Showing NP-Card for [D-Asp³]MC‐M(O2)R (NP0013411)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:46:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:14:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013411 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Asp³]MC‐M(O2)R | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Asp³]MC‐M(O2)R is found in Dolichospermum flos-aquae and Dolichospermum flos-aquae NIVA-CYA 656. Based on a literature review very few articles have been published on (5R,8S,11R,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-(2-methanesulfonylethyl)-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013411 ([D-Asp³]MC‐M(O2)R)
Mrv1652307042106563D
142143 0 0 0 0 999 V2000
-6.4016 -5.2414 -1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3143 -4.7884 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2559 -3.3629 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7184 -2.6149 -1.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7678 -2.7376 0.1181 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1054 -2.9866 1.4859 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2994 -4.4984 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3379 -2.2845 1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9738 -2.8783 2.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8692 -1.0925 1.4417 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2379 0.2083 1.3443 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2656 1.3202 1.4778 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3272 1.3086 0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4065 2.6964 0.7627 S 0 0 1 0 0 6 0 0 0 0 0 0
-10.7128 2.7758 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0249 2.5402 2.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6247 3.9766 0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1928 0.4561 2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1302 -0.3573 3.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3056 1.5235 2.2405 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8346 2.1651 1.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2687 3.5912 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8596 4.1089 1.9105 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0073 4.3277 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 2.2205 1.0185 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7912 3.5658 0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0346 4.4666 1.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1082 3.8910 -0.5592 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 3.2039 -1.1589 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1923 3.1613 -0.2974 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7799 4.4898 0.0315 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9699 5.4571 0.7934 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6812 6.6431 1.0793 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5349 7.3424 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0072 8.5311 1.2078 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1008 7.0883 -0.7430 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 1.8365 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5469 1.8602 -2.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2933 0.6422 -1.4725 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5992 0.2843 -1.9354 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4285 -0.3102 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7092 -0.1324 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5551 -0.7050 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 -1.4947 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8476 -0.4698 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8677 -0.9216 1.3143 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6534 -2.1852 2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5545 0.1761 2.0595 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2802 1.1183 1.1352 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3562 0.4740 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2179 -0.0433 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2396 -0.6466 -1.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4872 -0.7463 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6701 -0.2393 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6430 0.3549 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5765 -0.4358 2.8309 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4579 -0.1455 4.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3988 -0.8802 -2.9244 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9339 -0.5497 -4.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 -1.2752 -3.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 -0.8171 -4.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6877 -2.1155 -2.0776 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1564 -3.3096 -1.5110 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2327 -3.3480 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7529 -2.3687 0.