526 2.4736 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 -1.3053 2.3808 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 -2.2751 2.5386 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9602 -3.0836 3.8151 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3819 -3.7397 3.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9320 -4.0490 4.0674 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3712 -3.1995 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 -3.4435 0.7975 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5086 -3.8007 0.8601 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7664 -3.2462 0.4256 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0863 -3.7744 -0.9386 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1937 -5.2383 -1.1210 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2380 -5.9764 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5575 -5.4508 -2.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8405 -3.3013 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5401 -3.9523 2.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1208 -2.7481 1.3719 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1275 -2.8255 0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1239 -1.6657 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0542 -0.9705 -0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1958 -1.3125 -1.3732 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5484 -0.9616 -1.0149 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5856 -1.9556 -1.4527 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4290 -3.3319 -0.8952 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4972 -4.2317 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5338 -5.5887 -0.9633 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.3745 -3.7860 -2.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9428 0.3358 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4065 0.5254 -2.8312 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8242 1.2791 -1.1324 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.7090 1.7308 0.2350 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9976 3.0064 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7422 4.0414 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5828 3.2229 0.3774 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0992 4.4108 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8655 2.3244 1.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2487 2.6644 2.6384 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6756 3.9787 3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5870 2.5438 2.8693 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4641 2.0535 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1258 1.2384 2.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3593 2.3598 0.2758 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 2.1872 -1.0952 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9070 3.4164 -1.9042 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9622 4.4938 -1.5959 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0823 5.2879 -0.3549 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0398 6.3566 -0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 7.5108 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7027 7.7431 0.5171 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4673 8.5987 0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7273 1.4188 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3407 1.4724 -2.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1433 0.8004 -0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 1.1220 0.6990 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7989 0.8650 2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7263 2.3847 -3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5615 3.9538 -2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4834 3.5758 -3.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1181 2.9722 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5617 0.2771 -2.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3494 -1.6906 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9447 -0.2966 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1299 -0.8630 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4663 -1.5328 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2251 -2.3755 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4788 -1.3011 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4111 0.0559 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2893 -2.9159 -2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5152 -1.5437 -3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2712 -0.5950 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5128 -2.2966 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2687 -1.7889 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6722 -1.2595 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1672 -4.0840 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7024 -3.5091 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4217 -3.0710 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9313 -4.6944 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4283 -3.3213 3.