Showing NP-Card for Stenothricin D (NP0012185)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:38:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:11:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0012185 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Stenothricin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | N-[(1R)-1-{[(6S,9S,12S,15Z,18S,21S,24S,25R)-6-(4-aminobutyl)-18-(aminomethyl)-15-ethylidene-8,11,14,17,20,23-hexahydroxy-9,21-bis(hydroxymethyl)-4,25-dimethyl-2,5-dioxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-7,10,13,16,19,22-hexaen-24-yl]-C-hydroxycarbonimidoyl}-2-sulfoethyl]-12-methyl-3-oxotetradecanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Stenothricin D is found in Streptomyces. Based on a literature review very few articles have been published on N-[(1R)-1-{[(6S,9S,12S,15Z,18S,21S,24S,25R)-6-(4-aminobutyl)-18-(aminomethyl)-15-ethylidene-8,11,14,17,20,23-hexahydroxy-9,21-bis(hydroxymethyl)-4,25-dimethyl-2,5-dioxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-7,10,13,16,19,22-hexaen-24-yl]-C-hydroxycarbonimidoyl}-2-sulfoethyl]-12-methyl-3-oxotetradecanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0012185 (Stenothricin D)
Mrv1652307012121583D
163163 0 0 0 0 999 V2000
-7.7785 6.5624 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9733 5.5956 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3923 4.3819 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5773 4.0580 -0.4569 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2891 3.4781 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2067 2.3027 -1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0241 4.0546 -0.0120 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0837 4.9072 1.1990 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5769 4.1815 2.3463 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.4322 4.7545 -1.1565 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4587 4.2263 -2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6325 4.2280 -3.2627 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1481 3.6240 -1.5386 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0729 4.7035 -1.7423 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1850 4.2440 -1.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 2.5102 -2.4003 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9075 1.1474 -2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 0.4626 -2.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2160 0.3748 -1.0444 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1336 0.8172 -0.8567 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2365 0.0203 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9727 -1.1185 -1.7626 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6496 0.4127 -1.1176 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8898 1.7169 -1.9186 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5289 1.4705 -3.6373 S 0 0 1 0 0 6 0 0 0 0 0 0
2.0648 1.1456 -3.7898 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8352 2.7470 -4.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5158 0.2649 -4.2826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5218 -0.6141 -1.6296 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8900 -0.7874 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4436 0.0307 -0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6397 -1.9165 -1.9498 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0913 -1.7225 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7379 -1.4754 -2.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7833 -1.8141 -0.5265 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2945 -3.1607 -0.1659 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2053 -3.8613 -1.0533 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5078 -3.3854 -1.4914 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5735 -3.0898 -0.5412 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4095 -1.9125 0.3992 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3122 -0.6340 -0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1075 0.5653 0.4817 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1315 1.0243 1.4152 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5664 2.3097 2.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6363 0.1726 2.5023 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5973 -0.3154 3.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0601 0.3412 0.2043 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5044 0.3042 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7214 -0.6196 1.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4548 -1.9325 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 -2.4557 1.3237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5404 -2.8865 0.6242 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6145 -2.7836 1.5878 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1726 -2.7329 3.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9807 -2.7089 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6618 -1.7709 1.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8412 -3.6307 0.5209 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0778 -4.7745 0.0039 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7865 -5.7217 -0.8671 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9473 -6.5066 -0.4722 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2205 -5.8378 -0.0899 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1963 -6.9222 0.1766 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.5989 -2.9107 -0.4639 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2975 -1.7026 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9359 -0.7309 -1.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4108 -1.3314 0.5408 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1823 -2.5461 1.0609 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3044 -2.0971 1.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3985 -0.6136 -0.2968 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7537 0.7338 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7738 1.4144 -1.