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 -4.3918 0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9038 -4.5012 -2.0568 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3874 -4.3848 -1.9817 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9245 -5.4168 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1163 -6.0704 -0.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 -5.7243 -0.9929 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6647 -7.0600 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2110 -4.5839 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5079 -6.2692 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0465 -1.9660 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2628 -2.7145 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 -5.0374 1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0705 -4.8898 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7464 -4.5975 2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8812 -1.1253 1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7986 0.2331 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8206 2.2935 1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8130 1.0809 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8575 1.5406 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8788 0.3820 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0508 3.8234 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6106 2.2289 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3714 2.3785 -1.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9087 1.9344 3.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1570 1.5829 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6072 4.2780 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9688 1.4077 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0134 2.0067 2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4761 4.7419 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 3.8002 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 2.6582 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0308 2.5486 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7696 4.3857 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0986 5.0206 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 5.0273 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 5.7721 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 9.0477 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9801 8.8829 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 7.5019 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9561 6.4729 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2133 -0.1185 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 1.0384 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9095 -0.9110 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1690 0.4767 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4214 -1.2879 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9135 -1.0147 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7026 -2.5296 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 0.1851 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7353 -1.2355 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9615 -2.9045 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4596 -2.0367 3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6211 -2.8068 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9270 0.7111 2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5800 1.6057 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7875 1.8832 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2714 0.0066 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1096 -1.0469 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2811 -1.2226 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6705 -0.3301 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7932 0.7471 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3026 -0.6667 4.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5866 0.9443 4.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5305 -0.4885 4.6345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9384 -1.7969 -2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 -1.2272 -5.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 0.5248 -4.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 -0.7508 -4.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6527 -1.7891 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9176 -3.4488 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6367 -4.3224 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 -4.5368 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5120 -5.4571 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8638 -4.5737 -2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7744 -3.4090 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1348 -7.8237 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3743 -7.2277 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7439 -7.2806 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 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
