Showing NP-Card for [D-Met1,D-Asp3]MC-LR (NP0011724)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:19:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011724 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Met1,D-Asp3]MC-LR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Met1,D-Asp3]MC-LR is found in Phormidium sp. DVL1003c. 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-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,19-dimethyl-2-methylidene-8-(2-methylpropyl)-5-[2-(methylsulfanyl)ethyl]-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011724 ([D-Met1,D-Asp3]MC-LR)
Mrv1652307012121563D
149150 0 0 0 0 999 V2000
3.7145 -4.9736 -2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7714 -4.2785 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8148 -2.8198 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1010 -2.3650 -2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5410 -1.9294 -0.7234 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0206 -2.0574 -0.4882 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2338 -1.6740 0.9078 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5698 -1.8145 1.4994 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0119 -1.1011 0.7963 S 0 0 0 0 0 0 0 0 0 0 0 0
9.6889 -1.9251 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5750 -1.1313 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1818 -1.7724 -2.4802 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5222 0.2461 -1.6309 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8696 1.3018 -0.6907 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2538 1.7685 -1.1387 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9037 2.8165 -0.3346 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2872 3.0500 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2380 2.4063 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8913 2.4192 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3964 3.6074 -0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5162 2.3861 -0.9010 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 1.8177 -0.0664 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8736 1.6085 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9750 1.9484 1.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 1.0133 2.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 2.8088 0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4249 2.7329 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 2.3000 -2.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 3.1142 -1.1542 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9515 2.6548 -0.2485 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0229 3.6821 -0.0268 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6141 4.9572 0.5970 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5716 5.7430 -0.1368 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3259 6.9795 0.6353 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2969 8.1075 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0670 9.3325 0.7360 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 8.1828 -1.3423 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5696 1.4525 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0145 1.6377 -2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6882 0.1859 -0.2492 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2963 -0.0582 1.0473 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7114 -0.5144 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6702 0.3634 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1097 -0.0235 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3845 -1.4590 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0191 0.8862 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4219 0.8847 0.5561 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1009 1.6411 1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2917 -0.2460 0.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0513 -0.7626 -1.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9695 -1.8838 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6189 -3.1660 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4799 -4.2390 -1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7066 -4.0057 -1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0744 -2.7241 -2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1945 -1.6675 -2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6556 0.2438 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4604 -0.4380 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 -1.0310 1.8754 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0526 -0.8134 1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 -2.4097 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7876 -2.7115 2.7658 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -3.4168 0.8731 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 -4.2695 0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3375 -4.1907 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 -3.4078 -1.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6506 -4.9992 -1.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5151 -4.1718 1.4650 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7756 -3.6666 0.8553 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9377 -4.5856 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 -5.0327 2.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7537 -4.9638 -0.1453 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6149 -6.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6979 -4.5553 -3.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 -6.0561 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 -1.1416 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3138 -3.0736 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7121 -0.7159 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5748 -2.4246 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4887 -1.4603 2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7354 -2.9610 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7778 -2.1915 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6783 -1.2584 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1338 -2.8499 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1719 0.6679 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9954 0.9792 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8806 0.9116 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0383 2.2484 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4457 3.7971 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9070 3.6548 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7557 2.0479 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1506 3.5119 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4790 1.7663 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2665 3.3621 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2163 1.9245 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0976 2.8815 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 0.9141 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1601 1.4973 2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 3.8238 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 2.6420 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2630 3.7974 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 2.3830 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4865 3.8996 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 3.2255 