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1024 1.4572 1.0902 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3730 2.2559 0.9893 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5913 2.9493 2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5544 3.1132 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0056 2.1332 1.7364 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6959 3.4948 1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6559 4.0933 2.9247 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8395 6.3042 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6280 7.5553 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6586 6.5388 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6004 5.8860 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0406 4.3022 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3491 3.1798 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0354 5.1968 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6087 5.8721 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8588 3.1989 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 4.0514 3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7694 5.7320 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2755 3.3785 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3430 5.5530 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1109 5.0783 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 4.4229 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4593 2.8190 -3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1366 -0.7119 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3059 1.7445 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9261 0.6940 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9388 1.9995 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2574 2.5032 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7519 0.5278 -5.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0899 -1.3274 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 -2.8361 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3396 -1.9337 -3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9461 -1.6207 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4609 -0.9632 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3441 -3.8187 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6149 -3.1176 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6103 -4.2421 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3988 -4.8917 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4433 -2.5038 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9367 -4.1843 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5504 -2.9650 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7461 -3.9699 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6271 -2.0435 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3722 -1.9140 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2877 -0.5291 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5514 -0.6360 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1037 0.4963 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8721 1.4804 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0332 1.4126 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9004 2.0434 2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9935 2.8976 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4376 2.8795 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3751 -0.5815 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2532 0.9288 3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6346 -0.5556 3.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9945 -1.2727 3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4388 0.3818 4.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 1.3436 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2316 0.3309 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6449 1.2450 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6418 -0.5045 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7906 -2.6040 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1707 -3.9352 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 -2.4859 3.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4008 -3.6773 3.5264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7819 -1.9326 3.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5215 -4.0659 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1504 -4.4624 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7276 -5.3657 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0469 -5.2318 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0236 -6.5141 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2479 -7.2371 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6477 -7.2659 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2219 -5.2321 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6642 -5.2294 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7182 -7.0951 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6384 -7.7595 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6152 -3.3897 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1442 -0.7424 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5827 -3.0956 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5482 -3.1786 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0243 -1.9602 1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8161 -1.2406 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4103 0.6204 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2128 1.4900 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6453 2.8983 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3301 4.0338 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9918 2.4382 3.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1856 3.9988 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2199 2.6424 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6902 3.4699 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3324 1.4930 2.2674 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
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 2 0 0 0 0
25 28 1 6 0 0 0
23 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 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
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
19 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 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
57 63 1 0 0 0 0
63 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
66 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 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 1 0 0 0 0
77 78 2 0 0 0 0
77 3 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
4 83 1 0 0 0 0
7 84 1 1 0 0 0
8 85 1 0 0 0 0
8 86 1 0 0 0 0
9 87 1 0 0 0 0
9 88 1 0 0 0 0
10 89 1 0 0 0 0
13 90 1 1 0 0 0
14 91 1 0 0 0 0
14 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
19 95 1 6 0 0 0
20 96 1 0 0 0 0
23 97 1 1 0 0 0
24 98 1 0 0 0 0
24 99 1 0 0 0 0
28100 1 0 0 0 0
29101 1 0 0 0 0
32102 1 0 0 0 0
32103 1 0 0 0 0
35104 1 0 0 0 0
35105 1 0 0 0 0
36106 1 0 0 0 0
36107 1 0 0 0 0
37108 1 0 0 0 0
37109 1 0 0 0 0
38110 1 0 0 0 0
38111 1 0 0 0 0
39112 1 0 0 0 0
39113 1 0 0 0 0
40114 1 0 0 0 0
40115 1 0 0 0 0
41116 1 0 0 0 0
41117 1 0 0 0 0
42118 1 0 0 0 0
42119 1 0 0 0 0
43120 1 6 0 0 0
44121 1 0 0 0 0
44122 1 0 0 0 0
44123 1 0 0 0 0
45124 1 0 0 0 0
45125 1 0 0 0 0
46126 1 0 0 0 0
46127 1 0 0 0 0
46128 1 0 0 0 0
47129 1 1 0 0 0
48130 1 0 0 0 0
48131 1 0 0 0 0