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6343 -2.1113 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5515 -3.4810 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8013 -4.9767 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5106 -4.0590 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5519 -2.5775 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2035 -5.1991 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6675 -4.7772 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2980 -3.6381 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2976 1.7478 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1877 2.6694 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5276 5.2853 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4071 3.8947 -2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9456 4.3550 -2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2011 5.3659 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4943 4.0799 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6140 4.1637 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1364 3.1586 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3207 1.7184 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0524 1.3573 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2280 2.0872 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1471 -0.5828 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7357 -1.6328 2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 -1.8442 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9728 -2.3716 4.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3219 -4.8331 4.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0555 -3.3061 4.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9050 -3.6310 2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6884 -4.8964 3.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4715 -4.8760 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5293 -2.1280 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9739 -3.3033 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2322 -3.3783 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2176 -5.7668 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8913 -7.0446 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2309 -5.9750 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3132 -5.5929 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6859 -5.3419 -3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1227 -6.4012 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2799 -4.6492 -2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4174 -2.1679 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1713 -2.8276 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1127 -3.8010 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0011 -1.2698 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6666 -0.8582 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5996 -1.6045 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6493 -1.9983 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4484 -3.7622 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4441 -3.2708 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7010 -6.3792 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3852 -5.8364 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5739 1.6520 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7839 1.9117 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2764 0.9087 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1814 4.2320 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7971 5.2693 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3753 1.3009 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7356 1.8737 3.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5660 3.9942 3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9710 4.2116 4.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0080 4.8398 2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7878 1.9257 3.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5061 2.7967 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8052 1.5090 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9359 3.9170 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7099 3.1180 -3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 4.1592 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 5.2529 -2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0505 5.8358 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9032 4.7870 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9476 7.5792 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4406 8.0811 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3485 9.2222 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 8.7851 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9019 2.2101 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 0.1368 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9956 0.5421 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1880 1.8189 2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
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12 13 1 0 0 0 0
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3 32 1 0 0 0 0
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84 85 1 0 0 0 0
84 86 1 0 0 0 0
79 87 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
30 21 1 0 0 0 0
90 35 1 0 0 0 0
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2 95 1 0 0 0 0
4 96 1 0 0 0 0
7 97 1 0 0 0 0
7 98 1 0 0 0 0
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16115 1 0 0 0 0
17116 1 0 0 0 0
17117 1 0 0 0 0
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21123 1 1 0 0 0
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25127 1 0 0 0 0
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27129 1 0 0 0 0
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30132 1 1 0 0 0
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42142 1 0 0 0 0
45143 1 0 0 0 0
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86188 1 0 0 0 0
90189 1 1 0 0 0
91190 1 0 0 0 0
91191 1 0 0 0 0
91192 1 0 0 0 0
M END
3D MOL for NP0022160 (Herbicolin A)
RDKit 3D
192193 0 0 0 0 0 0 0 0999 V2000
3.0684 3.1219 -2.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 2.4502 -1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1571 1.2030 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 0.5124 -1.9375 N 0 0 0 0 0 0 0 0 0 0 0 0
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91191 1 0
