Showing NP-Card for [D-Asp3]MC-(H2)YR (NP0021058)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:21:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021058 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Asp3]MC-(H2)YR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Asp3]MC-(H2)YR is found in Microcystis sp. 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-{[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]methyl}-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 NP0021058 ([D-Asp3]MC-(H2)YR)
Mrv1652307042107563D
146148 0 0 0 0 999 V2000
4.5547 -6.5972 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3588 -5.2915 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5958 -4.3568 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1940 -4.7215 1.7179 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2308 -3.1037 0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0638 -2.7732 -0.6352 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1945 -3.8225 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7334 -1.4557 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6368 -1.2791 -1.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5361 -0.4379 0.3899 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3572 0.3573 0.6847 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8033 1.7372 1.2009 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6203 1.4449 2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8771 1.7867 2.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7037 1.5177 3.7248 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0060 0.7853 4.8019 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1693 1.5002 6.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5958 0.4361 4.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9500 0.7418 3.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 0.5175 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 -0.5844 -1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8957 1.6766 -0.9995 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 2.6662 -0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7051 3.9854 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7974 4.1640 -1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1101 5.1376 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6803 2.7219 -1.0416 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6937 2.0016 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 0.9766 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 2.2896 -0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6993 2.3501 -0.9866 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3402 3.4517 -1.9826 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2349 4.7900 -1.3061 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8556 5.8819 -2.2879 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7892 6.0414 -3.3600 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0449 7.1222 -3.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0181 7.0797 -5.0337 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 8.3805 -3.7323 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0281 1.0913 -1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 1.2330 -2.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 -0.1983 -1.4518 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 -0.9689 -0.2602 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7749 -0.2762 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8358 0.2069 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1021 0.7975 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 1.6324 2.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0494 0.6979 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3906 1.1018 0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5078 2.2079 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2159 1.5789 1.6820 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4643 0.5258 2.7790 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1725 -0.6464 2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4281 -1.6736 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0673 -2.7717 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4383 -2.8475 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1987 -1.8091 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5326 -0.7062 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5498 1.8284 1.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8984 3.1227 1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1615 -2.2954 -0.3312 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6656 -3.1974 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 -2.9050 -1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9411 -2.6138 -2.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9316 -3.7290 -2.0803 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5265 -4.9937 -1.5262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7900 -6.0013 -2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2574 -5.6977 -3.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 -7.3176 -2.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 -5.1061 -1.2185 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6625 -3.7818 -1.1600 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8775 -3.8923 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 -3.0849 -2.9709 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9146 -4.8538 -1.8117 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5682 -5.4229 -2.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4005 -7.3232 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8930 -7.0133 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1041 -2.3831 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5578 -2.8062 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6950 -3.7160 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8275 -4.8383 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9072 -3.5177 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3890 -0.1708 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7578 -0.0539 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4907 2.2085 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9864 2.3602 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3092 2.3032 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6482 0.9586 3.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1083 2.4855 4.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5345 -0.2128 4.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1440 1.6058 6.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0303 -0.0976 5.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8942 0.4553 3.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0862 1.8905 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8220 2.4165 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 5.7173 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7905 2.1917 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 3.7598 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9345 2.4870 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 2.7735 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 3.2119 -2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 3.5363 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2303 5.0890 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 4.8171 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 6.8293 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1433 5.5912 -2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 7.3452 -4.