14 13 1 6 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 2 0 0 0 0
11 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
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21 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 3 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
29 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
48 56 1 0 0 0 0
56 57 1 0 0 0 0
40 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
62 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
63 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 2 1 0 0 0 0
55 50 1 0 0 0 0
1 73 1 0 0 0 0
1 74 1 0 0 0 0
5 75 1 0 0 0 0
6 76 1 1 0 0 0
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10 80 1 0 0 0 0
11 81 1 6 0 0 0
12 82 1 0 0 0 0
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13 84 1 0 0 0 0
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15 86 1 0 0 0 0
15 87 1 0 0 0 0
15 88 1 0 0 0 0
20 89 1 0 0 0 0
21 90 1 6 0 0 0
24 91 1 0 0 0 0
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25 93 1 0 0 0 0
28 94 1 0 0 0 0
29 95 1 6 0 0 0
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42109 1 0 0 0 0
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52122 1 0 0 0 0
53123 1 0 0 0 0
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72140 1 0 0 0 0
72141 1 0 0 0 0
72142 1 0 0 0 0
M END
3D MOL for NP0013411 ([D-Asp³]MC‐M(O2)R)
RDKit 3D
142143 0 0 0 0 0 0 0 0999 V2000
-6.4016 -5.2414 -1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3143 -4.7884 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2559 -3.3629 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7184 -2.6149 -1.9653 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7678 -2.7376 0.1181 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1054 -2.9866 1.4859 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2994 -4.4984 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3379 -2.2845 1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9738 -2.8783 2.8728 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8692 -1.0925 1.4417 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2379 0.2083 1.3443 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2656 1.3202 1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3272 1.3086 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4065 2.6964 0.7627 S 0 0 1 0 0 6 0 0 0 0 0 0
-10.7128 2.7758 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0249 2.5402 2.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6247 3.9766 0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1928 0.4561 2.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1302 -0.3573 3.3124 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3056 1.5235 2.2405 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8346 2.1651 1.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2687 3.5912 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8596 4.1089 1.9105 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0073 4.3277 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 2.2205 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7912 3.5658 0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0346 4.4666 1.4900 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1082 3.8910 -0.5592 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 3.2039 -1.1589 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1923 3.1613 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 4.4898 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9699 5.4571 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6812 6.6431 1.0793 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5349 7.3424 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0072 8.5311 1.2078 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1008 7.0883 -0.7430 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 1.8365 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5469 1.8602 -2.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2933 0.6422 -1.4725 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5992 0.2843 -1.9354 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4285 -0.3102 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7092 -0.1324 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5551 -0.7050 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9511 -1.4947 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8476 -0.4698 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8677 -0.9216 1.3143 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6534 -2.1852 2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5545 0.1761 2.0595 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2802 1.1183 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3562 0.4740 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2179 -0.0433 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2396 -0.6466 -1.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4872 -0.7463 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6701 -0.2393 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6430 0.3549 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5765 -0.4358 2.8309 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4579 -0.1455 4.