48132 1 0 0 0 0
52133 1 0 0 0 0
52134 1 0 0 0 0
54135 1 0 0 0 0
54136 1 0 0 0 0
54137 1 0 0 0 0
57138 1 1 0 0 0
58139 1 0 0 0 0
58140 1 0 0 0 0
59141 1 0 0 0 0
59142 1 0 0 0 0
60143 1 0 0 0 0
60144 1 0 0 0 0
61145 1 0 0 0 0
61146 1 0 0 0 0
62147 1 0 0 0 0
62148 1 0 0 0 0
63149 1 0 0 0 0
66150 1 1 0 0 0
67151 1 0 0 0 0
67152 1 0 0 0 0
68153 1 0 0 0 0
69154 1 0 0 0 0
72155 1 1 0 0 0
73156 1 6 0 0 0
74157 1 0 0 0 0
74158 1 0 0 0 0
74159 1 0 0 0 0
75160 1 0 0 0 0
75161 1 0 0 0 0
75162 1 0 0 0 0
76163 1 0 0 0 0
M END
3D MOL for NP0012185 (Stenothricin D)
RDKit 3D
163163 0 0 0 0 0 0 0 0999 V2000
-7.7785 6.5624 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9733 5.5956 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3923 4.3819 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5773 4.0580 -0.4569 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2891 3.4781 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2067 2.3027 -1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0241 4.0546 -0.0120 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0837 4.9072 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5769 4.1815 2.3463 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 4.7545 -1.1565 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4587 4.2263 -2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6325 4.2280 -3.2627 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1481 3.6240 -1.5386 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0729 4.7035 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1850 4.2440 -1.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 2.5102 -2.4003 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9075 1.1474 -2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 0.4626 -2.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2160 0.3748 -1.0444 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1336 0.8172 -0.8567 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2365 0.0203 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9727 -1.1185 -1.7626 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6496 0.4127 -1.1176 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8898 1.7169 -1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5289 1.4705 -3.6373 S 0 0 1 0 0 6 0 0 0 0 0 0
2.0648 1.1456 -3.7898 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8352 2.7470 -4.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5158 0.2649 -4.2826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5218 -0.6141 -1.6296 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8900 -0.7874 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4436 0.0307 -0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6397 -1.9165 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0913 -1.7225 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7379 -1.4754 -2.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7833 -1.8141 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2945 -3.1607 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2053 -3.8613 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5078 -3.3854 -1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5735 -3.0898 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4095 -1.9125 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3122 -0.6340 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1075 0.5653 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1315 1.0243 1.4152 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5664 2.3097 2.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6363 0.1726 2.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5973 -0.3154 3.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0601 0.3412 0.2043 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5044 0.3042 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4548 -1.9325 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 -2.4557 1.3237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5404 -2.8865 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1726 -2.7329 3.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9807 -2.7089 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6618 -1.7709 1.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0778 -4.7745 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3044 -2.0971 1.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1024 1.4572 1.0902 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3730 2.2559 0.9893 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.4194 4.4229 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3059 1.7445 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9261 0.6940 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9388 1.9995 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2574 2.5032 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7519 0.5278 -5.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0899 -1.3274 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 -2.8361 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3396 -1.9337 -3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9461 -1.6207 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4609 -0.9632 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3441 -3.8187 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6149 -3.1176 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6103 -4.2421 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3988 -4.8917 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4433 -2.5038 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9367 -4.1843 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5504 -2.9650 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7461 -3.9699 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6271 -2.0435 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3722 -1.9140 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2877 -0.5291 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5514 -0.6360 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1037 0.4963 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8721 1.4804 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0332 1.4126 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9004 2.0434 2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9935 2.8976 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4376 2.8795 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3751 -0.5815 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2532 0.9288 3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6346 -0.5556 3.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9945 -1.2727 3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4388 0.3818 4.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 1.3436 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2316 0.3309 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5482 -3.1786 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3324 1.4930 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