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7563 6.7916 -5.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0752 9.2079 -3.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4396 8.4950 -3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 -0.7438 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3244 -1.2401 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 -0.0697 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6260 0.0054 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2472 1.9772 3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6168 1.0354 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7959 2.5930 2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6484 0.1403 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0299 0.2710 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5717 2.4374 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1440 1.7408 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9095 3.0637 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9126 2.5276 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5891 0.1304 3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1120 1.0432 3.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3493 -1.6685 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5177 -3.6086 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9721 -3.7032 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2768 -1.8764 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1468 0.0719 2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8676 3.3020 2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9508 3.3413 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2294 3.8973 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 -2.1777 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3276 -4.0510 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6148 -3.4105 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 -2.6265 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 -3.3703 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1789 -5.3274 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -7.8207 -3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 -5.5639 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4783 -5.8398 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 -2.9512 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 -3.5835 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6417 -5.1476 -3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 -6.5110 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1185 -5.0341 -3.9382 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
13 14 2 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
16 18 1 0 0 0 0
18 19 2 0 0 0 0
11 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 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 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 3 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
31 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 3 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 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
50 51 1 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
55 56 1 0 0 0 0
56 57 2 0 0 0 0
50 58 1 0 0 0 0
58 59 1 0 0 0 0
42 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
65 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 2 1 0 0 0 0
19 13 1 0 0 0 0
57 52 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
5 77 1 0 0 0 0
6 78 1 6 0 0 0
7 79 1 0 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
10 82 1 0 0 0 0
11 83 1 1 0 0 0
12 84 1 0 0 0 0
12 85 1 0 0 0 0
14 86 1 0 0 0 0
15 87 1 0 0 0 0
15 88 1 0 0 0 0
16 89 1 1 0 0 0
17 90 1 0 0 0 0
18 91 1 0 0 0 0
19 92 1 0 0 0 0
22 93 1 0 0 0 0
23 94 1 1 0 0 0
26 95 1 0 0 0 0
27 96 1 0 0 0 0
27 97 1 0 0 0 0
30 98 1 0 0 0 0
31 99 1 1 0 0 0
32100 1 0 0 0 0
32101 1 0 0 0 0
33102 1 0 0 0 0
33103 1 0 0 0 0
34104 1 0 0 0 0
34105 1 0 0 0 0
37106 1 0 0 0 0
37107 1 0 0 0 0
38108 1 0 0 0 0
38109 1 0 0 0 0
41110 1 0 0 0 0
42111 1 1 0 0 0
43112 1 0 0 0 0
44113 1 0 0 0 0
46114 1 0 0 0 0
46115 1 0 0 0 0
46116 1 0 0 0 0
47117 1 0 0 0 0
48118 1 6 0 0 0
49119 1 0 0 0 0
49120 1 0 0 0 0
49121 1 0 0 0 0
50122 1 1 0 0 0
51123 1 0 0 0 0
51124 1 0 0 0 0
53125 1 0 0 0 0
54126 1 0 0 0 0
55127 1 0 0 0 0
56128 1 0 0 0 0
57129 1 0 0 0 0
59130 1 0 0 0 0
59131 1 0 0 0 0
59132 1 0 0 0 0
60133 1 1 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
61136 1 0 0 0 0
64137 1 0 0 0 0
65138 1 1 0 0 0
68139 1 0 0 0 0
69140 1 0 0 0 0
69141 1 0 0 0 0
70142 1 0 0 0 0
70143 1 0 0 0 0
74144 1 0 0 0 0
74145 1 0 0 0 0
74146 1 0 0 0 0
M END
3D MOL for NP0021058 ([D-Asp3]MC-(H2)YR)
RDKit 3D
146148 0 0 0 0 0 0 0 0999 V2000
4.5547 -6.5972 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3588 -5.2915 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5958 -4.3568 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1940 -4.7215 1.7179 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2308 -3.1037 0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0638 -2.7732 -0.6352 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1945 -3.8225 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7334 -1.4557 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6368 -1.2791 -1.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5361 -0.4379 0.3899 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3572 0.3573 0.6847 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8033 1.7372 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6203 1.4449 2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8771 1.7867 2.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7037 1.5177 3.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0060 0.7853 4.8019 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1693 1.5002 6.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5958 0.4361 4.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9500 0.7418 3.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 0.5175 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 -0.5844 -1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8957 1.6766 -0.9995 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 2.6662 -0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7051 3.9854 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7974 4.1640 -1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1101 5.1376 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6803 2.7219 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6937 2.0016 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 0.9766 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 2.2896 -0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6993 2.3501 -0.9866 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3402 3.4517 -1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2349 4.7900 -1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8556 5.8819 -2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 6.0414 -3.3600 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0449 7.1222 -3.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0181 7.0797 -5.0337 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 8.3805 -3.7323 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0281 1.0913 -1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 1.2330 -2.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 -0.1983 -1.4518 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 -0.9689 -0.2602 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7749 -0.2762 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8358 0.2069 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1021 0.7975 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 1.6324 2.