91192 1 0
M END
3D SDF for NP0022160 (Herbicolin A)
Mrv1652307042108043D
192193 0 0 0 0 999 V2000
3.0684 3.1219 -2.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 2.4502 -1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1571 1.2030 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 0.5124 -1.9375 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3178 0.1280 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1037 0.4389 0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5706 -0.6174 -1.2520 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6296 -0.4315 -0.1574 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7828 -1.3824 -0.5699 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3092 -1.0732 -1.9160 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4823 -1.7892 -2.4440 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8200 -1.6092 -1.8932 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1196 -1.9341 -0.4872 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8833 -3.3602 -0.0729 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2251 -3.5982 1.3539 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5157 -3.2857 1.8975 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7949 -3.8374 1.5722 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4250 -3.6932 0.2531 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8243 -4.3260 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0332 0.8020 -0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9957 1.8741 0.5714 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5571 3.0429 -0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6317 3.5020 -0.8734 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0949 4.4321 -1.9237 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1262 4.9199 -2.7415 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5297 4.3429 0.0644 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8367 4.2080 -0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4321 3.6830 1.4551 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6667 3.9814 2.0803 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3127 2.1927 1.2956 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3993 1.7463 0.5754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1950 0.5015 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4305 -0.7242 -0.4228 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0106 1.1015 -0.2823 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9667 0.3445 0.5316 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3051 -0.0033 1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2028 0.9526 2.4736 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3819 -3.7397 3.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7664 -3.2462 0.4256 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0863 -3.7744 -0.9386 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.8405 -3.3013 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1275 -2.8255 0.3558 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1239 -1.6657 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0542 -0.9705 -0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1958 -1.3125 -1.3732 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5484 -0.9616 -1.0149 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5856 -1.9556 -1.4527 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4290 -3.3319 -0.8952 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4972 -4.2317 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5338 -5.5887 -0.9633 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.3745 -3.7860 -2.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9428 0.3358 -1.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4065 0.5254 -2.8312 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8242 1.2791 -1.1324 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.7090 1.7308 0.2350 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9976 3.0064 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7422 4.0414 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5828 3.2229 0.3774 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0992 4.4108 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8655 2.3244 1.1574 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2487 2.6644 2.6384 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6756 3.9787 3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5870 2.5438 2.8693 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4641 2.0535 1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1258 1.2384 2.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3593 2.3598 0.2758 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 2.1872 -1.0952 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9070 3.4164 -1.9042 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9622 4.4938 -1.5959 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0823 5.2879 -0.3549 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0398 6.3566 -0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3797 7.5108 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7027 7.7431 0.5171 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4673 8.5987 0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7273 1.4188 -1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3407 1.4724 -2.5274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1433 0.8004 -0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 1.1220 0.6990 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7989 0.8650 2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7263 2.3847 -3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5615 3.9538 -2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4834 3.5758 -3.