13 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 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 2 0
25 28 1 6
23 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
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38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
19 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
57 63 1 0
63 64 1 0
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66 67 1 0
67 68 1 0
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72 73 1 0
73 74 1 0
73 75 1 0
72 76 1 0
76 77 1 0
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77 3 1 0
1 79 1 0
1 80 1 0
1 81 1 0
2 82 1 0
4 83 1 0
7 84 1 1
8 85 1 0
8 86 1 0
9 87 1 0
9 88 1 0
10 89 1 0
13 90 1 1
14 91 1 0
14 92 1 0
15 93 1 0
16 94 1 0
19 95 1 6
20 96 1 0
23 97 1 1
24 98 1 0
24 99 1 0
28100 1 0
29101 1 0
32102 1 0
32103 1 0
35104 1 0
35105 1 0
36106 1 0
36107 1 0
37108 1 0
37109 1 0
38110 1 0
38111 1 0
39112 1 0
39113 1 0
40114 1 0
40115 1 0
41116 1 0
41117 1 0
42118 1 0
42119 1 0
43120 1 6
44121 1 0
44122 1 0
44123 1 0
45124 1 0
45125 1 0
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46127 1 0
46128 1 0
47129 1 1
48130 1 0
48131 1 0
48132 1 0
52133 1 0
52134 1 0
54135 1 0
54136 1 0
54137 1 0
57138 1 1
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60143 1 0
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61145 1 0
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62147 1 0
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63149 1 0
66150 1 1
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72155 1 1
73156 1 6
74157 1 0
74158 1 0
74159 1 0
75160 1 0
75161 1 0
75162 1 0
76163 1 0
M END
3D SDF for NP0012185 (Stenothricin D)
Mrv1652307012121583D
163163 0 0 0 0 999 V2000
-7.7785 6.5624 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9733 5.5956 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3923 4.3819 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5773 4.0580 -0.4569 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2891 3.4781 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2067 2.3027 -1.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0241 4.0546 -0.0120 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0837 4.9072 1.1990 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5769 4.1815 2.3463 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.4322 4.7545 -1.1565 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4587 4.2263 -2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6325 4.2280 -3.2627 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1481 3.6240 -1.5386 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0729 4.7035 -1.7423 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1850 4.2440 -1.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8127 2.5102 -2.4003 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9075 1.1474 -2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 0.4626 -2.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2160 0.3748 -1.0444 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1336 0.8172 -0.8567 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2365 0.0203 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9727 -1.1185 -1.7626 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6496 0.4127 -1.1176 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8898 1.7169 -1.9186 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5289 1.4705 -3.6373 S 0 0 1 0 0 6 0 0 0 0 0 0
2.0648 1.1456 -3.7898 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8352 2.7470 -4.3727 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5158 0.2649 -4.2826 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5218 -0.6141 -1.6296 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8900 -0.7874 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4436 0.0307 -0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6397 -1.9165 -1.9498 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0913 -1.7225 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7379 -1.4754 -2.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7833 -1.8141 -0.5265 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2945 -3.1607 -0.1659 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2053 -3.8613 -1.0533 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5078 -3.3854 -1.4914 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5735 -3.0898 -0.5412 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4095 -1.9125 0.3992 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3122 -0.6340 -0.3453 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1075 0.5653 0.4817 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1315 1.0243 1.4152 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5664 2.3097 2.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6363 0.1726 2.5023 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5973 -0.3154 3.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0601 0.3412 0.2043 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5044 0.3042 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7214 -0.6196 1.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4548 -1.9325 1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 -2.4557 1.3237 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5404 -2.8865 0.6242 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6145 -2.7836 1.5878 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1726 -2.7329 3.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9807 -2.7089 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6618 -1.7709 1.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8412 -3.6307 0.5209 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0778 -4.7745 0.0039 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7865 -5.7217 -0.8671 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9473 -6.5066 -0.4722 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2205 -5.8378 -0.0899 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1963 -6.9222 0.1766 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.5989 -2.9107 -0.4639 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2975 -1.7026 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9359 -0.7309 -1.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4108 -1.3314 0.5408 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1823 -2.5461 1.0609 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3044 -2.0971 1.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3985 -0.6136 -0.2968 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7537 0.7338 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7738 1.4144 -1.