Showing NP-Card for [D-Asp3,Mser7]MC-RR (NP0022886)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:02:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022886 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Asp3,Mser7]MC-RR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Asp3,Mser7]MC-RR is found in Oscillatoria and Planktothrix agardhii. It was first documented in 1993 (PMID: 8357254). Based on a literature review very few articles have been published on [D-Asp3,Mser7]MC-RR. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022886 ([D-Asp3,Mser7]MC-RR)
Mrv1652307042108113D
149150 0 0 0 0 999 V2000
8.2995 4.0470 1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9443 2.7009 1.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9524 1.9065 0.9882 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4897 0.9681 1.9703 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5543 0.0447 1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8633 0.4823 1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8502 -0.4220 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5570 -1.7426 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2552 -2.1945 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2671 -1.2652 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2523 1.3544 -0.2598 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0759 0.5143 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8450 1.1827 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0289 0.3152 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5552 -0.6694 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5812 0.3269 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6888 -0.4905 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2476 -0.3755 -0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8733 -1.4711 0.6515 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6814 -2.1249 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2904 -2.0157 2.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2335 -2.9272 0.1234 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4964 -3.9723 -0.7131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2632 -4.9322 0.1829 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9931 -5.9708 -0.6585 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0861 -6.7556 -1.4702 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5052 -7.2691 -2.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6639 -8.0492 -3.4197 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8483 -7.0649 -2.9997 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2162 -2.2417 -0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2261 -1.3482 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3868 -1.5673 -0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 -0.1963 0.6303 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1217 -0.1695 1.7541 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3568 -0.4215 3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 -1.3721 3.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 0.3492 3.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1748 -1.1437 1.6723 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5476 -0.9806 1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1128 -1.6613 2.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5103 -0.0862 1.2228 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7364 -0.9735 0.9706 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3534 -2.1715 0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6512 -2.9719 -0.0575 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1624 -3.3837 1.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3779 -3.0915 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2623 -2.3498 0.7709 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8502 -3.5116 2.8823 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9833 0.5092 0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6110 1.0566 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2469 0.5009 -2.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5914 2.1317 -1.1893 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4590 2.3958 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0269 3.3743 -1.7252 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 3.7577 -1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2628 4.0598 -2.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6685 3.8818 -0.7670 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2646 4.1498 0.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2053 4.3877 1.4799 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 5.1032 -1.0727 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6816 6.3002 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5090 5.1669 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9280 5.9536 -1.9435 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6073 4.3648 -0.2541 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2473 4.1377 -0.8568 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3819 2.8722 -0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7995 3.1557 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9915 3.0660 1.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 3.5340 2.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5898 2.5208 -0.9673 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7745 1.3748 -1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3185 1.5037 -2.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 -0.0158 -1.3344 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5101 -0.8798 -2.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2386 4.2181 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5161 4.6404 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4126 4.4111 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7371 2.6076 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9594 1.6111 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7051 0.4167 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1344 1.5195 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8798 -0.0615 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3595 -2.4263 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0422 -3.2188 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2535 -1.6792 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2592 2.3596 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1439 0.9071 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1590 0.7146 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0243 -0.5634 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3704 1.9048 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1298 -0.2614 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9459 -1.5972 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6418 -1.0680 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 1.1042 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 -1.2751 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 0.5663 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7554 -1.8548 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8508 -3.6015 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 -4.5703 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 -3.5162 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0469 -4.3296 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6113 -5.4365 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7044 -5.4909 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 -6.6863 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 -8.0499 -4.