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1181 2.9722 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5617 0.2771 -2.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3494 -1.6906 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9447 -0.2966 -2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1299 -0.8630 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4663 -1.5328 0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2251 -2.3755 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4788 -1.3011 -2.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4111 0.0559 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2893 -2.9159 -2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5152 -1.5437 -3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2712 -0.5950 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5128 -2.2966 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2687 -1.7889 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6722 -1.2595 0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1672 -4.0840 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7024 -3.5091 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4217 -3.0710 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9313 -4.6944 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4283 -3.3213 3.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6343 -2.1113 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5515 -3.4810 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8013 -4.9767 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5106 -4.0590 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5519 -2.5775 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2035 -5.1991 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6675 -4.7772 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2980 -3.6381 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2976 1.7478 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1877 2.6694 -1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5276 5.2853 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4071 3.8947 -2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9456 4.3550 -2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2011 5.3659 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4943 4.0799 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6140 4.1637 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1364 3.1586 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3207 1.7184 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0524 1.3573 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2280 2.0872 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1471 -0.5828 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7357 -1.6328 2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 -1.8442 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9728 -2.3716 4.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3219 -4.8331 4.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0555 -3.3061 4.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9050 -3.6310 2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6884 -4.8964 3.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4715 -4.8760 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5293 -2.1280 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9739 -3.3033 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2322 -3.3783 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2176 -5.7668 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8913 -7.0446 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2309 -5.9750 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3132 -5.5929 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6859 -5.3419 -3.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1227 -6.4012 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2799 -4.6492 -2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4174 -2.1679 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1713 -2.8276 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1127 -3.8010 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0011 -1.2698 -2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6666 -0.8582 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5996 -1.6045 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6493 -1.9983 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4484 -3.7622 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4441 -3.2708 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7010 -6.3792 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3852 -5.8364 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5739 1.6520 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7839 1.9117 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2764 0.9087 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1814 4.2320 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7971 5.2693 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1271 4.7254 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3753 1.3009 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7356 1.8737 3.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5660 3.9942 3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9710 4.2116 4.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0080 4.8398 2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7878 1.9257 3.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5061 2.7967 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8052 1.5090 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9359 3.9170 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7099 3.1180 -3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 4.1592 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0684 5.2529 -2.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0505 5.8358 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9032 4.7870 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9476 7.5792 1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4406 8.0811 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3485 9.2222 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 8.7851 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9019 2.2101 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 0.1368 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9956 0.5421 2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1880 1.8189 2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