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 5.6416 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2617 4.8442 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8851 6.0127 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 5.1937 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 10.1172 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 9.4064 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 8.1537 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2975 8.2676 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3020 -0.6407 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 0.9067 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 -1.5501 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4139 1.3951 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7031 -2.0276 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3908 -1.8092 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5559 1.9568 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6428 1.6793 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1232 0.9603 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1463 1.8463 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5863 2.5883 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3991 -1.0369 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3644 0.1177 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0140 -0.9694 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6596 -3.3977 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2348 -5.2588 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3911 -4.8476 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0392 -2.5836 -2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4719 -0.6508 -2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4523 -1.5259 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0714 -0.2865 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5166 -0.1283 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5609 -0.6783 2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5601 -1.2335 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2845 -1.2552 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 0.2837 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 -3.6653 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 -5.3697 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7991 -5.1959 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1688 -3.5680 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7890 -5.1616 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5813 -3.3185 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 -2.7371 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0449 -6.9922 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0407 -6.4679 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3985 -5.9216 0.7865 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
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
6 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
14 19 1 0 0 0 0
19 20 2 0 0 0 0
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26 27 1 0 0 0 0
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31 32 1 0 0 0 0
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40 41 1 0 0 0 0
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42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
49 57 1 0 0 0 0
57 58 1 0 0 0 0
41 59 1 0 0 0 0
59 60 1 0 0 0 0
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61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
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65 66 2 0 0 0 0
65 67 1 0 0 0 0
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68 69 1 0 0 0 0
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70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 2 1 0 0 0 0
56 51 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
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10 83 1 0 0 0 0
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13 85 1 0 0 0 0
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21 96 1 0 0 0 0
22 97 1 6 0 0 0
25 98 1 0 0 0 0
26 99 1 0 0 0 0
26100 1 0 0 0 0
29101 1 0 0 0 0
30102 1 1 0 0 0
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M END
3D MOL for NP0011724 ([D-Met1,D-Asp3]MC-LR)
RDKit 3D
149150 0 0 0 0 0 0 0 0999 V2000
3.7145 -4.9736 -2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7714 -4.2785 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8148 -2.8198 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1010 -2.3650 -2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5410 -1.9294 -0.7234 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0206 -2.0574 -0.4882 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2338 -1.6740 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5698 -1.8145 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0119 -1.1011 0.7963 S 0 0 0 0 0 0 0 0 0 0 0 0
9.6889 -1.9251 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5750 -1.1313 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1818 -1.7724 -2.4802 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5222 0.2461 -1.6309 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8696 1.3018 -0.6907 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2538 1.7685 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9037 2.8165 -0.3346 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2872 3.0500 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2380 2.4063 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8913 2.4192 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3964 3.6074 -0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5162 2.3861 -0.9010 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 1.8177 -0.0664 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8736 1.6085 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9750 1.9484 1.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 1.0133 2.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 2.8088 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4249 2.7329 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 2.3000 -2.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 3.1142 -1.1542 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9515 2.6548 -0.2485 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0229 3.6821 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6141 4.9572 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 5.7430 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3259 6.9795 0.6353 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2969 8.1075 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0670 9.3325 0.7360 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 8.1828 -1.3423 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5696 1.4525 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0145 1.6377 -2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6882 0.1859 -0.2492 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2963 -0.0582 1.0473 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7114 -0.5144 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6702 0.3634 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1097 -0.0235 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3845 -1.4590 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0191 0.8862 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4219 0.8847 0.5561 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1009 1.6411 1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2917 -0.2460 0.