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1231 -8.6381 -3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4880 -7.8878 -3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1767 -6.1123 -3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1453 -2.4896 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1279 -0.0396 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3811 0.7039 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5007 0.8700 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 0.9796 2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8727 -2.1208 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7673 0.6865 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5104 -0.4434 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1355 -1.3104 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9454 -1.8890 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6577 -2.8482 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4900 -3.8521 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4143 -2.3159 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9332 -2.8281 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3000 -1.3074 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8597 -4.5232 3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1857 -2.8091 3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9032 0.5364 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3382 1.7818 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9708 2.4258 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3540 1.7404 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9022 3.4371 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7691 4.0556 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0132 3.0069 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7396 3.1698 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0255 4.9254 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4915 4.9681 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4488 6.7411 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4571 7.1147 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7691 6.1312 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 3.4149 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4617 4.8861 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2639 4.0421 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 4.9694 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 2.0433 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0229 4.2494 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 3.2209 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3211 0.0278 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7620 -0.2297 -3.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 -1.6142 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 -1.3645 -2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0 0 0 0
3 4 1 0 0 0 0
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5 6 2 0 0 0 0
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8 9 1 0 0 0 0
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58 59 1 0 0 0 0
57 60 1 0 0 0 0
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60 62 1 0 0 0 0
62 63 2 0 0 0 0
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67 68 2 0 0 0 0
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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
10 5 1 0 0 0 0
73 18 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
3 78 1 6 0 0 0
4 79 1 0 0 0 0
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6 81 1 0 0 0 0
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9 84 1 0 0 0 0
10 85 1 0 0 0 0
11 86 1 6 0 0 0
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16 94 1 0 0 0 0
17 95 1 0 0 0 0
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22 98 1 1 0 0 0
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M END
3D MOL for NP0022886 ([D-Asp3,Mser7]MC-RR)
RDKit 3D
149150 0 0 0 0 0 0 0 0999 V2000
8.2995 4.0470 1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9443 2.7009 1.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9524 1.9065 0.9882 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4897 0.9681 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5543 0.0447 1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8633 0.4823 1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8502 -0.4220 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5570 -1.7426 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2552 -2.1945 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2671 -1.2652 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2523 1.3544 -0.2598 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0759 0.5143 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8450 1.1827 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0289 0.3152 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5552 -0.6694 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5812 0.3269 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6888 -0.4905 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2476 -0.3755 -0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8733 -1.4711 0.6515 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6814 -2.1249 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2904 -2.0157 2.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2335 -2.9272 0.1234 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4964 -3.9723 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2632 -4.9322 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9931 -5.9708 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0861 -6.7556 -1.4702 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5052 -7.2691 -2.