8 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
3 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
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
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
39 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
46 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 2 0 0 0 0
58 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
72 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 3 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
79 87 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
30 21 1 0 0 0 0
90 35 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 0 0 0 0
4 96 1 0 0 0 0
7 97 1 0 0 0 0
7 98 1 0 0 0 0
8 99 1 1 0 0 0
9100 1 0 0 0 0
9101 1 0 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
11104 1 0 0 0 0
11105 1 0 0 0 0
12106 1 0 0 0 0
12107 1 0 0 0 0
13108 1 0 0 0 0
13109 1 0 0 0 0
14110 1 0 0 0 0
14111 1 0 0 0 0
15112 1 0 0 0 0
15113 1 0 0 0 0
16114 1 0 0 0 0
16115 1 0 0 0 0
17116 1 0 0 0 0
17117 1 0 0 0 0
18118 1 0 0 0 0
18119 1 0 0 0 0
19120 1 0 0 0 0
19121 1 0 0 0 0
19122 1 0 0 0 0
21123 1 1 0 0 0
23124 1 6 0 0 0
24125 1 0 0 0 0
24126 1 0 0 0 0
25127 1 0 0 0 0
26128 1 1 0 0 0
27129 1 0 0 0 0
28130 1 1 0 0 0
29131 1 0 0 0 0
30132 1 1 0 0 0
31133 1 0 0 0 0
34134 1 0 0 0 0
35135 1 6 0 0 0
38136 1 0 0 0 0
39137 1 1 0 0 0
40138 1 1 0 0 0
41139 1 0 0 0 0
41140 1 0 0 0 0
41141 1 0 0 0 0
42142 1 0 0 0 0
45143 1 0 0 0 0
46144 1 6 0 0 0
47145 1 0 0 0 0
47146 1 0 0 0 0
48147 1 6 0 0 0
49148 1 0 0 0 0
49149 1 0 0 0 0
49150 1 0 0 0 0
50151 1 0 0 0 0
50152 1 0 0 0 0
50153 1 0 0 0 0
53154 1 0 0 0 0
54155 1 0 0 0 0
54156 1 0 0 0 0
57157 1 0 0 0 0
58158 1 1 0 0 0
59159 1 0 0 0 0
59160 1 0 0 0 0
60161 1 0 0 0 0
60162 1 0 0 0 0
62163 1 0 0 0 0
62164 1 0 0 0 0
66165 1 0 0 0 0
67166 1 0 0 0 0
67167 1 0 0 0 0
71168 1 0 0 0 0
71169 1 0 0 0 0
71170 1 0 0 0 0
72171 1 6 0 0 0
73172 1 1 0 0 0
74173 1 0 0 0 0
74174 1 0 0 0 0
74175 1 0 0 0 0
75176 1 0 0 0 0
78177 1 0 0 0 0
79178 1 6 0 0 0
80179 1 0 0 0 0
80180 1 0 0 0 0
81181 1 0 0 0 0
81182 1 0 0 0 0
82183 1 0 0 0 0
82184 1 0 0 0 0
85185 1 0 0 0 0
85186 1 0 0 0 0
86187 1 0 0 0 0
86188 1 0 0 0 0
90189 1 1 0 0 0
91190 1 0 0 0 0
91191 1 0 0 0 0
91192 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022160
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]([H])(C([H])([H])C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@@]2([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([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@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H101N13O20/c1-9-11-12-13-14-15-16-17-18-20-34(90-57-49(81)48(80)47(79)39(29-72)91-57)26-41(76)65-35(10-2)52(84)70-45-33(7)89-56(88)37(21-19-24-62-58(60)61)67-55(87)46(32(6)74)71(8)43(78)28-64-50(82)36(22-23-40(59)75)66-42(77)27-63-51(83)38(25-30(3)4)68-53(85)44(31(5)73)69-54(45)86/h10,30-34,36-39,44-49,57,72-74,79-81H,9,11-29H2,1-8H3,(H2,59,75)(H,63,83)(H,64,82)(H,65,76)(H,66,77)(H,67,87)(H,68,85)(H,69,86)(H,70,84)(H4,60,61,62)/b35-10-/t31-,32+,33-,34+,36+,37-,38-,39-,44+,45+,46+,47-,48-,49-,57+/m0/s1
> <INCHI_KEY>
GMKUYPOKOFFZTR-LCYRERJWSA-N
> <FORMULA>
C58H101N13O20
> <MOLECULAR_WEIGHT>
1300.517
> <EXACT_MASS>
1299.728582704
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
192
> <JCHEM_AVERAGE_POLARIZABILITY>
136.76638459576793
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-N-[(1Z)-1-{[(3S,6R,12R,18S,21R,24R,25S)-12-(2-carbamoylethyl)-3-{3-[(diaminomethylidene)amino]propyl}-6-[(1R)-1-hydroxyethyl]-21-[(1S)-1-hydroxyethyl]-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetradecanamide
> <ALOGPS_LOGP>
0.37
> <JCHEM_LOGP>
-5.564445498409208
> <ALOGPS_LOGS>
-4.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.663208870867331
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.861852923939855
> <JCHEM_PKA_STRONGEST_BASIC>
11.348593153058122
> <JCHEM_POLAR_SURFACE_AREA>
526.7399999999999
> <JCHEM_REFRACTIVITY>
323.3029000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.15e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-[(1Z)-1-{[(3S,6R,12R,18S,21R,24R,25S)-12-(2-carbamoylethyl)-3-{3-[(diaminomethylidene)amino]propyl}-6-[(1R)-1-hydroxyethyl]-21-[(1S)-1-hydroxyethyl]-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetradecanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022160 (Herbicolin A)
RDKit 3D
192193 0 0 0 0 0 0 0 0999 V2000
3.0684 3.1219 -2.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 2.4502 -1.9712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1571 1.2030 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3596 0.5124 -1.9375 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3178 0.1280 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1037 0.4389 0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5706 -0.6174 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6296 -0.4315 -0.1574 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7828 -1.3824 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3092 -1.0732 -1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4823 -1.7892 -2.