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1024 1.4572 1.0902 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3730 2.2559 0.9893 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5913 2.9493 2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5544 3.1132 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0056 2.1332 1.7364 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6959 3.4948 1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6559 4.0933 2.9247 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8395 6.3042 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6280 7.5553 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6586 6.5388 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6004 5.8860 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0406 4.3022 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3491 3.1798 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0354 5.1968 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6087 5.8721 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8588 3.1989 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 4.0514 3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7694 5.7320 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2755 3.3785 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3430 5.5530 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1109 5.0783 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 4.4229 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4593 2.8190 -3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1366 -0.7119 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3059 1.7445 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9261 0.6940 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9388 1.9995 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2574 2.5032 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7519 0.5278 -5.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0899 -1.3274 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 -2.8361 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3396 -1.9337 -3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9461 -1.6207 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4609 -0.9632 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3441 -3.8187 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6149 -3.1176 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6103 -4.2421 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3988 -4.8917 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4433 -2.5038 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9367 -4.1843 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5504 -2.9650 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7461 -3.9699 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6271 -2.0435 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3722 -1.9140 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2877 -0.5291 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5514 -0.6360 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1037 0.4963 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8721 1.4804 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0332 1.4126 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9004 2.0434 2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9935 2.8976 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4376 2.8795 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3751 -0.5815 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2532 0.9288 3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6346 -0.5556 3.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9945 -1.2727 3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3324 1.4930 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
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4 83 1 0 0 0 0
7 84 1 1 0 0 0
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9 87 1 0 0 0 0
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10 89 1 0 0 0 0
13 90 1 1 0 0 0
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15 93 1 0 0 0 0
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28100 1 0 0 0 0
29101 1 0 0 0 0
32102 1 0 0 0 0
32103 1 0 0 0 0
35104 1 0 0 0 0
35105 1 0 0 0 0
36106 1 0 0 0 0
36107 1 0 0 0 0
37108 1 0 0 0 0
37109 1 0 0 0 0
38110 1 0 0 0 0
38111 1 0 0 0 0
39112 1 0 0 0 0
39113 1 0 0 0 0
40114 1 0 0 0 0
40115 1 0 0 0 0
41116 1 0 0 0 0
41117 1 0 0 0 0
42118 1 0 0 0 0
42119 1 0 0 0 0
43120 1 6 0 0 0
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74159 1 0 0 0 0
75160 1 0 0 0 0
75161 1 0 0 0 0
75162 1 0 0 0 0
76163 1 0 0 0 0
M END
> <DATABASE_ID>
NP0012185
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(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])C(=O)C([H])([H])C(=O)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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[S](=O)(=O)O[H])[C@]([H])(OC(=O)C([H])([H])N(C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])N([H])[H])=C(/[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H85N11O17S/c1-8-29(5)18-14-12-10-11-13-15-19-31(63)22-38(64)52-37(27-78(74,75)76)46(70)59-41-30(6)77-39(65)24-60(7)49(73)33(20-16-17-21-50)54-44(68)35(25-61)56-47(71)40(28(3)4)58-42(66)32(9-2)53-43(67)34(23-51)55-45(69)36(26-62)57-48(41)72/h9,28-30,33-37,40-41,61-62H,8,10-27,50-51H2,1-7H3,(H,52,64)(H,53,67)(H,54,68)(H,55,69)(H,56,71)(H,57,72)(H,58,66)(H,59,70)(H,74,75,76)/b32-9-/t29-,30+,33-,34-,35-,36-,37-,40-,41-/m0/s1
> <INCHI_KEY>
PHDNRQWSNXDWOT-NSXDZLSWSA-N
> <FORMULA>
C49H85N11O17S
> <MOLECULAR_WEIGHT>
1132.34
> <EXACT_MASS>
1131.584561495
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
117.68870609708672
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-{[(6S,9S,12S,15Z,18S,21S,24S,25R)-6-(4-aminobutyl)-18-(aminomethyl)-15-ethylidene-9,21-bis(hydroxymethyl)-4,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-2-[(12S)-12-methyl-3-oxotetradecanamido]ethane-1-sulfonic acid
> <ALOGPS_LOGP>
0.54
> <JCHEM_LOGP>
-4.743538720169475
> <ALOGPS_LOGS>
-4.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
10.493861119759089
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1076861429978555
> <JCHEM_PKA_STRONGEST_BASIC>
9.932298071673252
> <JCHEM_POLAR_SURFACE_AREA>
443.3499999999999
> <JCHEM_REFRACTIVITY>
280.2997000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.69e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(6S,9S,12S,15Z,18S,21S,24S,25R)-6-(4-aminobutyl)-18-(aminomethyl)-15-ethylidene-9,21-bis(hydroxymethyl)-12-isopropyl-4,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-2-[(12S)-12-methyl-3-oxotetradecanamido]ethanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0012185 (Stenothricin D)
RDKit 3D
163163 0 0 0 0 0 0 0 0999 V2000