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0494 0.6979 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3906 1.1018 0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5078 2.2079 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2159 1.5789 1.6820 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4643 0.5258 2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1725 -0.6464 2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4281 -1.6736 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0673 -2.7717 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4383 -2.8475 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1987 -1.8091 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5326 -0.7062 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5498 1.8284 1.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8984 3.1227 1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1615 -2.2954 -0.3312 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6656 -3.1974 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 -2.9050 -1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9411 -2.6138 -2.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9316 -3.7290 -2.0803 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5265 -4.9937 -1.5262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7900 -6.0013 -2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2574 -5.6977 -3.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 -7.3176 -2.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 -5.1061 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6625 -3.7818 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8775 -3.8923 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 -3.0849 -2.9709 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9146 -4.8538 -1.8117 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5682 -5.4229 -2.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4005 -7.3232 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8930 -7.0133 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1041 -2.3831 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5578 -2.8062 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6950 -3.7160 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8275 -4.8383 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9072 -3.5177 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3890 -0.1708 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7578 -0.0539 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4907 2.2085 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9864 2.3602 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3092 2.3032 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6482 0.9586 3.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1083 2.4855 4.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5345 -0.2128 4.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1440 1.6058 6.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0303 -0.0976 5.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8942 0.4553 3.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0862 1.8905 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8220 2.4165 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 5.7173 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7905 2.1917 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 3.7598 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9345 2.4870 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 2.7735 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 3.2119 -2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 3.5363 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2303 5.0890 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 4.8171 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 6.8293 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1433 5.5912 -2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 7.3452 -4.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7563 6.7916 -5.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0752 9.2079 -3.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4396 8.4950 -3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 -0.7438 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3244 -1.2401 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 -0.0697 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6260 0.0054 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2472 1.9772 3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6168 1.0354 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7959 2.5930 2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6484 0.1403 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0299 0.2710 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5717 2.4374 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1440 1.7408 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9095 3.0637 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9126 2.5276 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5891 0.1304 3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1120 1.0432 3.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3493 -1.6685 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5177 -3.6086 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9721 -3.7032 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2768 -1.8764 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1468 0.0719 2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8676 3.3020 2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9508 3.3413 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2294 3.8973 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 -2.1777 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3276 -4.0510 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6148 -3.4105 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 -2.6265 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 -3.3703 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1789 -5.3274 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -7.8207 -3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 -5.5639 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4783 -5.8398 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 -2.9512 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 -3.5835 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6417 -5.1476 -3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 -6.5110 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1185 -5.0341 -3.9382 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
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 2 0
11 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
23 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
31 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 3
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
50 58 1 0
58 59 1 0
42 60 1 0
60 61 1 0
60 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
65 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
73 2 1 0
19 13 1 0
57 52 1 0
1 75 1 0
1 76 1 0
5 77 1 0
6 78 1 6
7 79 1 0
7 80 1 0
7 81 1 0
10 82 1 0
11 83 1 1
12 84 1 0
12 85 1 0
14 86 1 0
15 87 1 0
15 88 1 0
16 89 1 1
17 90 1 0
18 91 1 0
19 92 1 0
22 93 1 0
23 94 1 1
26 95 1 0
27 96 1 0
27 97 1 0
30 98 1 0
31 99 1 1
32100 1 0
32101 1 0
33102 1 0
33103 1 0
34104 1 0
34105 1 0
37106 1 0
37107 1 0
38108 1 0
38109 1 0
41110 1 0
42111 1 1