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0513 -0.7626 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9695 -1.8838 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6189 -3.1660 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4799 -4.2390 -1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7066 -4.0057 -1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0744 -2.7241 -2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1945 -1.6675 -2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6556 0.2438 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4604 -0.4380 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 -1.0310 1.8754 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0526 -0.8134 1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 -2.4097 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7876 -2.7115 2.7658 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -3.4168 0.8731 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 -4.2695 0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3375 -4.1907 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 -3.4078 -1.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6506 -4.9992 -1.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5151 -4.1718 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7756 -3.6666 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9377 -4.5856 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 -5.0327 2.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7537 -4.9638 -0.1453 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6149 -6.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6979 -4.5553 -3.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 -6.0561 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 -1.1416 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3138 -3.0736 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7121 -0.7159 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5748 -2.4246 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4887 -1.4603 2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7354 -2.9610 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7778 -2.1915 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6783 -1.2584 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1338 -2.8499 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1719 0.6679 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9954 0.9792 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8806 0.9116 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0383 2.2484 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4457 3.7971 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9070 3.6548 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7557 2.0479 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1506 3.5119 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4790 1.7663 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2665 3.3621 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2163 1.9245 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0976 2.8815 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 0.9141 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1601 1.4973 2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 3.8238 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 2.6420 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2630 3.7974 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 2.3830 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4865 3.8996 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 3.2255 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 5.6416 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2617 4.8442 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8851 6.0127 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 5.1937 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 10.1172 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 9.4064 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 8.1537 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2975 8.2676 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3020 -0.6407 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 0.9067 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 -1.5501 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4139 1.3951 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7031 -2.0276 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9956 -1.8050 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3908 -1.8092 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5559 1.9568 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6428 1.6793 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1232 0.9603 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1463 1.8463 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5863 2.5883 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3991 -1.0369 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3644 0.1177 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.0392 -2.5836 -2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4719 -0.6508 -2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4523 -1.5259 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0714 -0.2865 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5166 -0.1283 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5609 -0.6783 2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5601 -1.2335 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2845 -1.2552 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 0.2837 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 -3.6653 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 -5.3697 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7991 -5.1959 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1688 -3.5680 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7890 -5.1616 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5813 -3.3185 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 -2.7371 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0449 -6.9922 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0407 -6.4679 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3985 -5.9216 0.7865 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
7 8 1 0
8 9 1 0
9 10 1 0
6 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
14 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
22 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 3
35 36 1 0
35 37 1 0
30 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 1 0
44 46 2 0
46 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
49 57 1 0
57 58 1 0
41 59 1 0
59 60 1 0
59 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
64 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
72 2 1 0
56 51 1 0
1 74 1 0
1 75 1 0
5 76 1 0
6 77 1 1
7 78 1 0
7 79 1 0
8 80 1 0
8 81 1 0
10 82 1 0
10 83 1 0
10 84 1 0
13 85 1 0
14 86 1 1
15 87 1 0
15 88 1 0
16 89 1 1
17 90 1 0
17 91 1 0
17 92 1 0
18 93 1 0
18 94 1 0
18 95 1 0
21 96 1 0
22 97 1 6
25 98 1 0
26 99 1 0
26100 1 0
29101 1 0
30102 1 1
31103 1 0
31104 1 0
32105 1 0
32106 1 0
33107 1 0
33108 1 0
36109 1 0
36110 1 0
37111 1 0
37112 1 0
40113 1 0
41114 1 1
42115 1 0
43116 1 0
45117 1 0
45118 1 0
45119 1 0
46120 1 0
47121 1 6
48122 1 0
48123 1 0
48124 1 0
49125 1 1
50126 1 0
50127 1 0
52128 1 0
53129 1 0
54130 1 0
55131 1 0
56132 1 0
58133 1 0
58134 1 0
58135 1 0
59136 1 1
60137 1 0
60138 1 0
60139 1 0
63140 1 0
64141 1 6
67142 1 0
68143 1 0
68144 1 0
69145 1 0
69146 1 0
73147 1 0
73148 1 0