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6639 -8.0492 -3.4197 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8483 -7.0649 -2.9997 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2162 -2.2417 -0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2261 -1.3482 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3868 -1.5673 -0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 -0.1963 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1217 -0.1695 1.7541 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3568 -0.4215 3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 -1.3721 3.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5476 -0.9806 1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7364 -0.9735 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1624 -3.3837 1.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3779 -3.0915 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2623 -2.3498 0.7709 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8502 -3.5116 2.8823 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9833 0.5092 0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6110 1.0566 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2469 0.5009 -2.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5914 2.1317 -1.1893 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4590 2.3958 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0269 3.3743 -1.7252 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 3.7577 -1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2628 4.0598 -2.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6685 3.8818 -0.7670 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2646 4.1498 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2053 4.3877 1.4799 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 5.1032 -1.0727 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6816 6.3002 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5090 5.1669 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9280 5.9536 -1.9435 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6073 4.3648 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2473 4.1377 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 2.8722 -0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7995 3.1557 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9915 3.0660 1.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 3.5340 2.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5898 2.5208 -0.9673 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7745 1.3748 -1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3185 1.5037 -2.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 -0.0158 -1.3344 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5101 -0.8798 -2.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2386 4.2181 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5161 4.6404 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4126 4.4111 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7371 2.6076 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9594 1.6111 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7051 0.4167 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1344 1.5195 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8798 -0.0615 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3595 -2.4263 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0422 -3.2188 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2535 -1.6792 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2592 2.3596 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1439 0.9071 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1590 0.7146 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0243 -0.5634 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3704 1.9048 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1298 -0.2614 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9459 -1.5972 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6418 -1.0680 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 1.1042 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 -1.2751 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 0.5663 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7554 -1.8548 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8508 -3.6015 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 -4.5703 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 -3.5162 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0469 -4.3296 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6113 -5.4365 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7044 -5.4909 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 -6.6863 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 -8.0499 -4.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1231 -8.6381 -3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4880 -7.8878 -3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1767 -6.1123 -3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1453 -2.4896 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1279 -0.0396 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3811 0.7039 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5007 0.8700 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 0.9796 2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8727 -2.1208 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7673 0.6865 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5104 -0.4434 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1355 -1.3104 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9454 -1.8890 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6577 -2.8482 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4900 -3.8521 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4143 -2.3159 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9332 -2.8281 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3000 -1.3074 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8597 -4.5232 3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1857 -2.8091 3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9032 0.5364 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3382 1.7818 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9708 2.4258 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3540 1.7404 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9022 3.4371 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7691 4.0556 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0132 3.0069 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7396 3.1698 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0255 4.9254 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4915 4.9681 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4488 6.7411 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4571 7.1147 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7691 6.1312 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 3.4149 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4617 4.8861 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2639 4.0421 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 4.9694 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 2.0433 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0229 4.2494 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 3.2209 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3211 0.0278 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7620 -0.2297 -3.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 -1.6142 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 -1.3645 -2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 3