-7.7785 6.5624 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9733 5.5956 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0241 4.0546 -0.0120 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0837 4.9072 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5769 4.1815 2.3463 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 4.7545 -1.1565 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1481 3.6240 -1.5386 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0729 4.7035 -1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1850 4.2440 -1.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6800 0.4626 -2.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2160 0.3748 -1.0444 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1336 0.8172 -0.8567 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2365 0.0203 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6496 0.4127 -1.1176 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8898 1.7169 -1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5289 1.4705 -3.6373 S 0 0 1 0 0 6 0 0 0 0 0 0
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5.8900 -0.7874 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4436 0.0307 -0.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6397 -1.9165 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0913 -1.7225 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7379 -1.4754 -2.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.2945 -3.1607 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.4095 -1.9125 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3122 -0.6340 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1075 0.5653 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1315 1.0243 1.4152 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5664 2.3097 2.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6363 0.1726 2.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5973 -0.3154 3.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0601 0.3412 0.2043 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5044 0.3042 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1726 -2.7329 3.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9807 -2.7089 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1823 -2.5461 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3044 -2.0971 1.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.7537 0.7338 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7738 1.4144 -1.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1024 1.4572 1.0902 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3730 2.2559 0.9893 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5913 2.9493 2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5544 3.1132 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0056 2.1332 1.7364 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6959 3.4948 1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6559 4.0933 2.9247 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8395 6.3042 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3491 3.1798 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0354 5.1968 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6087 5.8721 1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8588 3.1989 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1109 5.0783 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4194 4.4229 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4593 2.8190 -3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1366 -0.7119 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3059 1.7445 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9261 0.6940 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9388 1.9995 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2574 2.5032 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7519 0.5278 -5.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0899 -1.3274 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2567 -2.8361 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3396 -1.9337 -3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9461 -1.6207 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4609 -0.9632 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3441 -3.8187 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6149 -3.1176 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6103 -4.2421 -1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.0332 1.4126 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9004 2.0434 2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9935 2.8976 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4376 2.8795 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3751 -0.5815 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2532 0.9288 3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6346 -0.5556 3.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9945 -1.2727 3.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4388 0.3818 4.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 1.3436 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2316 0.3309 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.2199 2.6424 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6902 3.4699 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3324 1.4930 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
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75162 1 0
76163 1 0
M END
PDB for NP0012185 (Stenothricin D)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -7.779 6.562 -0.482 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.973 5.596 0.634 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.392 4.382 0.644 0.00 0.00 C+0 HETATM 4 N UNK 0 -6.577 4.058 -0.457 0.00 0.00 N+0 HETATM 5 C UNK 0 -5.289 3.478 -0.494 0.00 0.00 C+0 HETATM 6 O UNK 0 -5.207 2.303 -1.019 0.00 0.00 O+0 HETATM 7 C UNK 0 -4.024 4.055 -0.012 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.084 4.907 1.199 0.00 0.00 C+0 HETATM 9 N UNK 0 -4.577 4.181 2.346 0.00 0.00 N+0 HETATM 10 N UNK 0 -3.432 4.755 -1.157 0.00 0.00 N+0 HETATM 11 C UNK 0 -2.459 4.226 -2.009 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.632 4.228 -3.263 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.148 3.624 -1.539 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.073 4.704 -1.742 0.00 0.00 C+0 HETATM 15 O UNK 0 1.185 4.244 -1.410 0.00 0.00 O+0 HETATM 16 N UNK 0 -0.813 2.510 -2.400 0.00 0.00 N+0 HETATM 17 C UNK 0 -0.908 1.147 -2.128 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.680 0.463 -2.895 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.216 0.375 -1.044 0.00 0.00 C+0 HETATM 20 N UNK 0 1.134 0.817 -0.857 0.00 0.00 N+0 HETATM 21 C UNK 0 2.236 0.020 -1.250 0.00 0.00 C+0 HETATM 22 O UNK 0 1.973 -1.119 -1.763 0.00 0.00 O+0 HETATM 23 C UNK 0 3.650 0.413 -1.118 0.00 0.00 C+0 HETATM 24 C UNK 0 3.890 1.717 -1.919 0.00 0.00 C+0 HETATM 25 S UNK 0 3.529 