73149 1 0
M END
3D SDF for NP0011724 ([D-Met1,D-Asp3]MC-LR)
Mrv1652307012121563D
149150 0 0 0 0 999 V2000
3.7145 -4.9736 -2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7714 -4.2785 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8148 -2.8198 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1010 -2.3650 -2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5410 -1.9294 -0.7234 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0206 -2.0574 -0.4882 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2338 -1.6740 0.9078 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5698 -1.8145 1.4994 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0119 -1.1011 0.7963 S 0 0 0 0 0 0 0 0 0 0 0 0
9.6889 -1.9251 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5750 -1.1313 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1818 -1.7724 -2.4802 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5222 0.2461 -1.6309 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8696 1.3018 -0.6907 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2538 1.7685 -1.1387 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9037 2.8165 -0.3346 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2872 3.0500 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2380 2.4063 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8913 2.4192 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3964 3.6074 -0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5162 2.3861 -0.9010 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 1.8177 -0.0664 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8736 1.6085 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9750 1.9484 1.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 1.0133 2.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 2.8088 0.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4249 2.7329 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 2.3000 -2.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 3.1142 -1.1542 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9515 2.6548 -0.2485 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0229 3.6821 -0.0268 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6141 4.9572 0.5970 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5716 5.7430 -0.1368 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3259 6.9795 0.6353 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2969 8.1075 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0670 9.3325 0.7360 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 8.1828 -1.3423 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5696 1.4525 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0145 1.6377 -2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6882 0.1859 -0.2492 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2963 -0.0582 1.0473 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7114 -0.5144 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6702 0.3634 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1097 -0.0235 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3845 -1.4590 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0191 0.8862 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4219 0.8847 0.5561 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1009 1.6411 1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2917 -0.2460 0.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0513 -0.7626 -1.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9695 -1.8838 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6189 -3.1660 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4799 -4.2390 -1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7066 -4.0057 -1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0744 -2.7241 -2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1945 -1.6675 -2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6556 0.2438 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4604 -0.4380 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 -1.0310 1.8754 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0526 -0.8134 1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 -2.4097 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7876 -2.7115 2.7658 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -3.4168 0.8731 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 -4.2695 0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3375 -4.1907 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 -3.4078 -1.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6506 -4.9992 -1.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5151 -4.1718 1.4650 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7756 -3.6666 0.8553 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9377 -4.5856 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 -5.0327 2.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7537 -4.9638 -0.1453 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6149 -6.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6979 -4.5553 -3.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 -6.0561 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 -1.1416 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3138 -3.0736 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7121 -0.7159 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5748 -2.4246 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4887 -1.4603 2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7354 -2.9610 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7778 -2.1915 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6783 -1.2584 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1338 -2.8499 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1719 0.6679 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9954 0.9792 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8806 0.9116 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0383 2.2484 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4457 3.7971 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9070 3.6548 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7557 2.0479 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1506 3.5119 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4790 1.7663 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2665 3.3621 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2163 1.9245 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0976 2.8815 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 0.9141 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1601 1.4973 2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 3.8238 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 2.6420 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2630 3.7974 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 2.3830 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4865 3.8996 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 3.2255 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 5.6416 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2617 4.8442 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8851 6.0127 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 5.1937 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 10.1172 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 9.4064 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 8.1537 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2975 8.2676 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3020 -0.6407 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 0.9067 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 -1.5501 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4139 1.3951 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7031 -2.0276 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9956 -1.8050 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3908 -1.8092 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5559 1.9568 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6428 1.6793 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1232 0.9603 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1463 1.8463 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5863 2.5883 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3991 -1.0369 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3644 0.1177 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0140 -0.9694 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6596 -3.3977 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2348 -5.2588 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3911 -4.8476 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0392 -2.5836 -2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4719 -0.6508 -2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4523 -1.5259 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0714 -0.2865 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5166 -0.1283 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5609 -0.6783 2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5601 -1.2335 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2845 -1.2552 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 0.2837 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 -3.6653 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 -5.3697 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7991 -5.1959 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1688 -3.5680 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7890 -5.1616 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5813 -3.3185 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 -2.7371 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0449 -6.9922 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0407 -6.4679 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3985 -5.9216 0.7865 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
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
6 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
14 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
22 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 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 1 0 0 0 0
34 35 2 3 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
30 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
49 57 1 0 0 0 0
57 58 1 0 0 0 0
41 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
64 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
72 2 1 0 0 0 0
56 51 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
5 76 1 0 0 0 0
6 77 1 1 0 0 0
7 78 1 0 0 0 0
7 79 1 0 0 0 0
8 80 1 0 0 0 0
8 81 1 0 0 0 0
10 82 1 0 0 0 0
10 83 1 0 0 0 0
10 84 1 0 0 0 0
13 85 1 0 0 0 0
14 86 1 1 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
17 91 1 0 0 0 0
17 92 1 0 0 0 0
18 93 1 0 0 0 0
18 94 1 0 0 0 0
18 95 1 0 0 0 0
21 96 1 0 0 0 0
22 97 1 6 0 0 0
25 98 1 0 0 0 0
26 99 1 0 0 0 0
26100 1 0 0 0 0
29101 1 0 0 0 0
30102 1 1 0 0 0
31103 1 0 0 0 0
31104 1 0 0 0 0
32105 1 0 0 0 0
32106 1 0 0 0 0
33107 1 0 0 0 0
33108 1 0 0 0 0
36109 1 0 0 0 0
36110 1 0 0 0 0
37111 1 0 0 0 0
37112 1 0 0 0 0
40113 1 0 0 0 0
41114 1 1 0 0 0
42115 1 0 0 0 0
43116 1 0 0 0 0
45117 1 0 0 0 0
45118 1 0 0 0 0
45119 1 0 0 0 0
46120 1 0 0 0 0
47121 1 6 0 0 0
48122 1 0 0 0 0
48123 1 0 0 0 0
48124 1 0 0 0 0
49125 1 1 0 0 0
50126 1 0 0 0 0
50127 1 0 0 0 0
52128 1 0 0 0 0
53129 1 0 0 0 0
54130 1 0 0 0 0
55131 1 0 0 0 0
56132 1 0 0 0 0
58133 1 0 0 0 0
58134 1 0 0 0 0
58135 1 0 0 0 0
59136 1 1 0 0 0
60137 1 0 0 0 0
60138 1 0 0 0 0
60139 1 0 0 0 0
63140 1 0 0 0 0
64141 1 6 0 0 0
67142 1 0 0 0 0
68143 1 0 0 0 0
68144 1 0 0 0 0
69145 1 0 0 0 0
69146 1 0 0 0 0
73147 1 0 0 0 0
73148 1 0 0 0 0
73149 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011724
> <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])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H76N10O12S/c1-28(2)24-38-47(67)59-39(49(70)71)27-41(61)54-35(16-13-22-53-50(51)52)45(65)55-34(18-17-29(3)25-30(4)40(72-8)26-33-14-11-10-12-15-33)31(5)43(63)57-37(48(68)69)19-20-42(62)60(7)32(6)44(64)56-36(21-23-73-9)46(66)58-38/h10-12,14-15,17-18,25,28,30-31,34-40H,6,13,16,19-24,26-27H2,1-5,7-9H3,(H,54,61)(H,55,65)(H,56,64)(H,57,63)(H,58,66)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b18-17+,29-25+/t30-,31-,34-,35-,36+,37+,38-,39+,40-/m0/s1
> <INCHI_KEY>
AKMHMZBZMVAHQA-OWQGMYRZSA-N
> <FORMULA>
C50H76N10O12S
> <MOLECULAR_WEIGHT>
1041.28
> <EXACT_MASS>
1040.536489101
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
112.0110702378524
> <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}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,19-dimethyl-2-methylidene-8-(2-methylpropyl)-5-[2-(methylsulfanyl)ethyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
1.09
> <JCHEM_LOGP>
-1.3253887006052485
> <ALOGPS_LOGS>
-5.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.6799231542645434
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0722772178424864
> <JCHEM_PKA_STRONGEST_BASIC>
10.843886696217808
> <JCHEM_POLAR_SURFACE_AREA>
343.14
> <JCHEM_REFRACTIVITY>
275.7959000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.81e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,19-dimethyl-2-methylidene-8-(2-methylpropyl)-5-[2-(methylsulfanyl)ethyl]-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 NP0011724 ([D-Met1,D-Asp3]MC-LR)
RDKit 3D
149150 0 0 0 0 0 0 0 0999 V2000
3.7145 -4.9736 -2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7714 -4.2785 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8148 -2.8198 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1010 -2.3650 -2.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5410 -1.9294 -0.7234 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0206 -2.0574 -0.4882 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2338 -1.6740 0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5698 -1.8145 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0119 -1.1011 0.7963 S 0 0 0 0 0 0 0 0 0 0 0 0