43112 1 0
44113 1 0
46114 1 0
46115 1 0
46116 1 0
47117 1 0
48118 1 6
49119 1 0
49120 1 0
49121 1 0
50122 1 1
51123 1 0
51124 1 0
53125 1 0
54126 1 0
55127 1 0
56128 1 0
57129 1 0
59130 1 0
59131 1 0
59132 1 0
60133 1 1
61134 1 0
61135 1 0
61136 1 0
64137 1 0
65138 1 1
68139 1 0
69140 1 0
69141 1 0
70142 1 0
70143 1 0
74144 1 0
74145 1 0
74146 1 0
M END
3D SDF for NP0021058 ([D-Asp3]MC-(H2)YR)
Mrv1652307042107563D
146148 0 0 0 0 999 V2000
4.5547 -6.5972 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3588 -5.2915 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5958 -4.3568 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1940 -4.7215 1.7179 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2308 -3.1037 0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0638 -2.7732 -0.6352 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1945 -3.8225 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7334 -1.4557 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6368 -1.2791 -1.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5361 -0.4379 0.3899 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3572 0.3573 0.6847 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8033 1.7372 1.2009 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6203 1.4449 2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8771 1.7867 2.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7037 1.5177 3.7248 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0060 0.7853 4.8019 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1693 1.5002 6.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5958 0.4361 4.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9500 0.7418 3.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 0.5175 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 -0.5844 -1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8957 1.6766 -0.9995 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 2.6662 -0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7051 3.9854 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7974 4.1640 -1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1101 5.1376 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6803 2.7219 -1.0416 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6937 2.0016 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 0.9766 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 2.2896 -0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6993 2.3501 -0.9866 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3402 3.4517 -1.9826 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2349 4.7900 -1.3061 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8556 5.8819 -2.2879 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7892 6.0414 -3.3600 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0449 7.1222 -3.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0181 7.0797 -5.0337 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 8.3805 -3.7323 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0281 1.0913 -1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 1.2330 -2.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 -0.1983 -1.4518 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 -0.9689 -0.2602 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7749 -0.2762 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8358 0.2069 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1021 0.7975 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 1.6324 2.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0494 0.6979 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3906 1.1018 0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5078 2.2079 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2159 1.5789 1.6820 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4643 0.5258 2.7790 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1725 -0.6464 2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4281 -1.6736 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0673 -2.7717 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4383 -2.8475 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1987 -1.8091 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5326 -0.7062 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5498 1.8284 1.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8984 3.1227 1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1615 -2.2954 -0.3312 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6656 -3.1974 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 -2.9050 -1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9411 -2.6138 -2.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9316 -3.7290 -2.0803 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5265 -4.9937 -1.5262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7900 -6.0013 -2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2574 -5.6977 -3.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 -7.3176 -2.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 -5.1061 -1.2185 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6625 -3.7818 -1.1600 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8775 -3.8923 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 -3.0849 -2.9709 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9146 -4.8538 -1.8117 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5682 -5.4229 -2.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4005 -7.3232 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8930 -7.0133 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1041 -2.3831 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5578 -2.8062 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6950 -3.7160 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8275 -4.8383 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9072 -3.5177 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3890 -0.1708 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7578 -0.0539 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4907 2.2085 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9864 2.3602 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3092 2.3032 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6482 0.9586 3.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1083 2.4855 4.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5345 -0.2128 4.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1440 1.6058 6.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0303 -0.0976 5.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8942 0.4553 3.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0862 1.8905 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8220 2.4165 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 5.7173 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7905 2.1917 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 3.7598 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9345 2.4870 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 2.7735 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 3.2119 -2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 3.5363 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2303 5.0890 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 4.8171 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 6.8293 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1433 5.5912 -2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 7.3452 -4.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7563 6.7916 -5.