27 28 1 0
27 29 1 0
22 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
34 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 3
46 47 1 0
46 48 1 0
41 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
57 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 1 0
67 68 2 0
67 69 1 0
66 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
10 5 1 0
73 18 1 0
1 75 1 0
1 76 1 0
1 77 1 0
3 78 1 6
4 79 1 0
4 80 1 0
6 81 1 0
7 82 1 0
8 83 1 0
9 84 1 0
10 85 1 0
11 86 1 6
12 87 1 0
12 88 1 0
12 89 1 0
13 90 1 0
15 91 1 0
15 92 1 0
15 93 1 0
16 94 1 0
17 95 1 0
18 96 1 1
19 97 1 0
22 98 1 1
23 99 1 0
23100 1 0
24101 1 0
24102 1 0
25103 1 0
25104 1 0
28105 1 0
28106 1 0
29107 1 0
29108 1 0
30109 1 0
33110 1 0
33111 1 0
34112 1 1
37113 1 0
38114 1 0
41115 1 1
42116 1 0
42117 1 0
43118 1 0
43119 1 0
44120 1 0
44121 1 0
47122 1 0
47123 1 0
48124 1 0
48125 1 0
49126 1 0
52127 1 6
53128 1 0
53129 1 0
53130 1 0
54131 1 0
57132 1 1
58133 1 0
58134 1 0
59135 1 0
61136 1 0
61137 1 0
61138 1 0
64139 1 0
64140 1 0
65141 1 0
65142 1 0
66143 1 1
69144 1 0
70145 1 0
73146 1 1
74147 1 0
74148 1 0
74149 1 0
M END
3D SDF for NP0022886 ([D-Asp3,Mser7]MC-RR)
Mrv1652307042108113D
149150 0 0 0 0 999 V2000
8.2995 4.0470 1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9443 2.7009 1.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9524 1.9065 0.9882 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4897 0.9681 1.9703 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5543 0.0447 1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8633 0.4823 1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8502 -0.4220 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5570 -1.7426 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2552 -2.1945 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2671 -1.2652 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2523 1.3544 -0.2598 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0759 0.5143 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8450 1.1827 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0289 0.3152 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5552 -0.6694 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5812 0.3269 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6888 -0.4905 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2476 -0.3755 -0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8733 -1.4711 0.6515 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6814 -2.1249 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2904 -2.0157 2.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2335 -2.9272 0.1234 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4964 -3.9723 -0.7131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2632 -4.9322 0.1829 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9931 -5.9708 -0.6585 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0861 -6.7556 -1.4702 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5052 -7.2691 -2.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6639 -8.0492 -3.4197 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8483 -7.0649 -2.9997 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2162 -2.2417 -0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2261 -1.3482 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3868 -1.5673 -0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 -0.1963 0.6303 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1217 -0.1695 1.7541 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3568 -0.4215 3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 -1.3721 3.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 0.3492 3.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1748 -1.1437 1.6723 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5476 -0.9806 1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1128 -1.6613 2.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5103 -0.0862 1.2228 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7364 -0.9735 0.9706 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3534 -2.1715 0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6512 -2.9719 -0.0575 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1624 -3.3837 1.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3779 -3.0915 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2623 -2.3498 0.7709 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8502 -3.5116 2.8823 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9833 0.5092 0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6110 1.0566 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2469 0.5009 -2.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5914 2.1317 -1.1893 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4590 2.3958 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0269 3.3743 -1.7252 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 3.7577 -1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2628 4.0598 -2.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6685 3.8818 -0.7670 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2646 4.1498 0.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2053 4.3877 1.4799 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 5.1032 -1.0727 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6816 6.3002 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5090 5.1669 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9280 5.9536 -1.9435 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6073 4.3648 -0.2541 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2473 4.1377 -0.8568 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3819 2.8722 -0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7995 3.1557 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9915 3.0660 1.