1.470 -3.637 0.00 0.00 S+0 HETATM 26 O UNK 0 2.065 1.146 -3.790 0.00 0.00 O+0 HETATM 27 O UNK 0 3.835 2.747 -4.373 0.00 0.00 O+0 HETATM 28 O UNK 0 4.516 0.265 -4.283 0.00 0.00 O+0 HETATM 29 N UNK 0 4.522 -0.614 -1.630 0.00 0.00 N+0 HETATM 30 C UNK 0 5.890 -0.787 -1.336 0.00 0.00 C+0 HETATM 31 O UNK 0 6.444 0.031 -0.556 0.00 0.00 O+0 HETATM 32 C UNK 0 6.640 -1.917 -1.950 0.00 0.00 C+0 HETATM 33 C UNK 0 8.091 -1.722 -1.820 0.00 0.00 C+0 HETATM 34 O UNK 0 8.738 -1.475 -2.817 0.00 0.00 O+0 HETATM 35 C UNK 0 8.783 -1.814 -0.527 0.00 0.00 C+0 HETATM 36 C UNK 0 9.294 -3.161 -0.166 0.00 0.00 C+0 HETATM 37 C UNK 0 10.205 -3.861 -1.053 0.00 0.00 C+0 HETATM 38 C UNK 0 11.508 -3.385 -1.491 0.00 0.00 C+0 HETATM 39 C UNK 0 12.573 -3.090 -0.541 0.00 0.00 C+0 HETATM 40 C UNK 0 12.409 -1.913 0.399 0.00 0.00 C+0 HETATM 41 C UNK 0 12.312 -0.634 -0.345 0.00 0.00 C+0 HETATM 42 C UNK 0 12.107 0.565 0.482 0.00 0.00 C+0 HETATM 43 C UNK 0 13.132 1.024 1.415 0.00 0.00 C+0 HETATM 44 C UNK 0 12.566 2.310 2.080 0.00 0.00 C+0 HETATM 45 C UNK 0 13.636 0.173 2.502 0.00 0.00 C+0 HETATM 46 C UNK 0 12.597 -0.315 3.471 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.060 0.341 0.204 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.504 0.304 -0.260 0.00 0.00 C+0 HETATM 49 O UNK 0 -0.721 -0.620 1.134 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.455 -1.933 1.057 0.00 0.00 C+0 HETATM 51 O UNK 0 0.661 -2.456 1.324 0.00 0.00 O+0 HETATM 52 C UNK 0 -1.540 -2.886 0.624 0.00 0.00 C+0 HETATM 53 N UNK 0 -2.615 -2.784 1.588 0.00 0.00 N+0 HETATM 54 C UNK 0 -2.173 -2.733 3.001 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.981 -2.709 1.367 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.662 -1.771 1.915 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.841 -3.631 0.521 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.078 -4.774 0.004 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.787 -5.722 -0.867 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.947 -6.507 -0.472 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.221 -5.838 -0.090 0.00 0.00 C+0 HETATM 62 N UNK 0 -8.196 -6.922 0.177 0.00 0.00 N+0 HETATM 63 N UNK 0 -5.599 -2.911 -0.464 0.00 0.00 N+0 HETATM 64 C UNK 0 -6.298 -1.703 -0.350 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.936 -0.731 -1.145 0.00 0.00 O+0 HETATM 66 C UNK 0 -7.411 -1.331 0.541 0.00 0.00 C+0 HETATM 67 C UNK 0 -8.182 -2.546 1.061 0.00 0.00 C+0 HETATM 68 O UNK 0 -9.304 -2.097 1.792 0.00 0.00 O+0 HETATM 69 N UNK 0 -8.399 -0.614 -0.297 0.00 0.00 N+0 HETATM 70 C UNK 0 -8.754 0.734 -0.139 0.00 0.00 C+0 HETATM 71 O UNK 0 -8.774 1.414 -1.223 0.00 0.00 O+0 HETATM 72 C UNK 0 -9.102 1.457 1.090 0.00 0.00 C+0 HETATM 73 C UNK 0 -10.373 2.256 0.989 0.00 0.00 C+0 HETATM 74 C UNK 0 -10.591 2.949 2.326 0.00 0.00 C+0 HETATM 75 C UNK 0 -10.554 3.113 -0.191 0.00 0.00 C+0 HETATM 76 N UNK 0 -8.006 2.133 1.736 0.00 0.00 N+0 HETATM 77 C UNK 0 -7.696 3.495 1.786 0.00 0.00 C+0 HETATM 78 O UNK 0 -7.656 4.093 2.925 0.00 0.00 O+0 HETATM 79 H UNK 0 -6.840 6.304 -1.005 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.628 7.555 0.002 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.659 6.539 -1.162 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.600 5.886 1.466 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.041 4.302 -1.409 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.349 3.180 0.265 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.035 5.197 1.447 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.609 5.872 1.047 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.859 3.199 2.034 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.869 4.051 3.092 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.769 5.732 -1.355 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.276 3.378 -0.487 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.343 5.553 -1.088 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.111 5.078 -2.794 0.00 0.00 H+0 HETATM 93 H UNK 0 1.419 4.423 -0.469 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.459 2.819 -3.371 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.137 -0.712 -1.373 0.00 0.00 H+0 HETATM 96 H UNK 0 1.306 1.744 -0.418 0.00 0.00 H+0 HETATM 97 H UNK 0 3.926 0.694 -0.098 0.00 0.00 H+0 HETATM 98 H UNK 0 4.939 2.000 -1.729 0.00 0.00 H+0 HETATM 99 H UNK 0 3.257 2.503 -1.468 0.00 0.00 H+0 HETATM 100 H UNK 0 4.752 0.528 -5.192 0.00 0.00 H+0 HETATM 101 H UNK 0 4.090 -1.327 -2.306 0.00 0.00 H+0 HETATM 102 H UNK 0 6.257 -2.836 -1.451 0.00 0.00 H+0 HETATM 103 H UNK 0 6.340 -1.934 -3.039 0.00 0.00 H+0 HETATM 104 H UNK 0 7.946 -1.621 0.248 0.00 0.00 H+0 HETATM 105 H UNK 0 9.461 -0.963 -0.314 0.00 0.00 H+0 HETATM 106 H UNK 0 8.344 -3.819 -0.088 0.00 0.00 H+0 HETATM 107 H UNK 0 9.615 -3.118 0.901 0.00 0.00 H+0 HETATM 108 H UNK 0 9.610 -4.242 -1.980 0.00 0.00 H+0 HETATM 109 H UNK 0 10.399 -4.892 -0.560 0.00 0.00 H+0 HETATM 110 H UNK 0 11.443 -2.504 -2.205 0.00 0.00 H+0 HETATM 111 H UNK 0 11.937 -4.184 -2.203 0.00 0.00 H+0 HETATM 112 H UNK 0 13.550 -2.965 -1.066 0.00 0.00 H+0 HETATM 113 H UNK 0 12.746 -3.970 0.137 0.00 0.00 H+0 HETATM 114 H UNK 0 11.627 -2.043 1.151 0.00 0.00 H+0 HETATM 115 H UNK 0 13.372 -1.914 0.978 0.00 0.00 H+0 HETATM 116 H UNK 0 13.288 -0.529 -0.965 0.00 0.00 H+0 HETATM 117 H UNK 0 11.551 -0.636 -1.162 0.00 0.00 H+0 HETATM 118 H UNK 0 11.104 0.496 1.040 0.00 0.00 H+0 HETATM 119 H UNK 0 11.872 1.480 -0.191 0.00 0.00 H+0 HETATM 120 H UNK 0 14.033 1.413 0.845 0.00 0.00 H+0 HETATM 121 H UNK 0 11.900 2.043 2.903 0.00 0.00 H+0 HETATM 122 H UNK 0 11.993 2.898 1.339 0.00 0.00 H+0 HETATM 123 H UNK 0 13.438 2.880 2.421 0.00 0.00 H+0 HETATM 124 H UNK 0 14.375 -0.582 2.280 0.00 0.00 H+0 HETATM 125 H UNK 0 14.253 0.929 3.167 0.00 0.00 H+0 HETATM 126 H UNK 0 11.635 -0.556 3.013 0.00 0.00 H+0 HETATM 127 H UNK 0 12.995 -1.273 3.918 0.00 0.00 H+0 HETATM 128 H UNK 0 12.439 0.382 4.327 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.958 1.344 0.724 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.232 0.331 0.551 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.645 1.245 -0.861 0.00 0.00 H+0 HETATM 132 H UNK 0 -2.642 -0.504 -1.000 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.791 -2.604 -0.394 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.171 -3.935 0.617 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.097 -2.486 3.086 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.401 -3.677 3.526 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.782 -1.933 3.499 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.521 -4.066 1.337 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.150 -4.462 -0.569 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.728 -5.366 0.914 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.047 -5.232 -1.877 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.024 -6.514 -1.269 