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0752 9.2079 -3.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4396 8.4950 -3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 -0.7438 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3244 -1.2401 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 -0.0697 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6260 0.0054 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2472 1.9772 3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6168 1.0354 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7959 2.5930 2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6484 0.1403 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0299 0.2710 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5717 2.4374 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1440 1.7408 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9095 3.0637 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9126 2.5276 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5891 0.1304 3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1120 1.0432 3.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3493 -1.6685 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5177 -3.6086 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9721 -3.7032 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2768 -1.8764 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1468 0.0719 2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8676 3.3020 2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9508 3.3413 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2294 3.8973 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 -2.1777 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3276 -4.0510 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6148 -3.4105 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 -2.6265 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 -3.3703 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1789 -5.3274 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -7.8207 -3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 -5.5639 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4783 -5.8398 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 -2.9512 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 -3.5835 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6417 -5.1476 -3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 -6.5110 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1185 -5.0341 -3.9382 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
13 14 2 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
16 18 1 0 0 0 0
18 19 2 0 0 0 0
11 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 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 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 3 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
31 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 3 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 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
50 51 1 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
55 56 1 0 0 0 0
56 57 2 0 0 0 0
50 58 1 0 0 0 0
58 59 1 0 0 0 0
42 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
65 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 2 1 0 0 0 0
19 13 1 0 0 0 0
57 52 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
5 77 1 0 0 0 0
6 78 1 6 0 0 0
7 79 1 0 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
10 82 1 0 0 0 0
11 83 1 1 0 0 0
12 84 1 0 0 0 0
12 85 1 0 0 0 0
14 86 1 0 0 0 0
15 87 1 0 0 0 0
15 88 1 0 0 0 0
16 89 1 1 0 0 0
17 90 1 0 0 0 0
18 91 1 0 0 0 0
19 92 1 0 0 0 0
22 93 1 0 0 0 0
23 94 1 1 0 0 0
26 95 1 0 0 0 0
27 96 1 0 0 0 0
27 97 1 0 0 0 0
30 98 1 0 0 0 0
31 99 1 1 0 0 0
32100 1 0 0 0 0
32101 1 0 0 0 0
33102 1 0 0 0 0
33103 1 0 0 0 0
34104 1 0 0 0 0
34105 1 0 0 0 0
37106 1 0 0 0 0
37107 1 0 0 0 0
38108 1 0 0 0 0
38109 1 0 0 0 0
41110 1 0 0 0 0
42111 1 1 0 0 0
43112 1 0 0 0 0
44113 1 0 0 0 0
46114 1 0 0 0 0
46115 1 0 0 0 0
46116 1 0 0 0 0
47117 1 0 0 0 0
48118 1 6 0 0 0
49119 1 0 0 0 0
49120 1 0 0 0 0
49121 1 0 0 0 0
50122 1 1 0 0 0
51123 1 0 0 0 0
51124 1 0 0 0 0
53125 1 0 0 0 0
54126 1 0 0 0 0
55127 1 0 0 0 0
56128 1 0 0 0 0
57129 1 0 0 0 0
59130 1 0 0 0 0
59131 1 0 0 0 0
59132 1 0 0 0 0
60133 1 1 0 0 0
61134 1 0 0 0 0
61135 1 0 0 0 0
61136 1 0 0 0 0
64137 1 0 0 0 0
65138 1 1 0 0 0
68139 1 0 0 0 0
69140 1 0 0 0 0
69141 1 0 0 0 0
70142 1 0 0 0 0
70143 1 0 0 0 0
74144 1 0 0 0 0
74145 1 0 0 0 0
74146 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021058
> <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])C1=C([H])C([H])([H])[C@@]([H])(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H72N10O13/c1-28(24-29(2)41(74-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(65)58-38(49(70)71)21-22-43(64)61(6)32(5)46(67)55-31(4)45(66)59-39(25-34-16-18-35(62)19-17-34)48(69)60-40(50(72)73)27-42(63)56-37(47(68)57-36)14-11-23-54-51(52)53/h8-10,12-13,15-18,20,24,29-31,35-41,62H,5,11,14,19,21-23,25-27H2,1-4,6-7H3,(H,55,67)(H,56,63)(H,57,68)(H,58,65)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15?,28-24+/t29-,30-,31+,35-,36-,37-,38+,39-,40+,41-/m0/s1
> <INCHI_KEY>
CJOJWAGHCMFLCT-PYVADERCSA-N
> <FORMULA>
C51H72N10O13
> <MOLECULAR_WEIGHT>
1033.194
> <EXACT_MASS>
1032.528032418
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
109.66231048386017
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-{[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]methyl}-18-[(3E,5S,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>
0.95
> <JCHEM_LOGP>
-3.1051844644403013
> <ALOGPS_LOGS>
-4.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.6801266493499396
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0724393085642223
> <JCHEM_PKA_STRONGEST_BASIC>
10.835780419598343
> <JCHEM_POLAR_SURFACE_AREA>
363.36999999999995
> <JCHEM_REFRACTIVITY>
274.1901000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.18e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-{[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]methyl}-18-[(3E,5S,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 NP0021058 ([D-Asp3]MC-(H2)YR)
RDKit 3D
146148 0 0 0 0 0 0 0 0999 V2000
4.5547 -6.5972 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3588 -5.2915 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5958 -4.3568 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1940 -4.7215 1.7179 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2308 -3.1037 0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0638 -2.7732 -0.6352 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1945 -3.8225 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7334 -1.4557 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6368 -1.2791 -1.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5361 -0.4379 0.3899 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3572 0.3573 0.6847 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8033 1.7372 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6203 1.4449 2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8771 1.7867 2.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7037 1.5177 3.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0060 0.7853 4.8019 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1693 1.5002 6.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5958 0.4361 4.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9500 0.7418 3.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 0.5175 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1088 -0.5844 -1.