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3988 -0.8802 -2.9244 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9339 -0.5497 -4.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0309 -1.2752 -3.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6812 -0.8171 -4.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6877 -2.1155 -2.0776 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1564 -3.3096 -1.5110 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2327 -3.3480 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7529 -2.3687 0.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 -4.3918 0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9038 -4.5012 -2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3874 -4.3848 -1.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9245 -5.4168 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
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72142 1 0
M END
3D SDF for NP0013411 ([D-Asp³]MC‐M(O2)R)
Mrv1652307042106563D
142143 0 0 0 0 999 V2000
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57128 1 0 0 0 0
58129 1 1 0 0 0
59130 1 0 0 0 0
59131 1 0 0 0 0
59132 1 0 0 0 0
62133 1 0 0 0 0
63134 1 1 0 0 0
66135 1 0 0 0 0
67136 1 0 0 0 0
67137 1 0 0 0 0
68138 1 0 0 0 0
68139 1 0 0 0 0
72140 1 0 0 0 0
72141 1 0 0 0 0
72142 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013411
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[S](=O)(=O)C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H70N10O14S/c1-26(23-27(2)37(71-7)24-31-13-10-9-11-14-31)16-17-32-28(3)40(60)55-35(45(65)66)18-19-39(59)57(6)30(5)42(62)51-29(4)41(61)54-34(20-22-72(8,69)70)44(64)56-36(46(67)68)25-38(58)52-33(43(63)53-32)15-12-21-50-47(48)49/h9-11,13-14,16-17,23,27-29,32-37H,5,12,15,18-22,24-25H2,1-4,6-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1
> <INCHI_KEY>
OKBMXOMXWWVSNC-QTDAUVDESA-N
> <FORMULA>
C47H70N10O14S
> <MOLECULAR_WEIGHT>
1031.19
> <EXACT_MASS>
1030.479368148
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
107.08323979933192
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-(2-methanesulfonylethyl)-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
0.41
> <JCHEM_LOGP>
-4.820581301843826
> <ALOGPS_LOGS>
-5.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.553485609806461
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9360187842974805
> <JCHEM_PKA_STRONGEST_BASIC>
10.8153677693236
> <JCHEM_POLAR_SURFACE_AREA>
377.28
> <JCHEM_REFRACTIVITY>
263.6314000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.46e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-(2-methanesulfonylethyl)-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013411 ([D-Asp³]MC‐M(O2)R)
RDKit 3D
142143 0 0 0 0 0 0 0 0999 V2000
-6.4016 -5.2414 -1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3143 -4.7884 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1054 -2.9866 1.4859 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2994 -4.4984 1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3379 -2.2845 1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2379 0.2083 1.3443 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2656 1.3202 1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3272 1.3086 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4065 2.6964 0.7627 S 0 0 1 0 0 6 0 0 0 0 0 0
-10.7128 2.7758 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0249 2.5402 2.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0005 3.2039 -1.1589 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1923 3.1613 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 4.4898 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9699 5.4571 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6812 6.6431 1.0793 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5349 7.3424 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0072 8.5311 1.2078 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1008 7.0883 -0.7430 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.7092 -0.1324 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9511 -1.4947 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8476 -0.4698 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8677 -0.9216 1.3143 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.5545 0.1761 2.0595 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2802 1.1183 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.6430 0.3549 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3988 -0.8802 -2.9244 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.6647 -7.0600 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2110 -4.5839 -2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3042 3.8002 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 2.6582 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0308 2.5486 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7696 4.3857 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0986 5.0206 -0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6047 5.0273 1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0306 5.7721 