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 3.5340 2.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5898 2.5208 -0.9673 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7745 1.3748 -1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3185 1.5037 -2.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 -0.0158 -1.3344 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5101 -0.8798 -2.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2386 4.2181 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5161 4.6404 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4126 4.4111 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7371 2.6076 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9594 1.6111 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7051 0.4167 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1344 1.5195 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8798 -0.0615 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3595 -2.4263 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0422 -3.2188 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2535 -1.6792 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2592 2.3596 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1439 0.9071 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1590 0.7146 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0243 -0.5634 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3704 1.9048 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1298 -0.2614 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9459 -1.5972 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6418 -1.0680 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 1.1042 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 -1.2751 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 0.5663 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7554 -1.8548 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8508 -3.6015 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 -4.5703 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 -3.5162 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0469 -4.3296 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6113 -5.4365 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7044 -5.4909 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 -6.6863 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 -8.0499 -4.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1231 -8.6381 -3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4880 -7.8878 -3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1767 -6.1123 -3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1453 -2.4896 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1279 -0.0396 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3811 0.7039 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5007 0.8700 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 0.9796 2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8727 -2.1208 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7673 0.6865 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5104 -0.4434 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1355 -1.3104 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9454 -1.8890 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4900 -3.8521 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4143 -2.3159 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9332 -2.8281 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3000 -1.3074 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8597 -4.5232 3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1857 -2.8091 3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9032 0.5364 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3382 1.7818 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9708 2.4258 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3540 1.7404 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9022 3.4371 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7691 4.0556 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0132 3.0069 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7396 3.1698 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0255 4.9254 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4915 4.9681 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4488 6.7411 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4571 7.1147 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7691 6.1312 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 3.4149 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4617 4.8861 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2639 4.0421 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 4.9694 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 2.0433 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0229 4.2494 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 3.2209 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3211 0.0278 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7620 -0.2297 -3.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 -1.6142 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 -1.3645 -2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
3 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 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 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 3 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
22 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
34 38 1 0 0 0 0
38 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 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 3 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
41 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
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55 57 1 0 0 0 0
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57 60 1 0 0 0 0
60 61 1 0 0 0 0
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67 68 2 0 0 0 0
67 69 1 0 0 0 0
66 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
10 5 1 0 0 0 0
73 18 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
3 78 1 6 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
6 81 1 0 0 0 0
7 82 1 0 0 0 0
8 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 0 0 0 0
11 86 1 6 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
13 90 1 0 0 0 0
15 91 1 0 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
17 95 1 0 0 0 0
18 96 1 1 0 0 0
19 97 1 0 0 0 0
22 98 1 1 0 0 0
23 99 1 0 0 0 0
23100 1 0 0 0 0
24101 1 0 0 0 0
24102 1 0 0 0 0