9.6889 -1.9251 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5750 -1.1313 -1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1818 -1.7724 -2.4802 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5222 0.2461 -1.6309 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8696 1.3018 -0.6907 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2538 1.7685 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9037 2.8165 -0.3346 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2872 3.0500 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2380 2.4063 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8913 2.4192 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3964 3.6074 -0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5162 2.3861 -0.9010 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 1.8177 -0.0664 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8736 1.6085 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9750 1.9484 1.7699 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9532 1.0133 2.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 2.8088 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4249 2.7329 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9000 2.3000 -2.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0579 3.1142 -1.1542 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9515 2.6548 -0.2485 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0229 3.6821 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6141 4.9572 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 5.7430 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3259 6.9795 0.6353 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2969 8.1075 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0670 9.3325 0.7360 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 8.1828 -1.3423 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5696 1.4525 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0145 1.6377 -2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6882 0.1859 -0.2492 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2963 -0.0582 1.0473 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7114 -0.5144 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6702 0.3634 0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1097 -0.0235 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3845 -1.4590 0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0191 0.8862 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4219 0.8847 0.5561 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1009 1.6411 1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2917 -0.2460 0.1617 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0513 -0.7626 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9695 -1.8838 -1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6189 -3.1660 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4799 -4.2390 -1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7066 -4.0057 -1.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0744 -2.7241 -2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1945 -1.6675 -2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6556 0.2438 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4604 -0.4380 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 -1.0310 1.8754 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0526 -0.8134 1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9881 -2.4097 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7876 -2.7115 2.7658 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -3.4168 0.8731 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 -4.2695 0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3375 -4.1907 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 -3.4078 -1.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6506 -4.9992 -1.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5151 -4.1718 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7756 -3.6666 0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9377 -4.5856 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 -5.0327 2.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7537 -4.9638 -0.1453 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6149 -6.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6979 -4.5553 -3.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 -6.0561 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0855 -1.1416 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3138 -3.0736 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7121 -0.7159 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5748 -2.4246 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4887 -1.4603 2.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7354 -2.9610 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7778 -2.1915 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6783 -1.2584 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1338 -2.8499 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1719 0.6679 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9954 0.9792 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8806 0.9116 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0383 2.2484 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4457 3.7971 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9070 3.6548 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7557 2.0479 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1506 3.5119 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4790 1.7663 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2665 3.3621 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2163 1.9245 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0976 2.8815 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0070 0.9141 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1601 1.4973 2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 3.8238 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 2.6420 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2630 3.7974 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 2.3830 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4865 3.8996 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 3.2255 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 5.6416 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2617 4.8442 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8851 6.0127 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 5.1937 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 10.1172 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 9.4064 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 8.1537 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2975 8.2676 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3020 -0.6407 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 0.9067 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 -1.5501 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4139 1.3951 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7031 -2.0276 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9956 -1.8050 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3908 -1.8092 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5559 1.9568 0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6428 1.6793 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1232 0.9603 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1463 1.8463 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5863 2.5883 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3991 -1.0369 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3644 0.1177 -1.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0140 -0.9694 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6596 -3.3977 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2348 -5.2588 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3911 -4.8476 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0392 -2.5836 -2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4719 -0.6508 -2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4523 -1.5259 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0714 -0.2865 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5166 -0.1283 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5609 -0.6783 2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5601 -1.2335 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2845 -1.2552 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1370 0.2837 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6440 -3.6653 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 -5.3697 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7991 -5.1959 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1688 -3.5680 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7890 -5.1616 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5813 -3.3185 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 -2.7371 1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0449 -6.9922 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0407 -6.4679 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3985 -5.9216 0.7865 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