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8957 1.6766 -0.9995 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0651 2.6662 -0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7051 3.9854 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7974 4.1640 -1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1101 5.1376 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6803 2.7219 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6937 2.0016 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 0.9766 0.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6547 2.2896 -0.0104 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6993 2.3501 -0.9866 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3402 3.4517 -1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2349 4.7900 -1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8556 5.8819 -2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 6.0414 -3.3600 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0449 7.1222 -3.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0181 7.0797 -5.0337 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 8.3805 -3.7323 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0281 1.0913 -1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8928 1.2330 -2.6213 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 -0.1983 -1.4518 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 -0.9689 -0.2602 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7749 -0.2762 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8358 0.2069 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1021 0.7975 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3191 1.6324 2.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0494 0.6979 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3906 1.1018 0.5683 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5078 2.2079 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2159 1.5789 1.6820 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4643 0.5258 2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1725 -0.6464 2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4281 -1.6736 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0673 -2.7717 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4383 -2.8475 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1987 -1.8091 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5326 -0.7062 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5498 1.8284 1.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8984 3.1227 1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1615 -2.2954 -0.3312 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6656 -3.1974 0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 -2.9050 -1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9411 -2.6138 -2.5136 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9316 -3.7290 -2.0803 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5265 -4.9937 -1.5262 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7900 -6.0013 -2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2574 -5.6977 -3.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4875 -7.3176 -2.3409 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 -5.1061 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6625 -3.7818 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8775 -3.8923 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9846 -3.0849 -2.9709 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9146 -4.8538 -1.8117 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5682 -5.4229 -2.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4005 -7.3232 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8930 -7.0133 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1041 -2.3831 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5578 -2.8062 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6950 -3.7160 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8275 -4.8383 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9072 -3.5177 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3890 -0.1708 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7578 -0.0539 1.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4907 2.2085 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9864 2.3602 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3092 2.3032 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6482 0.9586 3.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1083 2.4855 4.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5345 -0.2128 4.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1440 1.6058 6.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0303 -0.0976 5.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8942 0.4553 3.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0862 1.8905 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8220 2.4165 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 5.7173 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7905 2.1917 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 3.7598 -1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9345 2.4870 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 2.7735 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 3.2119 -2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 3.5363 -2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2303 5.0890 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 4.8171 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6705 6.8293 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1433 5.5912 -2.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 7.3452 -4.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7563 6.7916 -5.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0752 9.2079 -3.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4396 8.4950 -3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2569 -0.7438 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3244 -1.2401 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9929 -0.0697 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6260 0.0054 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2472 1.9772 3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6168 1.0354 3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7959 2.5930 2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6484 0.1403 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0299 0.2710 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5717 2.4374 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1440 1.7408 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9095 3.0637 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9126 2.5276 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5891 0.1304 3.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1120 1.0432 3.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3493 -1.6685 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5177 -3.6086 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9721 -3.7032 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2768 -1.8764 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1468 0.0719 2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8676 3.3020 2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9508 3.3413 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2294 3.8973 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2492 -2.1777 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3276 -4.0510 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6148 -3.4105 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 -2.6265 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 -3.3703 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1789 -5.3274 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -7.8207 -3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 -5.5639 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4783 -5.8398 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 -2.9512 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0534 -3.5835 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6417 -5.1476 -3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 -6.5110 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1185 -5.0341 -3.9382 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