25103 1 0 0 0 0
25104 1 0 0 0 0
28105 1 0 0 0 0
28106 1 0 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
30109 1 0 0 0 0
33110 1 0 0 0 0
33111 1 0 0 0 0
34112 1 1 0 0 0
37113 1 0 0 0 0
38114 1 0 0 0 0
41115 1 1 0 0 0
42116 1 0 0 0 0
42117 1 0 0 0 0
43118 1 0 0 0 0
43119 1 0 0 0 0
44120 1 0 0 0 0
44121 1 0 0 0 0
47122 1 0 0 0 0
47123 1 0 0 0 0
48124 1 0 0 0 0
48125 1 0 0 0 0
49126 1 0 0 0 0
52127 1 6 0 0 0
53128 1 0 0 0 0
53129 1 0 0 0 0
53130 1 0 0 0 0
54131 1 0 0 0 0
57132 1 1 0 0 0
58133 1 0 0 0 0
58134 1 0 0 0 0
59135 1 0 0 0 0
61136 1 0 0 0 0
61137 1 0 0 0 0
61138 1 0 0 0 0
64139 1 0 0 0 0
64140 1 0 0 0 0
65141 1 0 0 0 0
65142 1 0 0 0 0
66143 1 1 0 0 0
69144 1 0 0 0 0
70145 1 0 0 0 0
73146 1 1 0 0 0
74147 1 0 0 0 0
74148 1 0 0 0 0
74149 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022886
> <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@@]([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])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H75N13O13/c1-26(22-27(2)37(74-6)23-30-12-8-7-9-13-30)16-17-31-28(3)40(65)59-34(45(70)71)18-19-39(64)61(5)36(25-62)44(69)55-29(4)41(66)58-33(15-11-21-54-48(51)52)43(68)60-35(46(72)73)24-38(63)56-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,27-29,31-37,62H,10-11,14-15,18-21,23-25H2,1-6H3,(H,55,69)(H,56,63)(H,57,67)(H,58,66)(H,59,65)(H,60,68)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,26-22+/t27-,28-,29+,31-,32-,33-,34+,35+,36-,37-/m0/s1
> <INCHI_KEY>
JSNLJCSMZZDASS-UPNJEQNISA-N
> <FORMULA>
C48H75N13O13
> <MOLECULAR_WEIGHT>
1042.206
> <EXACT_MASS>
1041.560729527
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
110.0843028587
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5R,8S,11R,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-2-(hydroxymethyl)-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
-0.48
> <JCHEM_LOGP>
-6.543918887064213
> <ALOGPS_LOGS>
-4.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.53332469058301
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9290695536533176
> <JCHEM_PKA_STRONGEST_BASIC>
11.100131436273958
> <JCHEM_POLAR_SURFACE_AREA>
427.7699999999999
> <JCHEM_REFRACTIVITY>
269.2913000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.56e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,8S,11R,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-2-(hydroxymethyl)-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-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 NP0022886 ([D-Asp3,Mser7]MC-RR)
RDKit 3D
149150 0 0 0 0 0 0 0 0999 V2000
8.2995 4.0470 1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9443 2.7009 1.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9524 1.9065 0.9882 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4897 0.9681 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5543 0.0447 1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8633 0.4823 1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8502 -0.4220 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5570 -1.7426 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2552 -2.1945 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2671 -1.2652 1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2523 1.3544 -0.2598 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0759 0.5143 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8450 1.1827 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0289 0.3152 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5552 -0.6694 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5812 0.3269 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6888 -0.4905 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2476 -0.3755 -0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8733 -1.4711 0.6515 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6814 -2.1249 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2904 -2.0157 2.1757 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2335 -2.9272 0.1234 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4964 -3.9723 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2632 -4.9322 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9931 -5.9708 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0861 -6.7556 -1.4702 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5052 -7.2691 -2.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6639 -8.0492 -3.4197 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8483 -7.0649 -2.9997 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2162 -2.2417 -0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2261 -1.3482 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3868 -1.5673 -0.7855 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 -0.1963 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1217 -0.1695 1.7541 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3568 -0.4215 3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7285 -1.3721 3.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 0.3492 3.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1748 -1.1437 1.6723 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5476 -0.9806 1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1128 -1.6613 2.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5103 -0.0862 1.2228 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7364 -0.9735 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3534 -2.1715 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6512 -2.9719 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1624 -3.3837 1.2319 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3779 -3.0915 1.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2623 -2.3498 0.7709 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8502 -3.5116 2.8823 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9833 0.5092 0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6110 1.0566 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2469 0.5009 -2.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5914 2.1317 -1.1893 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4590 2.3958 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0269 3.3743 -1.7252 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 3.7577 -1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2628 4.0598 -2.9992 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6685 3.8818 -0.7670 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2646 4.1498 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2053 4.3877 1.4799 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 5.1032 -1.0727 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6816 6.3002 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5090 5.1669 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9280 5.9536 -1.9435 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6073 4.3648 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2473 4.1377 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3819 2.8722 -0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7995 3.1557 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9915 3.0660 1.