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8200 -1.6092 -1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1196 -1.9341 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8833 -3.3602 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2251 -3.5982 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5157 -3.2857 1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7949 -3.8374 1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4250 -3.6932 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022160 (Herbicolin A)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 3.068 3.122 -2.801 0.00 0.00 C+0 HETATM 2 C UNK 0 2.023 2.450 -1.971 0.00 0.00 C+0 HETATM 3 C UNK 0 2.157 1.203 -1.556 0.00 0.00 C+0 HETATM 4 N UNK 0 3.360 0.512 -1.938 0.00 0.00 N+0 HETATM 5 C UNK 0 4.318 0.128 -0.970 0.00 0.00 C+0 HETATM 6 O UNK 0 4.104 0.439 0.228 0.00 0.00 O+0 HETATM 7 C UNK 0 5.571 -0.617 -1.252 0.00 0.00 C+0 HETATM 8 C UNK 0 6.630 -0.432 -0.157 0.00 0.00 C+0 HETATM 9 C UNK 0 7.783 -1.382 -0.570 0.00 0.00 C+0 HETATM 10 C UNK 0 8.309 -1.073 -1.916 0.00 0.00 C+0 HETATM 11 C UNK 0 9.482 -1.789 -2.444 0.00 0.00 C+0 HETATM 12 C UNK 0 10.820 -1.609 -1.893 0.00 0.00 C+0 HETATM 13 C UNK 0 11.120 -1.934 -0.487 0.00 0.00 C+0 HETATM 14 C UNK 0 10.883 -3.360 -0.073 0.00 0.00 C+0 HETATM 15 C UNK 0 11.225 -3.598 1.354 0.00 0.00 C+0 HETATM 16 C UNK 0 12.516 -3.286 1.898 0.00 0.00 C+0 HETATM 17 C UNK 0 13.795 -3.837 1.572 0.00 0.00 C+0 HETATM 18 C UNK 0 14.425 -3.693 0.253 0.00 0.00 C+0 HETATM 19 C UNK 0 13.824 -4.326 -0.946 0.00 0.00 C+0 HETATM 20 O UNK 0 7.033 0.802 -0.141 0.00 0.00 O+0 HETATM 21 C UNK 0 6.996 1.874 0.571 0.00 0.00 C+0 HETATM 22 O UNK 0 6.557 3.043 -0.067 0.00 0.00 O+0 HETATM 23 C UNK 0 7.632 3.502 -0.873 0.00 0.00 C+0 HETATM 24 C UNK 0 7.095 4.432 -1.924 0.00 0.00 C+0 HETATM 25 O UNK 0 8.126 4.920 -2.741 0.00 0.00 O+0 HETATM 26 C UNK 0 8.530 4.343 0.064 0.00 0.00 C+0 HETATM 27 O UNK 0 9.837 4.208 -0.351 0.00 0.00 O+0 HETATM 28 C UNK 0 8.432 3.683 1.455 0.00 0.00 C+0 HETATM 29 O UNK 0 9.667 3.981 2.080 0.00 0.00 O+0 HETATM 30 C UNK 0 8.313 2.193 1.296 0.00 0.00 C+0 HETATM 31 O UNK 0 9.399 1.746 0.575 0.00 0.00 O+0 HETATM 32 C UNK 0 1.195 0.501 -0.744 0.00 0.00 C+0 HETATM 33 O UNK 0 1.431 -0.724 -0.423 0.00 0.00 O+0 HETATM 34 N UNK 0 0.011 1.101 -0.282 0.00 0.00 N+0 HETATM 35 C UNK 0 -0.967 0.345 0.532 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.305 -0.003 1.843 0.00 0.00 C+0 HETATM 37 O UNK 0 0.203 0.953 2.474 0.00 0.00 O+0 HETATM 38 N UNK 0 -0.227 -1.305 2.381 0.00 0.00 N+0 HETATM 39 C UNK 0 -1.282 -2.275 2.539 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.960 -3.084 3.815 0.00 0.00 C+0 HETATM 41 C UNK 0 0.382 -3.740 3.739 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.932 -4.049 4.067 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.371 -3.200 1.371 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.240 -3.443 0.798 0.00 0.00 O+0 HETATM 45 N UNK 0 -2.509 -3.801 0.860 0.00 0.00 N+0 HETATM 46 C UNK 0 -3.766 -3.246 0.426 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.086 -3.774 -0.939 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.194 -5.238 -1.121 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.238 -5.976 -0.356 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.558 -5.451 -2.610 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.840 -3.301 1.430 0.00 0.00 C+0 HETATM 52 O UNK 0 -4.540 -3.952 2.510 0.00 0.00 O+0 HETATM 53 N UNK 0 -6.121 -2.748 1.372 0.00 0.00 N+0 HETATM 54 C UNK 0 -7.128 -2.825 0.356 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.124 -1.666 -0.555 0.00 0.00 C+0 HETATM 56 O UNK 0 -6.054 -0.971 -0.567 0.00 0.00 O+0 HETATM 57 N UNK 0 -8.196 -1.313 -1.373 0.00 0.00 N+0 HETATM 58 C UNK 0 -9.548 -0.962 -1.015 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.586 -1.956 -1.453 0.00 0.00 C+0 HETATM 60 C UNK 0 -10.429 -3.332 -0.895 0.00 0.00 C+0 HETATM 61 C UNK 0 -11.497 -4.232 -1.370 0.00 0.00 C+0 HETATM 62 N UNK 0 -11.534 -5.589 -0.963 0.00 0.00 N+0 HETATM 63 O UNK 0 -12.374 -3.786 -2.138 0.00 0.00 O+0 HETATM 64 C UNK 0 -9.943 0.336 -1.686 0.00 0.00 C+0 HETATM 65 O UNK 0 -9.406 0.525 -2.831 0.00 0.00 O+0 HETATM 66 N UNK 0 -10.824 1.279 -1.132 0.00 0.00 N+0 HETATM 67 C UNK 0 -10.709 1.731 0.235 0.00 0.00 C+0 HETATM 68 C UNK 0 -9.998 3.006 0.218 0.00 0.00 C+0 HETATM 69 O UNK 0 -10.742 4.041 0.036 0.00 0.00 O+0 HETATM 70 N UNK 0 -8.583 3.223 0.377 0.00 0.00 N+0 HETATM 71 C UNK 0 -8.099 4.411 -0.309 0.00 0.00 C+0 HETATM 72 C UNK 0 -7.865 2.324 1.157 0.00 0.00 C+0 HETATM 73 C UNK 0 -8.249 2.664 2.638 0.00 0.00 C+0 HETATM 74 C UNK 0 -7.676 3.979 3.041 0.00 0.00 C+0 HETATM 75 O UNK 0 -9.587 2.544 2.869 0.00 0.00 O+0 HETATM 76 C UNK 0 -6.464 2.054 1.060 0.00 0.00 C+0 HETATM 77 O UNK 0 -6.126 1.238 2.058 0.00 0.00 O+0 HETATM 78 N UNK 0 -5.359 2.360 0.276 0.00 0.00 N+0 HETATM 79 C UNK 0 -5.025 2.187 -1.095 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.907 3.416 -1.904 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.962 4.494 -1.596 0.00 0.00 C+0 HETATM 82 C UNK 0 -4.082 5.288 -0.355 0.00 0.00 C+0 HETATM 83 N UNK 0 -3.040 6.357 -0.336 0.00 0.00 N+0 HETATM 84 C UNK 0 -3.380 7.511 0.087 0.00 0.00 C+0 HETATM 85 N UNK 0 -4.703 7.743 0.517 0.00 0.00 N+0 HETATM 86 N UNK 0 -2.467 8.599 0.145 0.00 0.00 N+0 HETATM 87 C UNK 0 -3.727 1.419 -1.303 0.00 0.00 C+0 HETATM 88 O UNK 0 -3.341 1.472 -2.527 0.00 0.00 O+0 HETATM 89 O UNK 0 -3.143 0.800 -0.286 0.00 0.00 O+0 HETATM 90 C UNK 0 -2.231 1.122 0.699 0.00 0.00 C+0 HETATM 91 C UNK 0 -2.799 0.865 2.100 0.00 0.00 C+0 HETATM 92 H UNK 0 3.726 2.385 -3.298 0.00 0.00 H+0 HETATM 93 H UNK 0 3.562 3.954 -2.306 0.00 0.00 H+0 HETATM 94 H UNK 0 2.483 3.576 -3.659 0.00 0.00 H+0 HETATM 95 H UNK 0 1.118 2.972 -1.690 0.00 0.00 H+0 HETATM 96 H UNK 0 3.562 0.277 -2.930 0.00 0.00 H+0 HETATM 97 H UNK 0 5.349 -1.691 -1.313 0.00 0.00 H+0 HETATM 98 H UNK 0 5.945 -0.297 -2.252 0.00 0.00 H+0 HETATM 99 H UNK 0 6.130 -0.863 0.732 0.00 0.00 H+0 HETATM 100 H UNK 0 8.466 -1.533 0.247 0.00 0.00 H+0 HETATM 101 H UNK 0 7.225 -2.376 -0.666 0.00 0.00 H+0 HETATM 102 H UNK 0 7.479 -1.301 -2.680 0.00 0.00 H+0 HETATM 103 H UNK 0 8.411 