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 2 0
11 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
23 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 2 3
36 37 1 0
36 38 1 0
31 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 3
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
50 58 1 0
58 59 1 0
42 60 1 0
60 61 1 0
60 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
65 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
73 2 1 0
19 13 1 0
57 52 1 0
1 75 1 0
1 76 1 0
5 77 1 0
6 78 1 6
7 79 1 0
7 80 1 0
7 81 1 0
10 82 1 0
11 83 1 1
12 84 1 0
12 85 1 0
14 86 1 0
15 87 1 0
15 88 1 0
16 89 1 1
17 90 1 0
18 91 1 0
19 92 1 0
22 93 1 0
23 94 1 1
26 95 1 0
27 96 1 0
27 97 1 0
30 98 1 0
31 99 1 1
32100 1 0
32101 1 0
33102 1 0
33103 1 0
34104 1 0
34105 1 0
37106 1 0
37107 1 0
38108 1 0
38109 1 0
41110 1 0
42111 1 1
43112 1 0
44113 1 0
46114 1 0
46115 1 0
46116 1 0
47117 1 0
48118 1 6
49119 1 0
49120 1 0
49121 1 0
50122 1 1
51123 1 0
51124 1 0
53125 1 0
54126 1 0
55127 1 0
56128 1 0
57129 1 0
59130 1 0
59131 1 0
59132 1 0
60133 1 1
61134 1 0
61135 1 0
61136 1 0
64137 1 0
65138 1 1
68139 1 0
69140 1 0
69141 1 0
70142 1 0
70143 1 0
74144 1 0
74145 1 0
74146 1 0
M END
PDB for NP0021058 ([D-Asp3]MC-(H2)YR)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 4.555 -6.597 -0.363 0.00 0.00 C+0 HETATM 2 C UNK 0 4.359 -5.292 -0.531 0.00 0.00 C+0 HETATM 3 C UNK 0 4.596 -4.357 0.586 0.00 0.00 C+0 HETATM 4 O UNK 0 4.194 -4.721 1.718 0.00 0.00 O+0 HETATM 5 N UNK 0 5.231 -3.104 0.477 0.00 0.00 N+0 HETATM 6 C UNK 0 6.064 -2.773 -0.635 0.00 0.00 C+0 HETATM 7 C UNK 0 7.194 -3.822 -0.631 0.00 0.00 C+0 HETATM 8 C UNK 0 6.733 -1.456 -0.517 0.00 0.00 C+0 HETATM 9 O UNK 0 7.637 -1.279 -1.425 0.00 0.00 O+0 HETATM 10 N UNK 0 6.536 -0.438 0.390 0.00 0.00 N+0 HETATM 11 C UNK 0 5.357 0.357 0.685 0.00 0.00 C+0 HETATM 12 C UNK 0 5.803 1.737 1.201 0.00 0.00 C+0 HETATM 13 C UNK 0 6.620 1.445 2.432 0.00 0.00 C+0 HETATM 14 C UNK 0 7.877 1.787 2.538 0.00 0.00 C+0 HETATM 15 C UNK 0 8.704 1.518 3.725 0.00 0.00 C+0 HETATM 16 C UNK 0 8.006 0.785 4.802 0.00 0.00 C+0 HETATM 17 O UNK 0 8.169 1.500 6.010 0.00 0.00 O+0 HETATM 18 C UNK 0 6.596 0.436 4.618 0.00 0.00 C+0 HETATM 19 C UNK 0 5.950 0.742 3.515 0.00 0.00 C+0 HETATM 20 C UNK 0 4.449 0.518 -0.449 0.00 0.00 C+0 HETATM 21 O UNK 0 4.109 -0.584 -1.026 0.00 0.00 O+0 HETATM 22 N UNK 0 3.896 1.677 -1.000 0.00 0.00 N+0 HETATM 23 C UNK 0 3.065 2.666 -0.357 0.00 0.00 C+0 HETATM 24 C UNK 0 3.705 3.985 -0.497 0.00 0.00 C+0 HETATM 25 O UNK 0 4.797 4.164 -1.093 0.00 0.00 O+0 HETATM 26 O UNK 0 3.110 5.138 0.045 0.00 0.00 O+0 HETATM 27 C UNK 0 1.680 2.722 -1.042 0.00 0.00 C+0 HETATM 28 C UNK 0 0.694 2.002 -0.200 0.00 0.00 C+0 HETATM 29 O UNK 0 1.172 0.977 0.430 0.00 0.00 O+0 HETATM 30 N UNK 0 -0.655 2.290 -0.010 0.00 0.00 N+0 HETATM 31 C UNK 0 -1.699 2.350 -0.987 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.340 3.452 -1.983 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.235 4.790 -1.306 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.856 5.882 -2.288 0.00 0.00 C+0 HETATM 35 N UNK 0 -1.789 6.041 -3.360 0.00 0.00 N+0 HETATM 36 C UNK 0 -2.045 7.122 -3.980 0.00 0.00 C+0 HETATM 37 N UNK 0 -3.018 7.080 -5.034 0.00 0.00 N+0 HETATM 38 N UNK 0 -1.459 8.380 -3.732 0.00 0.00 N+0 HETATM 39 C UNK 0 -2.028 1.091 -1.667 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.893 1.233 -2.621 0.00 0.00 O+0 HETATM 41 N UNK 0 -1.565 -0.198 -1.452 0.00 0.00 N+0 HETATM 42 C UNK 0 -1.421 -0.969 -0.260 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.775 -0.276 0.961 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.836 0.207 1.207 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.102 0.798 1.531 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.319 1.632 2.739 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.049 0.698 0.640 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.391 1.102 0.568 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.508 2.208 -0.538 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.216 1.579 1.682 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.464 0.526 2.779 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.172 -0.646 2.185 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.428 -1.674 1.675 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.067 -2.772 1.120 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.438 -2.848 1.072 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.199 -1.809 1.587 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.533 -0.706 2.145 0.00 0.00 C+0 HETATM 58 O UNK 0 -8.550 1.828 1.217 0.00 0.00 O+0 HETATM 59 C UNK 0 -8.898 3.123 1.536 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.162 -2.295 -0.331 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.666 -3.197 0.784 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.995 -2.905 -1.681 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.941 -2.614 -2.514 0.00 0.00 O+0 HETATM 64 N UNK 0 -0.932 -3.729 -2.080 0.00 0.00 N+0 HETATM 65 C UNK 0 -0.527 -4.994 -1.526 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.790 -6.001 -2.621 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.257 -5.698 -3.736 0.00 0.00 O+0 HETATM 68 O UNK 0 -0.488 -7.318 -2.341 0.00 0.00 O+0 HETATM 69 C UNK 0 0.935 -5.106 -1.218 0.00 0.00 C+0 HETATM 70 C UNK 0 1.663 -3.782 -1.160 0.00 0.00 C+0 HETATM 71 C UNK 0 2.878 -3.892 -2.016 0.00 0.00 C+0 HETATM 72 O UNK 0 2.985 -3.085 -2.971 0.00 0.00 O+0 HETATM 73 N UNK 0 3.915 -4.854 -1.812 0.00 0.00 N+0 HETATM 74 C UNK 0 4.568 -5.423 -2.997 0.00 0.00 C+0 HETATM 75 H UNK 0 4.401 -7.323 -1.133 0.00 0.00 H+0 HETATM 76 H UNK 0 4.893 -7.013 0.596 0.00 0.00 H+0 HETATM 77 H UNK 0 5.104 -2.383 1.223 0.00 0.00 H+0 HETATM 78 H UNK 0 5.558 -2.806 -1.617 0.00 0.00 H+0 HETATM 79 H UNK 0 7.695 -3.716 -1.626 0.00 0.00 H+0 HETATM 80 H UNK 0 6.827 -4.838 -0.554 0.00 0.00 H+0 HETATM 81 H UNK 0 7.907 -3.518 0.139 0.00 0.00 H+0 HETATM 82 H UNK 0 7.389 -0.171 0.988 0.00 0.00 H+0 HETATM 83 H UNK 0 4.758 -0.054 1.520 0.00 0.00 H+0 HETATM 84 H UNK 0 6.491 2.208 0.467 0.00 0.00 H+0 HETATM 85 H UNK 0 4.986 2.360 1.539 0.00 0.00 H+0 HETATM 86 H UNK 0 8.309 2.303 1.675 0.00 0.00 H+0 HETATM 87 H UNK 0 9.648 0.959 3.438 0.00 0.00 H+0 HETATM 88 H UNK 0 9.108 2.486 4.154 0.00 0.00 H+0 HETATM 89 H UNK 0 8.534 -0.213 4.995 0.00 0.00 H+0 HETATM 90 H UNK 0 9.144 1.606 6.140 0.00 0.00 H+0 HETATM 91 H UNK 0 6.030 -0.098 5.393 0.00 0.00 H+0 HETATM 92 H UNK 0 4.894 0.455 3.448 0.00 0.00 H+0 HETATM 93 H UNK 0 4.086 1.891 -2.035 0.00 0.00 H+0 HETATM 94 H UNK 0 2.822 2.417 0.693 0.00 0.00 H+0 HETATM 95 H UNK 0 2.479 5.717 -0.492 0.00 0.00 H+0 HETATM 96 H UNK 0 1.791 2.192 -2.010 0.00 0.00 H+0 HETATM 97 H UNK 0 1.456 3.760 -1.253 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.935 2.487 1.015 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.638 2.773 -0.487 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.449 