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 3.5340 2.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5898 2.5208 -0.9673 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7745 1.3748 -1.7473 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3185 1.5037 -2.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 -0.0158 -1.3344 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5101 -0.8798 -2.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2386 4.2181 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5161 4.6404 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4126 4.4111 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7371 2.6076 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9594 1.6111 2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7051 0.4167 2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1344 1.5195 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8798 -0.0615 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3595 -2.4263 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0422 -3.2188 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2535 -1.6792 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2592 2.3596 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1439 0.9071 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1590 0.7146 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0243 -0.5634 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3704 1.9048 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1298 -0.2614 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9459 -1.5972 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6418 -1.0680 -2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 1.1042 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 -1.2751 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 0.5663 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7554 -1.8548 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8508 -3.6015 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2886 -4.5703 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 -3.5162 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0469 -4.3296 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6113 -5.4365 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7044 -5.4909 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5446 -6.6863 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 -8.0499 -4.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1231 -8.6381 -3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4880 -7.8878 -3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1767 -6.1123 -3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1453 -2.4896 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1279 -0.0396 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3811 0.7039 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5007 0.8700 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 0.9796 2.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8727 -2.1208 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7673 0.6865 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5104 -0.4434 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1355 -1.3104 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9454 -1.8890 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6577 -2.8482 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4900 -3.8521 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4143 -2.3159 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9332 -2.8281 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3000 -1.3074 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8597 -4.5232 3.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1857 -2.8091 3.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9032 0.5364 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3382 1.7818 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9708 2.4258 0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3540 1.7404 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9022 3.4371 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7691 4.0556 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0132 3.0069 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7396 3.1698 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0255 4.9254 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4915 4.9681 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4488 6.7411 -2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4571 7.1147 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7691 6.1312 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1295 3.4149 -0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4617 4.8861 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2639 4.0421 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4521 4.9694 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3540 2.0433 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0229 4.2494 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 3.2209 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3211 0.0278 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7620 -0.2297 -3.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3416 -1.6142 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5520 -1.3645 -2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 3
27 28 1 0
27 29 1 0
22 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
34 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 3
46 47 1 0
46 48 1 0
41 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
57 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 1 0
67 68 2 0
67 69 1 0
66 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
10 5 1 0
73 18 1 0
1 75 1 0
1 76 1 0
1 77 1 0
3 78 1 6
4 79 1 0
4 80 1 0
6 81 1 0
7 82 1 0
8 83 1 0
9 84 1 0
10 85 1 0
11 86 1 6
12 87 1 0
12 88 1 0
12 89 1 0
13 90 1 0
15 91 1 0
15 92 1 0
15 93 1 0
16 94 1 0
17 95 1 0
18 96 1 1
19 97 1 0
22 98 1 1
23 99 1 0
23100 1 0
24101 1 0
24102 1 0
25103 1 0
25104 1 0
28105 1 0
28106 1 0
29107 1 0
29108 1 0
30109 1 0
33110 1 0
33111 1 0
34112 1 1
37113 1 0
38114 1 0
41115 1 1
42116 1 0
42117 1 0
43118 1 0
43119 1 0
44120 1 0
44121 1 0
47122 1 0
47123 1 0
48124 1 0
48125 1 0
49126 1 0
52127 1 6
53128 1 0
53129 1 0
53130 1 0
54131 1 0
57132 1 1