0.056 -2.075 0.00 0.00 H+0 HETATM 104 H UNK 0 9.289 -2.916 -2.497 0.00 0.00 H+0 HETATM 105 H UNK 0 9.515 -1.544 -3.568 0.00 0.00 H+0 HETATM 106 H UNK 0 11.271 -0.595 -2.180 0.00 0.00 H+0 HETATM 107 H UNK 0 11.513 -2.297 -2.509 0.00 0.00 H+0 HETATM 108 H UNK 0 12.269 -1.789 -0.325 0.00 0.00 H+0 HETATM 109 H UNK 0 10.672 -1.260 0.262 0.00 0.00 H+0 HETATM 110 H UNK 0 11.167 -4.084 -0.797 0.00 0.00 H+0 HETATM 111 H UNK 0 9.702 -3.509 -0.067 0.00 0.00 H+0 HETATM 112 H UNK 0 10.422 -3.071 2.011 0.00 0.00 H+0 HETATM 113 H UNK 0 10.931 -4.694 1.593 0.00 0.00 H+0 HETATM 114 H UNK 0 12.428 -3.321 3.071 0.00 0.00 H+0 HETATM 115 H UNK 0 12.634 -2.111 1.798 0.00 0.00 H+0 HETATM 116 H UNK 0 14.552 -3.481 2.377 0.00 0.00 H+0 HETATM 117 H UNK 0 13.801 -4.977 1.832 0.00 0.00 H+0 HETATM 118 H UNK 0 15.511 -4.059 0.371 0.00 0.00 H+0 HETATM 119 H UNK 0 14.552 -2.578 -0.006 0.00 0.00 H+0 HETATM 120 H UNK 0 13.204 -5.199 -0.664 0.00 0.00 H+0 HETATM 121 H UNK 0 14.668 -4.777 -1.568 0.00 0.00 H+0 HETATM 122 H UNK 0 13.298 -3.638 -1.628 0.00 0.00 H+0 HETATM 123 H UNK 0 6.298 1.748 1.460 0.00 0.00 H+0 HETATM 124 H UNK 0 8.188 2.669 -1.294 0.00 0.00 H+0 HETATM 125 H UNK 0 6.528 5.285 -1.518 0.00 0.00 H+0 HETATM 126 H UNK 0 6.407 3.895 -2.622 0.00 0.00 H+0 HETATM 127 H UNK 0 8.946 4.355 -2.608 0.00 0.00 H+0 HETATM 128 H UNK 0 8.201 5.366 0.164 0.00 0.00 H+0 HETATM 129 H UNK 0 10.494 4.080 0.355 0.00 0.00 H+0 HETATM 130 H UNK 0 7.614 4.164 1.978 0.00 0.00 H+0 HETATM 131 H UNK 0 10.136 3.159 2.352 0.00 0.00 H+0 HETATM 132 H UNK 0 8.321 1.718 2.309 0.00 0.00 H+0 HETATM 133 H UNK 0 10.052 1.357 1.210 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.228 2.087 -0.488 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.147 -0.583 -0.028 0.00 0.00 H+0 HETATM 136 H UNK 0 0.736 -1.633 2.727 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.280 -1.844 2.756 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.973 -2.372 4.646 0.00 0.00 H+0 HETATM 139 H UNK 0 0.322 -4.833 4.040 0.00 0.00 H+0 HETATM 140 H UNK 0 1.056 -3.306 4.533 0.00 0.00 H+0 HETATM 141 H UNK 0 0.905 -3.631 2.794 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.688 -4.896 3.606 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.471 -4.876 0.748 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.529 -2.128 0.213 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.974 -3.303 -1.414 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.232 -3.378 -1.598 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.218 -5.767 -0.938 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.891 -7.045 -0.261 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.231 -5.975 -0.871 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.313 -5.593 0.664 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.686 -5.342 -3.252 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.123 -6.401 -2.740 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.280 -4.649 -2.890 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.417 -2.168 2.228 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.171 -2.828 0.812 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.113 -3.801 -0.193 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.001 -1.270 -2.428 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.667 -0.858 0.099 0.00 0.00 H+0 HETATM 159 H UNK 0 -11.600 -1.605 -1.113 0.00 0.00 H+0 HETATM 160 H UNK 0 -10.649 -1.998 -2.575 0.00 0.00 H+0 HETATM 161 H UNK 0 -9.448 -3.762 -1.208 0.00 0.00 H+0 HETATM 162 H UNK 0 -10.444 -3.271 0.232 0.00 0.00 H+0 HETATM 163 H UNK 0 -11.701 -6.379 -1.621 0.00 0.00 H+0 HETATM 164 H UNK 0 -11.385 -5.836 0.045 0.00 0.00 H+0 HETATM 165 H UNK 0 -11.574 1.652 -1.752 0.00 0.00 H+0 HETATM 166 H UNK 0 -11.784 1.912 0.565 0.00 0.00 H+0 HETATM 167 H UNK 0 -10.276 0.909 0.798 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.181 4.232 -1.382 0.00 0.00 H+0 HETATM 169 H UNK 0 -8.797 5.269 -0.109 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.127 4.725 0.078 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.375 1.301 1.040 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.736 1.874 3.228 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.566 3.994 3.054 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.971 4.212 4.094 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.008 4.840 2.446 0.00 0.00 H+0 HETATM 176 H UNK 0 -9.788 1.926 3.589 0.00 0.00 H+0 HETATM 177 H UNK 0 -4.506 2.797 0.795 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.805 1.509 -1.610 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.936 3.917 -2.009 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.710 3.118 -3.005 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.882 4.159 -1.754 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.068 5.253 -2.451 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.051 5.836 -0.344 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.903 4.787 0.606 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.948 7.579 1.504 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.441 8.081 -0.129 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.349 9.222 -0.682 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.897 8.785 1.023 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.902 2.210 0.691 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.638 0.137 2.043 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.996 0.542 2.758 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.188 1.819 2.483 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 95 CONECT 3 2 4 32 CONECT 4 3 5 96 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 97 98 CONECT 8 7 9 20 99 CONECT 9 8 10 100 101 CONECT 10 9 11 102 103 CONECT 11 10 12 104 105 CONECT 12 11 13 106 107 CONECT 13 12 14 108 109 CONECT 14 13 15 110 111 CONECT 15 14 16 112 113 CONECT 16 15 17 114 115 CONECT 17 16 18 116 117 CONECT 18 