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.248 -7.237 -1.310 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.648 -7.266 0.339 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.222 -5.232 0.812 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.664 -5.229 -0.895 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.718 -7.095 -0.691 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.638 -7.760 0.428 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.615 -3.390 -1.432 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.144 -0.742 1.419 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.583 -3.096 1.847 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.548 -3.179 0.256 0.00 0.00 H+0 HETATM 153 H UNK 0 -10.024 -1.960 1.119 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.816 -1.241 -1.054 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.410 0.620 1.823 0.00 0.00 H+0 HETATM 156 H UNK 0 -11.213 1.490 0.953 0.00 0.00 H+0 HETATM 157 H UNK 0 -11.645 2.898 2.665 0.00 0.00 H+0 HETATM 158 H UNK 0 -10.330 4.034 2.274 0.00 0.00 H+0 HETATM 159 H UNK 0 -9.992 2.438 3.125 0.00 0.00 H+0 HETATM 160 H UNK 0 -11.186 3.999 0.137 0.00 0.00 H+0 HETATM 161 H UNK 0 -11.220 2.642 -0.982 0.00 0.00 H+0 HETATM 162 H UNK 0 -9.690 3.470 -0.733 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.332 1.493 2.267 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 82 CONECT 3 2 4 77 CONECT 4 3 5 83 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 10 84 CONECT 8 7 9 85 86 CONECT 9 8 87 88 CONECT 10 7 11 89 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 16 90 CONECT 14 13 15 91 92 CONECT 15 14 93 CONECT 16 13 17 94 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 47 95 CONECT 20 19 21 96 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 29 97 CONECT 24 23 25 98 99 CONECT 25 24 26 27 28 CONECT 26 25 CONECT 27 25 CONECT 28 25 100 CONECT 29 23 30 101 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 102 103 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 104 105 CONECT 36 35 37 106 107 CONECT 37 36 38 108 109 CONECT 38 37 39 110 111 CONECT 39 38 40 112 113 CONECT 40 39 41 114 115 CONECT 41 40 42 116 117 CONECT 42 41 43 118 119 CONECT 43 42 44 45 120 CONECT 44 43 121 122 123 CONECT 45 43 46 124 125 CONECT 46 45 126 127 128 CONECT 47 19 48 49 129 CONECT 48 47 130 131 132 CONECT 49 47 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 133 134 CONECT 53 52 54 55 CONECT 54 53 135 136 137 CONECT 55 53 56 57 CONECT 56 55 CONECT 57 55 58 63 138 CONECT 58 57 59 139 140 CONECT 59 58 60 141 142 CONECT 60 59 61 143 144 CONECT 61 60 62 145 146 CONECT 62 61 147 148 CONECT 63 57 64 149 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 69 150 CONECT 67 66 68 151 152 CONECT 68 67 153 CONECT 69 66 70 154 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 76 155 CONECT 73 72 74 75 156 CONECT 74 73 157 158 159 CONECT 75 73 160 161 162 CONECT 76 72 77 163 CONECT 77 76 78 3 CONECT 78 77 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 4 CONECT 84 7 CONECT 85 8 CONECT 86 8 CONECT 87 9 CONECT 88 9 CONECT 89 10 CONECT 90 13 CONECT 91 14 CONECT 92 14 CONECT 93 15 CONECT 94 16 CONECT 95 19 CONECT 96 20 CONECT 97 23 CONECT 98 24 CONECT 99 24 CONECT 100 28 CONECT 101 29 CONECT 102 32 CONECT 103 32 CONECT 104 35 CONECT 105 35 CONECT 106 36 CONECT 107 36 CONECT 108 37 CONECT 109 37 CONECT 110 38 CONECT 111 38 CONECT 112 39 CONECT 113 39 CONECT 114 40 CONECT 115 40 CONECT 116 41 CONECT 117 41 CONECT 118 42 CONECT 119 42 CONECT 120 43 CONECT 121 44 CONECT 122 44 CONECT 123 44 CONECT 124 45 CONECT 125 45 CONECT 126 46 CONECT 127 46 CONECT 128 46 CONECT 129 47 CONECT 130 48 CONECT 131 48 CONECT 132 48 CONECT 133 52 CONECT 134 52 CONECT 135 54 CONECT 136 54 CONECT 137 54 CONECT 138 57 CONECT 139 58 CONECT 140 58 CONECT 141 59 CONECT 142 59 CONECT 143 60 CONECT 144 60 CONECT 145 61 CONECT 146 61 CONECT 147 62 CONECT 148 62 CONECT 149 63 CONECT 150 66 CONECT 151 67 CONECT 152 67 CONECT 153 68 CONECT 154 69 CONECT 155 72 CONECT 156 73 CONECT 157 74 CONECT 158 74 CONECT 159 74 CONECT 160 75 CONECT 161 75 CONECT 162 75 CONECT 163 76 MASTER 0 0 0 0 0 0 0 0 163 0 326 0 END SMILES for NP0012185 (Stenothricin D)[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(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])C(=O)C([H])([H])C(=O)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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[S](=O)(=O)O[H])[C@]([H])(OC(=O)C([H])([H])N(C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])N([H])[H])=C(/[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0012185 (Stenothricin D)InChI=1S/C49H85N11O17S/c1-8-29(5)18-14-12-10-11-13-15-19-31(63)22-38(64)52-37(27-78(74,75)76)46(70)59-41-30(6)77-39(65)24-60(7)49(73)33(20-16-17-21-50)54-44(68)35(25-61)56-47(71)40(28(3)4)58-42(66)32(9-2)53-43(67)34(23-51)55-45(69)36(26-62)57-48(41)72/h9,28-30,33-37,40-41,61-62H,8,10-27,50-51H2,1-7H3,(H,52,64)(H,53,67)(H,54,68)(H,55,69)(H,56,71)(H,57,72)(H,58,66)(H,59,70)(H,74,75,76)/b32-9-/t29-,30+,33-,34-,35-,36-,37-,40-,41-/m0/s1 3D Structure for NP0012185 (Stenothricin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C49H85N11O17S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1132.3400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1131.58456 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-{[(6S,9S,12S,15Z,18S,21S,24S,25R)-6-(4-aminobutyl)-18-(aminomethyl)-15-ethylidene-9,21-bis(hydroxymethyl)-4,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-2-[(12S)-12-methyl-3-oxotetradecanamido]ethane-1-sulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-{[(6S,9S,12S,15Z,18S,21S,24S,25R)-6-(4-aminobutyl)-18-(aminomethyl)-15-ethylidene-9,21-bis(hydroxymethyl)-12-isopropyl-4,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-2-[(12S)-12-methyl-3-oxotetradecanamido]ethanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)CCCCCCCCC(=O)CC(=O)N[C@@H](CS(O)(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)CN(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)\C(NC(=O)[C@H](CN)NC(=O)[C@H](CO)NC1=O)=C\C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H85N11O17S/c1-8-29(5)18-14-12-10-11-13-15-19-31(63)22-38(64)52-37(27-78(74,75)76)46(70)59-41-30(6)77-39(65)24-60(7)49(73)33(20-16-17-21-50)54-44(68)35(25-61)56-47(71)40(28(3)4)58-42(66)32(9-2)53-43(67)34(23-51)55-45(69)36(26-62)57-48(41)72/h9,28-30,33-37,40-41,61-62H,8,10-27,50-51H2,1-7H3,(H,52,64)(H,53,67)(H,54,68)(H,55,69)(H,56,71)(H,57,72)(H,58,66)(H,59,70)(H,74,75,76)/b32-9-/t29?,30-,33+,34+,35+,36+,37+,40+,41+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PHDNRQWSNXDWOT-NSXDZLSWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA007735 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78442590 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102365415 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