7 8 1 0
8 9 1 0
9 10 1 0
6 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 1 0
14 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
22 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 3
35 36 1 0
35 37 1 0
30 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 1 0
44 46 2 0
46 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
49 57 1 0
57 58 1 0
41 59 1 0
59 60 1 0
59 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
64 68 1 0
68 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
72 2 1 0
56 51 1 0
1 74 1 0
1 75 1 0
5 76 1 0
6 77 1 1
7 78 1 0
7 79 1 0
8 80 1 0
8 81 1 0
10 82 1 0
10 83 1 0
10 84 1 0
13 85 1 0
14 86 1 1
15 87 1 0
15 88 1 0
16 89 1 1
17 90 1 0
17 91 1 0
17 92 1 0
18 93 1 0
18 94 1 0
18 95 1 0
21 96 1 0
22 97 1 6
25 98 1 0
26 99 1 0
26100 1 0
29101 1 0
30102 1 1
31103 1 0
31104 1 0
32105 1 0
32106 1 0
33107 1 0
33108 1 0
36109 1 0
36110 1 0
37111 1 0
37112 1 0
40113 1 0
41114 1 1
42115 1 0
43116 1 0
45117 1 0
45118 1 0
45119 1 0
46120 1 0
47121 1 6
48122 1 0
48123 1 0
48124 1 0
49125 1 1
50126 1 0
50127 1 0
52128 1 0
53129 1 0
54130 1 0
55131 1 0
56132 1 0
58133 1 0
58134 1 0
58135 1 0
59136 1 1
60137 1 0
60138 1 0
60139 1 0
63140 1 0
64141 1 6
67142 1 0
68143 1 0
68144 1 0
69145 1 0
69146 1 0
73147 1 0
73148 1 0
73149 1 0
M END
PDB for NP0011724 ([D-Met1,D-Asp3]MC-LR)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 3.715 -4.974 -2.546 0.00 0.00 C+0 HETATM 2 C UNK 0 3.771 -4.279 -1.405 0.00 0.00 C+0 HETATM 3 C UNK 0 3.815 -2.820 -1.539 0.00 0.00 C+0 HETATM 4 O UNK 0 3.101 -2.365 -2.513 0.00 0.00 O+0 HETATM 5 N UNK 0 4.541 -1.929 -0.723 0.00 0.00 N+0 HETATM 6 C UNK 0 6.021 -2.057 -0.488 0.00 0.00 C+0 HETATM 7 C UNK 0 6.234 -1.674 0.908 0.00 0.00 C+0 HETATM 8 C UNK 0 7.570 -1.815 1.499 0.00 0.00 C+0 HETATM 9 S UNK 0 9.012 -1.101 0.796 0.00 0.00 S+0 HETATM 10 C UNK 0 9.689 -1.925 -0.638 0.00 0.00 C+0 HETATM 11 C UNK 0 6.575 -1.131 -1.537 0.00 0.00 C+0 HETATM 12 O UNK 0 7.182 -1.772 -2.480 0.00 0.00 O+0 HETATM 13 N UNK 0 6.522 0.246 -1.631 0.00 0.00 N+0 HETATM 14 C UNK 0 6.870 1.302 -0.691 0.00 0.00 C+0 HETATM 15 C UNK 0 8.254 1.769 -1.139 0.00 0.00 C+0 HETATM 16 C UNK 0 8.904 2.817 -0.335 0.00 0.00 C+0 HETATM 17 C UNK 0 10.287 3.050 -1.010 0.00 0.00 C+0 HETATM 18 C UNK 0 9.238 2.406 1.085 0.00 0.00 C+0 HETATM 19 C UNK 0 5.891 2.419 -0.775 0.00 0.00 C+0 HETATM 20 O UNK 0 6.396 3.607 -0.727 0.00 0.00 O+0 HETATM 21 N UNK 0 4.516 2.386 -0.901 0.00 0.00 N+0 HETATM 22 C UNK 0 3.489 1.818 -0.066 0.00 0.00 C+0 HETATM 23 C UNK 0 3.874 1.609 1.343 0.00 0.00 C+0 HETATM 24 O UNK 0 4.975 1.948 1.770 0.00 0.00 O+0 HETATM 25 O UNK 0 2.953 1.013 2.186 0.00 0.00 O+0 HETATM 26 C UNK 0 2.296 2.809 0.020 0.00 0.00 C+0 HETATM 27 C UNK 0 1.425 2.733 -1.151 0.00 0.00 C+0 HETATM 28 O UNK 0 1.900 2.300 -2.256 0.00 0.00 O+0 HETATM 29 N UNK 0 0.058 3.114 -1.154 0.00 0.00 N+0 HETATM 30 C UNK 0 -0.952 2.655 -0.249 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.023 3.682 -0.027 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.614 4.957 0.597 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.572 5.743 -0.137 0.00 0.00 C+0 HETATM 34 N UNK 0 -0.326 6.979 0.635 0.00 0.00 N+0 HETATM 35 C UNK 0 -0.297 8.107 0.063 0.00 0.00 C+0 HETATM 36 N UNK 0 -0.067 9.332 0.736 0.00 0.00 N+0 HETATM 37 N UNK 0 -0.509 8.183 -1.342 0.00 0.00 N+0 HETATM 38 C UNK 0 -1.570 1.452 -0.865 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.014 1.638 -2.055 0.00 0.00 O+0 HETATM 40 N UNK 0 -1.688 0.186 -0.249 0.00 0.00 N+0 HETATM 41 C UNK 0 -2.296 -0.058 1.047 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.711 -0.514 0.872 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.670 0.363 0.870 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.110 -0.024 0.698 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.385 -1.459 0.633 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.019 0.886 0.697 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.422 0.885 0.556 0.00 0.00 C+0 HETATM 48 C UNK 0 -9.101 1.641 1.752 0.00 0.00 C+0 HETATM 49 C UNK 0 -9.292 -0.246 0.162 0.00 0.00 C+0 HETATM 50 C UNK 0 -9.051 -0.763 -1.249 0.00 0.00 C+0 HETATM 51 C UNK 0 -9.970 -1.884 -1.492 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.619 -3.166 -1.155 0.00 0.00 C+0 HETATM 53 C UNK 0 -10.480 -4.239 -1.392 0.00 0.00 C+0 HETATM 54 C UNK 0 -11.707 -4.006 -1.975 0.00 0.00 C+0 HETATM 55 C UNK 0 -12.074 -2.724 -2.320 0.00 0.00 C+0 HETATM 56 C UNK 0 -11.194 -1.668 -2.072 0.00 0.00 C+0 HETATM 57 O UNK 0 -10.656 0.244 0.074 0.00 0.00 O+0 HETATM 58 C UNK 0 -11.460 -0.438 0.978 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.477 -1.031 1.875 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.053 -0.813 1.507 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.988 -2.410 1.784 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.788 -2.712 2.766 0.00 0.00 O+0 HETATM 63 N UNK 0 -1.787 -3.417 0.873 0.00 0.00 N+0 HETATM 64 C UNK 0 -0.659 -4.269 0.554 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.338 -4.191 -0.892 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.955 -3.408 -1.637 0.00 0.00 O+0 HETATM 67 O UNK 0 0.651 -4.999 -1.404 0.00 0.00 O+0 HETATM 68 C UNK 0 0.515 -4.172 1.465 0.00 0.00 C+0 HETATM 69 C UNK 0 1.776 -3.667 0.855 0.00 0.00 C+0 HETATM 70 C UNK 0 2.938 -4.586 0.959 0.00 0.00 C+0 HETATM 71 O UNK 0 3.178 -5.033 2.121 0.00 0.00 O+0 HETATM 72 N UNK 0 3.754 -4.964 -0.145 0.00 0.00 N+0 HETATM 73 C UNK 0 4.615 -6.116 0.000 0.00 0.00 C+0 HETATM 74 H UNK 0 3.698 -4.555 -3.521 0.00 0.00 H+0 HETATM 75 H UNK 0 3.652 -6.056 -2.483 0.00 0.00 H+0 HETATM 76 H UNK 0 4.085 -1.142 -0.252 0.00 0.00 H+0 HETATM 77 H UNK 0 6.314 -3.074 -0.690 0.00 0.00 H+0 HETATM 78 H UNK 0 5.712 -0.716 1.199 0.00 0.00 H+0 HETATM 79 H UNK 0 5.575 -2.425 1.512 0.00 0.00 H+0 HETATM 80 H UNK 0 7.489 -1.460 2.602 0.00 0.00 H+0 HETATM 81 H UNK 0 7.735 -2.961 1.590 0.00 0.00 H+0 HETATM 82 H UNK 0 10.778 -2.192 -0.493 0.00 0.00 H+0 HETATM 83 H UNK 0 9.678 -1.258 -1.504 0.00 0.00 H+0 HETATM 84 H UNK 0 9.134 -2.850 -0.909 0.00 0.00 H+0 HETATM 85 H UNK 0 6.172 0.668 -2.562 0.00 0.00 H+0 HETATM 86 H UNK 0 6.995 0.979 0.331 0.00 0.00 H+0 HETATM 87 H UNK 0 8.881 0.912 -1.366 0.00 0.00 H+0 HETATM 88 H UNK 0 8.038 2.248 -2.155 0.00 0.00 H+0 HETATM 89 H UNK 0 8.446 3.797 -0.390 0.00 0.00 H+0 HETATM 90 H UNK 0 10.907 3.655 -0.317 0.00 0.00 H+0 HETATM 91 H UNK 0 10.756 2.048 -1.087 0.00 0.00 H+0 HETATM 92 H UNK 0 10.151 3.512 -1.991 0.00 0.00 H+0 HETATM 93 H UNK 0 8.479 1.766 1.555 0.00 0.00 H+0 HETATM 94 H UNK 0 9.267 3.362 1.669 0.00 0.00 H+0 HETATM 95 H UNK 0 10.216 1.925 1.154 0.00 0.00 H+0 HETATM 96 H UNK 0 4.098 2.882 -1.777 0.00 0.00 H+0 HETATM 97 H UNK 0 3.007 0.914 -0.532 0.00 0.00 H+0 HETATM 98 H UNK 0 2.160 1.497 2.608 0.00 0.00 H+0 HETATM 99 H UNK 0 2.737 3.824 0.079 0.00 0.00 H+0 HETATM 100 H UNK 0 1.728 2.642 0.934 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.263 3.797 -1.904 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.484 