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 9.0477 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9801 8.8829 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6997 7.5019 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9561 6.4729 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2133 -0.1185 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 1.0384 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9095 -0.9110 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1690 0.4767 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4214 -1.2879 2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9135 -1.0147 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7026 -2.5296 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 0.1851 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7353 -1.2355 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9615 -2.9045 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9270 0.7111 2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5800 1.6057 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7875 1.8832 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2714 0.0066 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.6705 -0.3301 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7932 0.7471 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3026 -0.6667 4.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5866 0.9443 4.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9384 -1.7969 -2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 -1.2272 -5.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 0.5248 -4.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6527 -1.7891 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3743 -7.2277 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7439 -7.2806 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
14 13 1 6
14 15 1 0
14 16 2 0
14 17 2 0
11 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
21 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 3
34 35 1 0
34 36 1 0
29 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 1 0
43 45 2 0
45 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
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56 57 1 0
40 58 1 0
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62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
63 67 1 0
67 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
71 2 1 0
55 50 1 0
1 73 1 0
1 74 1 0
5 75 1 0
6 76 1 1
7 77 1 0
7 78 1 0
7 79 1 0
10 80 1 0
11 81 1 6
12 82 1 0
12 83 1 0
13 84 1 0
13 85 1 0
15 86 1 0
15 87 1 0
15 88 1 0
20 89 1 0
21 90 1 6
24 91 1 0
25 92 1 0
25 93 1 0
28 94 1 0
29 95 1 6
30 96 1 0
30 97 1 0
31 98 1 0
31 99 1 0
32100 1 0
32101 1 0
35102 1 0
35103 1 0
36104 1 0
36105 1 0
39106 1 0
40107 1 6
41108 1 0
42109 1 0
44110 1 0
44111 1 0
44112 1 0
45113 1 0
46114 1 6
47115 1 0
47116 1 0
47117 1 0
48118 1 1
49119 1 0
49120 1 0
51121 1 0
52122 1 0
53123 1 0
54124 1 0
55125 1 0
57126 1 0
57127 1 0
57128 1 0
58129 1 1
59130 1 0
59131 1 0
59132 1 0
62133 1 0
63134 1 1
66135 1 0
67136 1 0
67137 1 0
68138 1 0
68139 1 0
72140 1 0
72141 1 0
72142 1 0
M END
PDB for NP0013411 ([D-Asp³]MC‐M(O2)R)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -6.402 -5.241 -1.956 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.314 -4.788 -1.323 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.256 -3.363 -1.030 0.00 0.00 C+0 HETATM 4 O UNK 0 -5.718 -2.615 -1.965 0.00 0.00 O+0 HETATM 5 N UNK 0 -4.768 -2.738 0.118 0.00 0.00 N+0 HETATM 6 C UNK 0 -5.105 -2.987 1.486 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.299 -4.498 1.692 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.338 -2.285 1.925 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.974 -2.878 2.873 0.00 0.00 O+0 HETATM 10 N UNK 0 -6.869 -1.093 1.442 0.00 0.00 N+0 HETATM 11 C UNK 0 -6.238 0.208 1.344 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.266 1.320 1.478 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.327 1.309 0.424 0.00 0.00 C+0 HETATM 14 S UNK 0 -9.406 2.696 0.763 0.00 0.00 S+0 HETATM 15 C UNK 0 -10.713 2.776 -0.437 0.00 0.00 C+0 HETATM 16 O UNK 0 -10.025 2.540 2.139 0.00 0.00 O+0 HETATM 17 O UNK 0 -8.625 3.977 0.770 0.00 0.00 O+0 HETATM 18 C UNK 0 -5.193 0.456 2.340 0.00 0.00 C+0 HETATM 19 O UNK 0 -5.130 -0.357 3.312 0.00 0.00 O+0 HETATM 20 N UNK 0 -4.306 1.524 2.240 0.00 0.00 N+0 HETATM 21 C UNK 0 -3.835 2.165 1.030 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.269 3.591 0.958 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.860 4.109 1.911 0.00 0.00 O+0 HETATM 24 O UNK 0 -4.007 4.328 -0.182 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.299 2.220 1.018 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.791 3.566 0.624 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.035 4.467 1.490 0.00 0.00 O+0 HETATM 28 N UNK 0 -1.108 3.891 -0.559 0.00 0.00 N+0 HETATM 29 C UNK 0 -0.001 3.204 -1.159 0.00 0.00 C+0 HETATM 30 C UNK 0 1.192 3.161 -0.297 0.00 0.00 C+0 HETATM 31 C UNK 0 1.780 4.490 0.032 0.00 0.00 C+0 HETATM 32 C UNK 0 0.970 5.457 0.793 0.00 0.00 C+0 HETATM 33 N UNK 0 1.681 6.643 1.079 0.00 0.00 N+0 HETATM 