17 19 118 119 CONECT 19 18 120 121 122 CONECT 20 8 21 CONECT 21 20 22 30 123 CONECT 22 21 23 CONECT 23 22 24 26 124 CONECT 24 23 25 125 126 CONECT 25 24 127 CONECT 26 23 27 28 128 CONECT 27 26 129 CONECT 28 26 29 30 130 CONECT 29 28 131 CONECT 30 28 31 21 132 CONECT 31 30 133 CONECT 32 3 33 34 CONECT 33 32 CONECT 34 32 35 134 CONECT 35 34 36 90 135 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 136 CONECT 39 38 40 43 137 CONECT 40 39 41 42 138 CONECT 41 40 139 140 141 CONECT 42 40 142 CONECT 43 39 44 45 CONECT 44 43 CONECT 45 43 46 143 CONECT 46 45 47 51 144 CONECT 47 46 48 145 146 CONECT 48 47 49 50 147 CONECT 49 48 148 149 150 CONECT 50 48 151 152 153 CONECT 51 46 52 53 CONECT 52 51 CONECT 53 51 54 154 CONECT 54 53 55 155 156 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 157 CONECT 58 57 59 64 158 CONECT 59 58 60 159 160 CONECT 60 59 61 161 162 CONECT 61 60 62 63 CONECT 62 61 163 164 CONECT 63 61 CONECT 64 58 65 66 CONECT 65 64 CONECT 66 64 67 165 CONECT 67 66 68 166 167 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 72 CONECT 71 70 168 169 170 CONECT 72 70 73 76 171 CONECT 73 72 74 75 172 CONECT 74 73 173 174 175 CONECT 75 73 176 CONECT 76 72 77 78 CONECT 77 76 CONECT 78 76 79 177 CONECT 79 78 80 87 178 CONECT 80 79 81 179 180 CONECT 81 80 82 181 182 CONECT 82 81 83 183 184 CONECT 83 82 84 CONECT 84 83 85 86 CONECT 85 84 185 186 CONECT 86 84 187 188 CONECT 87 79 88 89 CONECT 88 87 CONECT 89 87 90 CONECT 90 89 91 35 189 CONECT 91 90 190 191 192 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 4 CONECT 97 7 CONECT 98 7 CONECT 99 8 CONECT 100 9 CONECT 101 9 CONECT 102 10 CONECT 103 10 CONECT 104 11 CONECT 105 11 CONECT 106 12 CONECT 107 12 CONECT 108 13 CONECT 109 13 CONECT 110 14 CONECT 111 14 CONECT 112 15 CONECT 113 15 CONECT 114 16 CONECT 115 16 CONECT 116 17 CONECT 117 17 CONECT 118 18 CONECT 119 18 CONECT 120 19 CONECT 121 19 CONECT 122 19 CONECT 123 21 CONECT 124 23 CONECT 125 24 CONECT 126 24 CONECT 127 25 CONECT 128 26 CONECT 129 27 CONECT 130 28 CONECT 131 29 CONECT 132 30 CONECT 133 31 CONECT 134 34 CONECT 135 35 CONECT 136 38 CONECT 137 39 CONECT 138 40 CONECT 139 41 CONECT 140 41 CONECT 141 41 CONECT 142 42 CONECT 143 45 CONECT 144 46 CONECT 145 47 CONECT 146 47 CONECT 147 48 CONECT 148 49 CONECT 149 49 CONECT 150 49 CONECT 151 50 CONECT 152 50 CONECT 153 50 CONECT 154 53 CONECT 155 54 CONECT 156 54 CONECT 157 57 CONECT 158 58 CONECT 159 59 CONECT 160 59 CONECT 161 60 CONECT 162 60 CONECT 163 62 CONECT 164 62 CONECT 165 66 CONECT 166 67 CONECT 167 67 CONECT 168 71 CONECT 169 71 CONECT 170 71 CONECT 171 72 CONECT 172 73 CONECT 173 74 CONECT 174 74 CONECT 175 74 CONECT 176 75 CONECT 177 78 CONECT 178 79 CONECT 179 80 CONECT 180 80 CONECT 181 81 CONECT 182 81 CONECT 183 82 CONECT 184 82 CONECT 185 85 CONECT 186 85 CONECT 187 86 CONECT 188 86 CONECT 189 90 CONECT 190 91 CONECT 191 91 CONECT 192 91 MASTER 0 0 0 0 0 0 0 0 192 0 386 0 END SMILES for NP0022160 (Herbicolin A)[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]([H])(C([H])([H])C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@@]2([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]2([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([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@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0022160 (Herbicolin A)InChI=1S/C58H101N13O20/c1-9-11-12-13-14-15-16-17-18-20-34(90-57-49(81)48(80)47(79)39(29-72)91-57)26-41(76)65-35(10-2)52(84)70-45-33(7)89-56(88)37(21-19-24-62-58(60)61)67-55(87)46(32(6)74)71(8)43(78)28-64-50(82)36(22-23-40(59)75)66-42(77)27-63-51(83)38(25-30(3)4)68-53(85)44(31(5)73)69-54(45)86/h10,30-34,36-39,44-49,57,72-74,79-81H,9,11-29H2,1-8H3,(H2,59,75)(H,63,83)(H,64,82)(H,65,76)(H,66,77)(H,67,87)(H,68,85)(H,69,86)(H,70,84)(H4,60,61,62)/b35-10-/t31-,32+,33-,34+,36+,37-,38-,39-,44+,45+,46+,47-,48-,49-,57+/m0/s1 3D Structure for NP0022160 (Herbicolin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H101N13O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1300.5170 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1299.72858 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R)-N-[(1Z)-1-{[(3S,6R,12R,18S,21R,24R,25S)-12-(2-carbamoylethyl)-3-{3-[(diaminomethylidene)amino]propyl}-6-[(1R)-1-hydroxyethyl]-21-[(1S)-1-hydroxyethyl]-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R)-N-[(1Z)-1-{[(3S,6R,12R,18S,21R,24R,25S)-12-(2-carbamoylethyl)-3-{3-[(diaminomethylidene)amino]propyl}-6-[(1R)-1-hydroxyethyl]-21-[(1S)-1-hydroxyethyl]-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}prop-1-en-1-yl]-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetradecanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC[C@H](CC(=O)N\C(=C/C)C(=O)N[C@@H]1[C@H](C)OC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]([C@@H](C)O)N(C)C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC1=O)[C@H](C)O)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H101N13O20/c1-9-11-12-13-14-15-16-17-18-20-34(90-57-49(81)48(80)47(79)39(29-72)91-57)26-41(76)65-35(10-2)52(84)70-45-33(7)89-56(88)37(21-19-24-62-58(60)61)67-55(87)46(32(6)74)71(8)43(78)28-64-50(82)36(22-23-40(59)75)66-42(77)27-63-51(83)38(25-30(3)4)68-53(85)44(31(5)73)69-54(45)86/h10,30-34,36-39,44-49,57,72-74,79-81H,9,11-29H2,1-8H3,(H2,59,75)(H,63,83)(H,64,82)(H,65,76)(H,66,77)(H,67,87)(H,68,85)(H,69,86)(H,70,84)(H4,60,61,62)/b35-10-/t31-,32+,33-,34+,36+,37-,38-,39-,44+,45+,46+,47-,48-,49-,57+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GMKUYPOKOFFZTR-LCYRERJWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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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 | NPA021059 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443106 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589112 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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