2.383 0.746 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.486 3.900 -1.030 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.887 3.225 0.552 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.521 5.642 0.656 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.262 4.844 1.652 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.885 6.013 -1.160 0.00 0.00 H+0 HETATM 108 H UNK 0 0.404 5.194 -0.142 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.748 10.117 0.690 0.00 0.00 H+0 HETATM 110 H UNK 0 0.819 9.406 1.278 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.486 8.154 -1.748 0.00 0.00 H+0 HETATM 112 H UNK 0 0.298 8.268 -1.995 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.302 -0.641 -0.799 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.305 0.907 1.587 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.911 -1.550 0.745 0.00 0.00 H+0 HETATM 116 H UNK 0 -4.414 1.395 0.997 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.703 -2.028 1.355 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.996 -1.805 -0.372 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.391 -1.809 0.717 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.556 1.957 0.848 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.643 1.679 -0.283 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.123 0.960 2.619 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.146 1.846 1.459 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.586 2.588 1.895 0.00 0.00 H+0 HETATM 125 H UNK 0 -9.399 -1.037 0.924 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.364 0.118 -1.906 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.014 -0.969 -1.428 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.660 -3.398 -0.693 0.00 0.00 H+0 HETATM 129 H UNK 0 -10.235 -5.259 -1.139 0.00 0.00 H+0 HETATM 130 H UNK 0 -12.391 -4.848 -2.163 0.00 0.00 H+0 HETATM 131 H UNK 0 -13.039 -2.584 -2.772 0.00 0.00 H+0 HETATM 132 H UNK 0 -11.472 -0.651 -2.340 0.00 0.00 H+0 HETATM 133 H UNK 0 -11.452 -1.526 0.766 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.071 -0.287 2.011 0.00 0.00 H+0 HETATM 135 H UNK 0 -12.517 -0.128 0.885 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.561 -0.678 2.951 0.00 0.00 H+0 HETATM 137 H UNK 0 0.560 -1.234 2.339 0.00 0.00 H+0 HETATM 138 H UNK 0 0.285 -1.255 0.577 0.00 0.00 H+0 HETATM 139 H UNK 0 0.137 0.284 1.575 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.644 -3.665 0.242 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.992 -5.370 0.660 0.00 0.00 H+0 HETATM 142 H UNK 0 0.799 -5.196 -2.373 0.00 0.00 H+0 HETATM 143 H UNK 0 0.169 -3.568 2.357 0.00 0.00 H+0 HETATM 144 H UNK 0 0.789 -5.162 1.949 0.00 0.00 H+0 HETATM 145 H UNK 0 1.581 -3.318 -0.154 0.00 0.00 H+0 HETATM 146 H UNK 0 2.090 -2.737 1.424 0.00 0.00 H+0 HETATM 147 H UNK 0 4.045 -6.992 0.434 0.00 0.00 H+0 HETATM 148 H UNK 0 5.041 -6.468 -0.938 0.00 0.00 H+0 HETATM 149 H UNK 0 5.399 -5.922 0.787 0.00 0.00 H+0 CONECT 1 2 74 75 CONECT 2 1 3 72 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 76 CONECT 6 5 7 11 77 CONECT 7 6 8 78 79 CONECT 8 7 9 80 81 CONECT 9 8 10 CONECT 10 9 82 83 84 CONECT 11 6 12 13 CONECT 12 11 CONECT 13 11 14 85 CONECT 14 13 15 19 86 CONECT 15 14 16 87 88 CONECT 16 15 17 18 89 CONECT 17 16 90 91 92 CONECT 18 16 93 94 95 CONECT 19 14 20 21 CONECT 20 19 CONECT 21 19 22 96 CONECT 22 21 23 26 97 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 98 CONECT 26 22 27 99 100 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 101 CONECT 30 29 31 38 102 CONECT 31 30 32 103 104 CONECT 32 31 33 105 106 CONECT 33 32 34 107 108 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 109 110 CONECT 37 35 111 112 CONECT 38 30 39 40 CONECT 39 38 CONECT 40 38 41 113 CONECT 41 40 42 59 114 CONECT 42 41 43 115 CONECT 43 42 44 116 CONECT 44 43 45 46 CONECT 45 44 117 118 119 CONECT 46 44 47 120 CONECT 47 46 48 49 121 CONECT 48 47 122 123 124 CONECT 49 47 50 57 125 CONECT 50 49 51 126 127 CONECT 51 50 52 56 CONECT 52 51 53 128 CONECT 53 52 54 129 CONECT 54 53 55 130 CONECT 55 54 56 131 CONECT 56 55 51 132 CONECT 57 49 58 CONECT 58 57 133 134 135 CONECT 59 41 60 61 136 CONECT 60 59 137 138 139 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 64 140 CONECT 64 63 65 68 141 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 142 CONECT 68 64 69 143 144 CONECT 69 68 70 145 146 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 2 CONECT 73 72 147 148 149 CONECT 74 1 CONECT 75 1 CONECT 76 5 CONECT 77 6 CONECT 78 7 CONECT 79 7 CONECT 80 8 CONECT 81 8 CONECT 82 10 CONECT 83 10 CONECT 84 10 CONECT 85 13 CONECT 86 14 CONECT 87 15 CONECT 88 15 CONECT 89 16 CONECT 90 17 CONECT 91 17 CONECT 92 17 CONECT 93 18 CONECT 94 18 CONECT 95 18 CONECT 96 21 CONECT 97 22 CONECT 98 25 CONECT 99 26 CONECT 100 26 CONECT 101 29 CONECT 102 30 CONECT 103 31 CONECT 104 31 CONECT 105 32 CONECT 106 32 CONECT 107 33 CONECT 108 33 CONECT 109 36 CONECT 110 36 CONECT 111 37 CONECT 112 37 CONECT 113 40 CONECT 114 41 CONECT 115 42 CONECT 116 43 CONECT 117 45 CONECT 118 45 CONECT 119 45 CONECT 120 46 CONECT 121 47 CONECT 122 48 CONECT 123 48 CONECT 124 48 CONECT 125 49 CONECT 126 50 CONECT 127 50 CONECT 128 52 CONECT 129 53 CONECT 130 54 CONECT 131 55 CONECT 132 56 CONECT 133 58 CONECT 134 58 CONECT 135 58 CONECT 136 59 CONECT 137 60 CONECT 138 60 CONECT 139 60 CONECT 140 63 CONECT 141 64 CONECT 142 67 CONECT 143 68 CONECT 144 68 CONECT 145 69 CONECT 146 69 CONECT 147 73 CONECT 148 73 CONECT 149 73 MASTER 0 0 0 0 0 0 0 0 149 0 300 0 END SMILES for NP0011724 ([D-Met1,D-Asp3]MC-LR)[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])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0011724 ([D-Met1,D-Asp3]MC-LR)InChI=1S/C50H76N10O12S/c1-28(2)24-38-47(67)59-39(49(70)71)27-41(61)54-35(16-13-22-53-50(51)52)45(65)55-34(18-17-29(3)25-30(4)40(72-8)26-33-14-11-10-12-15-33)31(5)43(63)57-37(48(68)69)19-20-42(62)60(7)32(6)44(64)56-36(21-23-73-9)46(66)58-38/h10-12,14-15,17-18,25,28,30-31,34-40H,6,13,16,19-24,26-27H2,1-5,7-9H3,(H,54,61)(H,55,65)(H,56,64)(H,57,63)(H,58,66)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b18-17+,29-25+/t30-,31-,34-,35-,36+,37+,38-,39+,40-/m0/s1 3D Structure for NP0011724 ([D-Met1,D-Asp3]MC-LR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H76N10O12S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1041.2800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1040.53649 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,19-dimethyl-2-methylidene-8-(2-methylpropyl)-5-[2-(methylsulfanyl)ethyl]-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}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,19-dimethyl-2-methylidene-8-(2-methylpropyl)-5-[2-(methylsulfanyl)ethyl]-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](CC(C)C)NC(=O)[C@@H](CCSC)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/C50H76N10O12S/c1-28(2)24-38-47(67)59-39(49(70)71)27-41(61)54-35(16-13-22-53-50(51)52)45(65)55-34(18-17-29(3)25-30(4)40(72-8)26-33-14-11-10-12-15-33)31(5)43(63)57-37(48(68)69)19-20-42(62)60(7)32(6)44(64)56-36(21-23-73-9)46(66)58-38/h10-12,14-15,17-18,25,28,30-31,34-40H,6,13,16,19-24,26-27H2,1-5,7-9H3,(H,54,61)(H,55,65)(H,56,64)(H,57,63)(H,58,66)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b18-17+,29-25+/t30-,31-,34-,35-,36+,37+,38-,39+,40-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AKMHMZBZMVAHQA-OWQGMYRZSA-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 | NPA028739 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684765 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