34 C UNK 0 2.535 7.342 0.521 0.00 0.00 C+0 HETATM 35 N UNK 0 3.007 8.531 1.208 0.00 0.00 N+0 HETATM 36 N UNK 0 3.101 7.088 -0.743 0.00 0.00 N+0 HETATM 37 C UNK 0 -0.424 1.837 -1.650 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.547 1.860 -2.273 0.00 0.00 O+0 HETATM 39 N UNK 0 0.293 0.642 -1.472 0.00 0.00 N+0 HETATM 40 C UNK 0 1.599 0.284 -1.935 0.00 0.00 C+0 HETATM 41 C UNK 0 2.429 -0.310 -0.825 0.00 0.00 C+0 HETATM 42 C UNK 0 3.709 -0.132 -0.721 0.00 0.00 C+0 HETATM 43 C UNK 0 4.555 -0.705 0.361 0.00 0.00 C+0 HETATM 44 C UNK 0 3.951 -1.495 1.435 0.00 0.00 C+0 HETATM 45 C UNK 0 5.848 -0.470 0.372 0.00 0.00 C+0 HETATM 46 C UNK 0 6.868 -0.922 1.314 0.00 0.00 C+0 HETATM 47 C UNK 0 6.653 -2.185 2.066 0.00 0.00 C+0 HETATM 48 C UNK 0 7.555 0.176 2.059 0.00 0.00 C+0 HETATM 49 C UNK 0 8.280 1.118 1.135 0.00 0.00 C+0 HETATM 50 C UNK 0 9.356 0.474 0.348 0.00 0.00 C+0 HETATM 51 C UNK 0 9.218 -0.043 -0.917 0.00 0.00 C+0 HETATM 52 C UNK 0 10.240 -0.647 -1.630 0.00 0.00 C+0 HETATM 53 C UNK 0 11.487 -0.746 -1.054 0.00 0.00 C+0 HETATM 54 C UNK 0 11.670 -0.239 0.215 0.00 0.00 C+0 HETATM 55 C UNK 0 10.643 0.355 0.905 0.00 0.00 C+0 HETATM 56 O UNK 0 8.576 -0.436 2.831 0.00 0.00 O+0 HETATM 57 C UNK 0 8.458 -0.146 4.178 0.00 0.00 C+0 HETATM 58 C UNK 0 1.399 -0.880 -2.924 0.00 0.00 C+0 HETATM 59 C UNK 0 1.934 -0.550 -4.294 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.031 -1.275 -3.019 0.00 0.00 C+0 HETATM 61 O UNK 0 -0.681 -0.817 -4.016 0.00 0.00 O+0 HETATM 62 N UNK 0 -0.688 -2.115 -2.078 0.00 0.00 N+0 HETATM 63 C UNK 0 -0.156 -3.310 -1.511 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.233 -3.348 -0.033 0.00 0.00 C+0 HETATM 65 O UNK 0 -0.753 -2.369 0.555 0.00 0.00 O+0 HETATM 66 O UNK 0 0.232 -4.392 0.730 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.904 -4.501 -2.057 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.387 -4.385 -1.982 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.925 -5.417 -1.080 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.116 -6.070 -0.339 0.00 0.00 O+0 HETATM 71 N UNK 0 -4.319 -5.724 -0.993 0.00 0.00 N+0 HETATM 72 C UNK 0 -4.665 -7.060 -0.544 0.00 0.00 C+0 HETATM 73 H UNK 0 -7.211 -4.584 -2.245 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.508 -6.269 -2.198 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.046 -1.966 -0.054 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.263 -2.715 2.129 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.355 -5.037 1.720 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.071 -4.890 1.012 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.746 -4.598 2.728 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.881 -1.125 1.098 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.799 0.233 0.297 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.821 2.293 1.655 0.00 0.00 H+0 HETATM 83 H UNK 0 -7.813 1.081 2.448 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.857 1.541 -0.560 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.879 0.382 0.334 0.00 0.00 H+0 HETATM 86 H UNK 0 -11.051 3.823 -0.589 0.00 0.00 H+0 HETATM 87 H UNK 0 -11.611 2.229 -0.056 0.00 0.00 H+0 HETATM 88 H UNK 0 -10.371 2.378 -1.425 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.909 1.934 3.140 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.157 1.583 0.151 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.607 4.278 -1.001 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.969 1.408 0.361 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.013 2.007 2.097 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.476 4.742 -1.081 0.00 0.00 H+0 HETATM 95 H UNK 0 0.304 3.800 -2.085 0.00 0.00 H+0 HETATM 96 H UNK 0 0.890 2.658 0.671 0.00 0.00 H+0 HETATM 97 H UNK 0 2.031 2.549 -0.715 0.00 0.00 H+0 HETATM 98 H UNK 0 2.770 4.386 0.571 0.00 0.00 H+0 HETATM 99 H UNK 0 2.099 5.021 -0.922 0.00 0.00 H+0 HETATM 100 H UNK 0 0.605 5.027 1.770 0.00 0.00 H+0 HETATM 101 H UNK 0 0.031 5.772 0.273 0.00 0.00 H+0 HETATM 102 H UNK 0 2.363 9.048 1.824 0.00 0.00 H+0 HETATM 103 H UNK 0 3.980 8.883 1.098 0.00 0.00 H+0 HETATM 104 H UNK 0 2.700 7.502 -1.612 0.00 0.00 H+0 HETATM 105 H UNK 0 3.956 6.473 -0.891 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.213 -0.119 -0.917 0.00 0.00 H+0 HETATM 107 H UNK 0 2.136 1.038 -2.508 0.00 0.00 H+0 HETATM 108 H UNK 0 1.910 -0.911 -0.101 0.00 0.00 H+0 HETATM 109 H UNK 0 4.169 0.477 -1.483 0.00 0.00 H+0 HETATM 110 H UNK 0 4.421 -1.288 2.413 0.00 0.00 H+0 HETATM 111 H UNK 0 2.914 -1.015 1.590 0.00 0.00 H+0 HETATM 112 H UNK 0 3.703 -2.530 1.216 0.00 0.00 H+0 HETATM 113 H UNK 0 6.163 0.185 -0.484 0.00 0.00 H+0 HETATM 114 H UNK 0 7.735 -1.236 0.578 0.00 0.00 H+0 HETATM 115 H UNK 0 5.962 -2.905 1.593 0.00 0.00 H+0 HETATM 116 H UNK 0 6.460 -2.037 3.170 0.00 0.00 H+0 HETATM 117 H UNK 0 7.621 -2.807 2.121 0.00 0.00 H+0 HETATM 118 H UNK 0 6.927 0.711 2.793 0.00 0.00 H+0 HETATM 119 H UNK 0 7.580 1.606 0.421 0.00 0.00 H+0 HETATM 120 H UNK 0 8.787 1.883 1.780 0.00 0.00 H+0 HETATM 121 H UNK 0 8.271 0.007 -1.423 0.00 0.00 H+0 HETATM 122 H UNK 0 10.110 -1.047 -2.624 0.00 0.00 H+0 HETATM 123 H UNK 0 12.281 -1.223 -1.624 0.00 0.00 H+0 HETATM 124 H UNK 0 12.671 -0.330 0.648 0.00 0.00 H+0 HETATM 125 H UNK 0 10.793 0.747 1.893 0.00 0.00 H+0 HETATM 126 H UNK 0 9.303 -0.667 4.683 0.00 0.00 H+0 HETATM 127 H UNK 0 8.587 0.944 4.366 0.00 0.00 H+0 HETATM 128 H UNK 0 7.531 -0.489 4.635 0.00 0.00 H+0 HETATM 129 H UNK 0 1.938 -1.797 -2.600 0.00 0.00 H+0 HETATM 130 H UNK 0 1.426 -1.227 -5.017 0.00 0.00 H+0 HETATM 131 H UNK 0 1.700 0.525 -4.494 0.00 0.00 H+0 HETATM 132 H UNK 0 3.015 -0.751 -4.297 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.653 -1.789 -1.799 0.00 0.00 H+0 HETATM 134 H UNK 0 0.918 -3.449 -1.776 0.00 0.00 H+0 HETATM 135 H UNK 0 0.637 -4.322 1.648 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.626 -4.537 -3.153 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.512 -5.457 -1.633 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.864 -4.574 -2.992 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.774 -3.409 -1.677 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.135 -7.824 -1.143 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.374 -7.228 0.522 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.744 -7.281 -0.614 0.00 0.00 H+0 CONECT 1 2 73 74 CONECT 2 1 3 71 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 75 CONECT 6 5 7 8 76 CONECT 7 6 77 78 79 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 80 CONECT 11 10 12 18 81 CONECT 12 11 13 82 83 CONECT 13 12 14 84 85 CONECT 14 13 15 16 17 CONECT 15 14 86 87 88 CONECT 16 14 CONECT 17 14 CONECT 18 11 19 20 CONECT 19 18 CONECT 20 18 21 89 CONECT 21 20 22 25 90 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 91 CONECT 25 21 26 92 93 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 94 CONECT 29 28 30 37 95 CONECT 30 29 31 96 97 CONECT 31 30 32 98 99 CONECT 32 31 33 100 101 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 102 103 CONECT 36 34 104 105 CONECT 37 29 38 39 CONECT 38 37 CONECT 39 37 40 106 CONECT 40 39 41 58 107 CONECT 41 40 42 108 CONECT 42 41 43 109 CONECT 43 42 44 45 CONECT 44 43 110 111 112 CONECT 45 43 46 113 CONECT 46 45 47 48 114 CONECT 47 46 115 116 117 CONECT 48 46 49 56 118 CONECT 49 48 50 119 120 CONECT 50 49 51 55 CONECT 51 50 52 121 CONECT 52 51 53 122 CONECT 53 52 54 123 CONECT 54 53 55 124 CONECT 55 54 50 125 CONECT 56 48 57 CONECT 57 56 126 127 128 CONECT 58 40 59 60 129 CONECT 59 58 130 131 132 CONECT 60 58 61 62 CONECT 61 60 CONECT 62 60 63 133 CONECT 63 62 64 67 134 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 135 CONECT 67 63 68 136 137 CONECT 68 67 69 138 139 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 2 CONECT 72 71 140 141 142 CONECT 73 1 CONECT 74 1 CONECT 75 5 CONECT 76 6 CONECT 77 7 CONECT 78 7 CONECT 79 7 CONECT 80 10 CONECT 81 11 CONECT 82 12 CONECT 83 12 CONECT 84 13 CONECT 85 13 CONECT 86 15 CONECT 87 15 CONECT 88 15 CONECT 89 20 CONECT 90 21 CONECT 91 24 CONECT 92 25 CONECT 93 25 CONECT 94 28 CONECT 95 29 CONECT 96 30 CONECT 97 30 CONECT 98 31 CONECT 99 31 CONECT 100 32 CONECT 101 32 CONECT 102 35 CONECT 103 35 CONECT 104 36 CONECT 105 36 CONECT 106 39 CONECT 107 40 CONECT 108 41 CONECT 109 42 CONECT 110 44 CONECT 111 44 CONECT 112 44 CONECT 113 45 CONECT 114 46 CONECT 115 47 CONECT 116 47 CONECT 117 47 CONECT 118 48 CONECT 119 49 CONECT 120 49 CONECT 121 51 CONECT 122 52 CONECT 123 53 CONECT 124 54 CONECT 125 55 CONECT 126 57 CONECT 127 57 CONECT 128 57 CONECT 129 58 CONECT 130 59 CONECT 131 59 CONECT 132 59 CONECT 133 62 CONECT 134 63 CONECT 135 66 CONECT 136 67 CONECT 137 67 CONECT 138 68 CONECT 139 68 CONECT 140 72 CONECT 141 72 CONECT 142 72 MASTER 0 0 0 0 0 0 0 0 142 0 286 0 END SMILES for NP0013411 ([D-Asp³]MC‐M(O2)R)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[S](=O)(=O)C([H])([H])[H] INCHI for NP0013411 ([D-Asp³]MC‐M(O2)R)InChI=1S/C47H70N10O14S/c1-26(23-27(2)37(71-7)24-31-13-10-9-11-14-31)16-17-32-28(3)40(60)55-35(45(65)66)18-19-39(59)57(6)30(5)42(62)51-29(4)41(61)54-34(20-22-72(8,69)70)44(64)56-36(46(67)68)25-38(58)52-33(43(63)53-32)15-12-21-50-47(48)49/h9-11,13-14,16-17,23,27-29,32-37H,5,12,15,18-22,24-25H2,1-4,6-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1 3D Structure for NP0013411 ([D-Asp³]MC‐M(O2)R) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C47H70N10O14S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1031.1900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1030.47937 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-(2-methanesulfonylethyl)-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-(2-methanesulfonylethyl)-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H70N10O14S/c1-26(23-27(2)37(71-7)24-31-13-10-9-11-14-31)16-17-32-28(3)40(60)55-35(45(65)66)18-19-39(59)57(6)30(5)42(62)51-29(4)41(61)54-34(20-22-72(8,69)70)44(64)56-36(46(67)68)25-38(58)52-33(43(63)53-32)15-12-21-50-47(48)49/h9-11,13-14,16-17,23,27-29,32-37H,5,12,15,18-22,24-25H2,1-4,6-8H3,(H,51,62)(H,52,58)(H,53,63)(H,54,61)(H,55,60)(H,56,64)(H,65,66)(H,67,68)(H4,48,49,50)/b17-16+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OKBMXOMXWWVSNC-QTDAUVDESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028758 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684784 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