3.212 -2.580 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.173 3.536 -2.741 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.230 5.089 -0.863 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.512 4.817 -0.471 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.671 6.829 -1.735 0.00 0.00 H+0 HETATM 105 H UNK 0 0.143 5.591 -2.725 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.995 7.345 -4.803 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.756 6.792 -5.993 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.075 9.208 -3.622 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.440 8.495 -3.661 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.257 -0.744 -2.322 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.324 -1.240 -0.200 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.993 -0.070 1.722 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.626 0.005 2.600 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.247 1.977 3.060 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.617 1.035 3.592 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.796 2.593 2.569 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.648 0.140 -0.296 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.030 0.271 0.069 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.572 2.437 -0.661 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.144 1.741 -1.471 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.910 3.064 -0.185 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.913 2.528 2.115 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.589 0.130 3.259 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.112 1.043 3.534 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.349 -1.669 1.687 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.518 -3.609 0.705 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.972 -3.703 0.638 0.00 0.00 H+0 HETATM 128 H UNK 0 -11.277 -1.876 1.548 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.147 0.072 2.532 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.868 3.302 2.647 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.951 3.341 1.256 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.229 3.897 1.116 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.249 -2.178 -0.155 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.328 -4.051 0.957 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.615 -3.410 0.595 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.675 -2.627 1.760 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.360 -3.370 -2.907 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.179 -5.327 -0.697 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.000 -7.821 -3.084 0.00 0.00 H+0 HETATM 140 H UNK 0 0.996 -5.564 -0.187 0.00 0.00 H+0 HETATM 141 H UNK 0 1.478 -5.840 -1.864 0.00 0.00 H+0 HETATM 142 H UNK 0 1.030 -2.951 -1.468 0.00 0.00 H+0 HETATM 143 H UNK 0 2.053 -3.583 -0.122 0.00 0.00 H+0 HETATM 144 H UNK 0 5.642 -5.148 -3.066 0.00 0.00 H+0 HETATM 145 H UNK 0 4.498 -6.511 -2.975 0.00 0.00 H+0 HETATM 146 H UNK 0 4.119 -5.034 -3.938 0.00 0.00 H+0 CONECT 1 2 75 76 CONECT 2 1 3 73 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 77 CONECT 6 5 7 8 78 CONECT 7 6 79 80 81 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 82 CONECT 11 10 12 20 83 CONECT 12 11 13 84 85 CONECT 13 12 14 19 CONECT 14 13 15 86 CONECT 15 14 16 87 88 CONECT 16 15 17 18 89 CONECT 17 16 90 CONECT 18 16 19 91 CONECT 19 18 13 92 CONECT 20 11 21 22 CONECT 21 20 CONECT 22 20 23 93 CONECT 23 22 24 27 94 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 95 CONECT 27 23 28 96 97 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 98 CONECT 31 30 32 39 99 CONECT 32 31 33 100 101 CONECT 33 32 34 102 103 CONECT 34 33 35 104 105 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 106 107 CONECT 38 36 108 109 CONECT 39 31 40 41 CONECT 40 39 CONECT 41 39 42 110 CONECT 42 41 43 60 111 CONECT 43 42 44 112 CONECT 44 43 45 113 CONECT 45 44 46 47 CONECT 46 45 114 115 116 CONECT 47 45 48 117 CONECT 48 47 49 50 118 CONECT 49 48 119 120 121 CONECT 50 48 51 58 122 CONECT 51 50 52 123 124 CONECT 52 51 53 57 CONECT 53 52 54 125 CONECT 54 53 55 126 CONECT 55 54 56 127 CONECT 56 55 57 128 CONECT 57 56 52 129 CONECT 58 50 59 CONECT 59 58 130 131 132 CONECT 60 42 61 62 133 CONECT 61 60 134 135 136 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 137 CONECT 65 64 66 69 138 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 139 CONECT 69 65 70 140 141 CONECT 70 69 71 142 143 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 2 CONECT 74 73 144 145 146 CONECT 75 1 CONECT 76 1 CONECT 77 5 CONECT 78 6 CONECT 79 7 CONECT 80 7 CONECT 81 7 CONECT 82 10 CONECT 83 11 CONECT 84 12 CONECT 85 12 CONECT 86 14 CONECT 87 15 CONECT 88 15 CONECT 89 16 CONECT 90 17 CONECT 91 18 CONECT 92 19 CONECT 93 22 CONECT 94 23 CONECT 95 26 CONECT 96 27 CONECT 97 27 CONECT 98 30 CONECT 99 31 CONECT 100 32 CONECT 101 32 CONECT 102 33 CONECT 103 33 CONECT 104 34 CONECT 105 34 CONECT 106 37 CONECT 107 37 CONECT 108 38 CONECT 109 38 CONECT 110 41 CONECT 111 42 CONECT 112 43 CONECT 113 44 CONECT 114 46 CONECT 115 46 CONECT 116 46 CONECT 117 47 CONECT 118 48 CONECT 119 49 CONECT 120 49 CONECT 121 49 CONECT 122 50 CONECT 123 51 CONECT 124 51 CONECT 125 53 CONECT 126 54 CONECT 127 55 CONECT 128 56 CONECT 129 57 CONECT 130 59 CONECT 131 59 CONECT 132 59 CONECT 133 60 CONECT 134 61 CONECT 135 61 CONECT 136 61 CONECT 137 64 CONECT 138 65 CONECT 139 68 CONECT 140 69 CONECT 141 69 CONECT 142 70 CONECT 143 70 CONECT 144 74 CONECT 145 74 CONECT 146 74 MASTER 0 0 0 0 0 0 0 0 146 0 296 0 END SMILES for NP0021058 ([D-Asp3]MC-(H2)YR)[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])C1=C([H])C([H])([H])[C@@]([H])(O[H])C([H])=C1[H] INCHI for NP0021058 ([D-Asp3]MC-(H2)YR)InChI=1S/C51H72N10O13/c1-28(24-29(2)41(74-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(65)58-38(49(70)71)21-22-43(64)61(6)32(5)46(67)55-31(4)45(66)59-39(25-34-16-18-35(62)19-17-34)48(69)60-40(50(72)73)27-42(63)56-37(47(68)57-36)14-11-23-54-51(52)53/h8-10,12-13,15-18,20,24,29-31,35-41,62H,5,11,14,19,21-23,25-27H2,1-4,6-7H3,(H,55,67)(H,56,63)(H,57,68)(H,58,65)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15?,28-24+/t29-,30-,31+,35-,36-,37-,38+,39-,40+,41-/m0/s1 3D Structure for NP0021058 ([D-Asp3]MC-(H2)YR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H72N10O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1033.1940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1032.52803 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-{[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]methyl}-18-[(3E,5S,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-{[(4R)-4-hydroxycyclohexa-1,5-dien-1-yl]methyl}-18-[(3E,5S,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](CC2=CC[C@@H](O)C=C2)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/C51H72N10O13/c1-28(24-29(2)41(74-7)26-33-12-9-8-10-13-33)15-20-36-30(3)44(65)58-38(49(70)71)21-22-43(64)61(6)32(5)46(67)55-31(4)45(66)59-39(25-34-16-18-35(62)19-17-34)48(69)60-40(50(72)73)27-42(63)56-37(47(68)57-36)14-11-23-54-51(52)53/h8-10,12-13,15-18,20,24,29-31,35-41,62H,5,11,14,19,21-23,25-27H2,1-4,6-7H3,(H,55,67)(H,56,63)(H,57,68)(H,58,65)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+/t29-,30-,31+,35-,36-,37-,38+,39-,40+,41-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CJOJWAGHCMFLCT-PYVADERCSA-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 | NPA028945 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684956 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