58133 1 0
58134 1 0
59135 1 0
61136 1 0
61137 1 0
61138 1 0
64139 1 0
64140 1 0
65141 1 0
65142 1 0
66143 1 1
69144 1 0
70145 1 0
73146 1 1
74147 1 0
74148 1 0
74149 1 0
M END
PDB for NP0022886 ([D-Asp3,Mser7]MC-RR)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 8.300 4.047 1.596 0.00 0.00 C+0 HETATM 2 O UNK 0 7.944 2.701 1.611 0.00 0.00 O+0 HETATM 3 C UNK 0 8.952 1.907 0.988 0.00 0.00 C+0 HETATM 4 C UNK 0 9.490 0.968 1.970 0.00 0.00 C+0 HETATM 5 C UNK 0 10.554 0.045 1.580 0.00 0.00 C+0 HETATM 6 C UNK 0 11.863 0.482 1.555 0.00 0.00 C+0 HETATM 7 C UNK 0 12.850 -0.422 1.235 0.00 0.00 C+0 HETATM 8 C UNK 0 12.557 -1.743 0.942 0.00 0.00 C+0 HETATM 9 C UNK 0 11.255 -2.195 0.963 0.00 0.00 C+0 HETATM 10 C UNK 0 10.267 -1.265 1.289 0.00 0.00 C+0 HETATM 11 C UNK 0 8.252 1.354 -0.260 0.00 0.00 C+0 HETATM 12 C UNK 0 9.076 0.514 -1.117 0.00 0.00 C+0 HETATM 13 C UNK 0 6.845 1.183 -0.050 0.00 0.00 C+0 HETATM 14 C UNK 0 6.029 0.315 -0.559 0.00 0.00 C+0 HETATM 15 C UNK 0 6.555 -0.669 -1.502 0.00 0.00 C+0 HETATM 16 C UNK 0 4.581 0.327 -0.193 0.00 0.00 C+0 HETATM 17 C UNK 0 3.689 -0.491 -0.631 0.00 0.00 C+0 HETATM 18 C UNK 0 2.248 -0.376 -0.187 0.00 0.00 C+0 HETATM 19 N UNK 0 1.873 -1.471 0.652 0.00 0.00 N+0 HETATM 20 C UNK 0 0.681 -2.125 0.940 0.00 0.00 C+0 HETATM 21 O UNK 0 0.290 -2.016 2.176 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.234 -2.927 0.123 0.00 0.00 C+0 HETATM 23 C UNK 0 0.496 -3.972 -0.713 0.00 0.00 C+0 HETATM 24 C UNK 0 1.263 -4.932 0.183 0.00 0.00 C+0 HETATM 25 C UNK 0 1.993 -5.971 -0.659 0.00 0.00 C+0 HETATM 26 N UNK 0 1.086 -6.756 -1.470 0.00 0.00 N+0 HETATM 27 C UNK 0 1.505 -7.269 -2.579 0.00 0.00 C+0 HETATM 28 N UNK 0 0.664 -8.049 -3.420 0.00 0.00 N+0 HETATM 29 N UNK 0 2.848 -7.065 -3.000 0.00 0.00 N+0 HETATM 30 N UNK 0 -1.216 -2.242 -0.654 0.00 0.00 N+0 HETATM 31 C UNK 0 -2.226 -1.348 -0.273 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.387 -1.567 -0.786 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.133 -0.196 0.630 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.122 -0.170 1.754 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.357 -0.422 3.032 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.728 -1.372 3.757 0.00 0.00 O+0 HETATM 37 O UNK 0 -1.278 0.349 3.422 0.00 0.00 O+0 HETATM 38 N UNK 0 -4.175 -1.144 1.672 0.00 0.00 N+0 HETATM 39 C UNK 0 -5.548 -0.981 1.926 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.113 -1.661 2.874 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.510 -0.086 1.223 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.736 -0.974 0.971 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.353 -2.172 0.121 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.651 -2.972 -0.058 0.00 0.00 C+0 HETATM 45 N UNK 0 -9.162 -3.384 1.232 0.00 0.00 N+0 HETATM 46 C UNK 0 -10.378 -3.091 1.612 0.00 0.00 C+0 HETATM 47 N UNK 0 -11.262 -2.350 0.771 0.00 0.00 N+0 HETATM 48 N UNK 0 -10.850 -3.512 2.882 0.00 0.00 N+0 HETATM 49 N UNK 0 -5.983 0.509 0.043 0.00 0.00 N+0 HETATM 50 C UNK 0 -6.611 1.057 -1.069 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.247 0.501 -2.196 0.00 0.00 O+0 HETATM 52 C UNK 0 -7.591 2.132 -1.189 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.459 2.396 0.007 0.00 0.00 C+0 HETATM 54 N UNK 0 -7.027 3.374 -1.725 0.00 0.00 N+0 HETATM 55 C UNK 0 -5.701 3.758 -1.827 0.00 0.00 C+0 HETATM 56 O UNK 0 -5.263 4.060 -2.999 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.668 3.882 -0.767 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.265 4.150 0.598 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.205 4.388 1.480 0.00 0.00 O+0 HETATM 60 N UNK 0 -3.914 5.103 -1.073 0.00 0.00 N+0 HETATM 61 C UNK 0 -4.682 6.300 -1.339 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.509 5.167 -1.118 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.928 5.954 -1.944 0.00 0.00 O+0 HETATM 64 C UNK 0 -1.607 4.365 -0.254 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.247 4.138 -0.857 0.00 0.00 C+0 HETATM 66 C UNK 0 0.382 2.872 -0.255 0.00 0.00 C+0 HETATM 67 C UNK 0 0.800 3.156 1.164 0.00 0.00 C+0 HETATM 68 O UNK 0 1.992 3.066 1.551 0.00 0.00 O+0 HETATM 69 O UNK 0 -0.144 3.534 2.109 0.00 0.00 O+0 HETATM 70 N UNK 0 1.590 2.521 -0.967 0.00 0.00 N+0 HETATM 71 C UNK 0 1.775 1.375 -1.747 0.00 0.00 C+0 HETATM 72 O UNK 0 2.318 1.504 -2.869 0.00 0.00 O+0 HETATM 73 C UNK 0 1.365 -0.016 -1.334 0.00 0.00 C+0 HETATM 74 C UNK 0 1.510 -0.880 -2.551 0.00 0.00 C+0 HETATM 75 H UNK 0 9.239 4.218 2.130 0.00 0.00 H+0 HETATM 76 H UNK 0 7.516 4.640 2.064 0.00 0.00 H+0 HETATM 77 H UNK 0 8.413 4.411 0.544 0.00 0.00 H+0 HETATM 78 H UNK 0 9.737 2.608 0.669 0.00 0.00 H+0 HETATM 79 H UNK 0 9.959 1.611 2.789 0.00 0.00 H+0 HETATM 80 H UNK 0 8.705 0.417 2.560 0.00 0.00 H+0 HETATM 81 H UNK 0 12.134 1.520 1.781 0.00 0.00 H+0 HETATM 82 H UNK 0 13.880 -0.062 1.219 0.00 0.00 H+0 HETATM 83 H UNK 0 13.360 -2.426 0.694 0.00 0.00 H+0 HETATM 84 H UNK 0 11.042 -3.219 0.735 0.00 0.00 H+0 HETATM 85 H UNK 0 9.254 -1.679 1.290 0.00 0.00 H+0 HETATM 86 H UNK 0 8.259 2.360 -0.878 0.00 0.00 H+0 HETATM 87 H UNK 0 9.144 0.907 -2.166 0.00 0.00 H+0 HETATM 88 H UNK 0 10.159 0.715 -0.776 0.00 0.00 H+0 HETATM 89 H UNK 0 9.024 -0.563 -1.068 0.00 0.00 H+0 HETATM 90 H UNK 0 6.370 1.905 0.661 0.00 0.00 H+0 HETATM 91 H UNK 0 7.130 -0.261 -2.358 0.00 0.00 H+0 HETATM 92 H UNK 0 6.946 -1.597 -1.058 0.00 0.00 H+0 HETATM 93 H UNK 0 5.642 -1.068 -2.070 0.00 0.00 H+0 HETATM 94 H UNK 0 4.282 1.104 0.506 0.00 0.00 H+0 HETATM 95 H UNK 0 3.928 -1.275 -1.308 0.00 0.00 H+0 HETATM 96 H UNK 0 2.243 0.566 0.459 0.00 0.00 H+0 HETATM 97 H UNK 0 2.755 -1.855 1.191 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.851 -3.602 0.825 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.289 -4.570 -1.217 0.00 0.00 H+0 HETATM 100 H UNK 0 1.121 -3.516 -1.473 0.00 0.00 H+0 HETATM 101 H UNK 0 2.047 -4.330 0.690 0.00 0.00 H+0 HETATM 102 H UNK 0 0.611 -5.436 0.898 0.00 0.00 H+0 HETATM 103 H UNK 0 2.704 -5.491 -1.360 0.00 0.00 H+0 HETATM 104 H UNK 0 2.545 -6.686 -0.021 0.00 0.00 H+0 HETATM 105 H UNK 0 0.823 -8.050 -4.460 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.123 -8.638 -3.072 0.00 0.00 H+0 HETATM 107 H UNK 0 3.488 -7.888 -3.025 0.00 0.00 H+0 HETATM 108 H UNK 0 3.177 -6.112 -3.274 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.145 -2.490 -1.713 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.128 -0.040 1.042 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.381 0.704 -0.039 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.501 0.870 1.857 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.862 0.980 2.779 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.873 -2.121 1.400 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.767 0.687 2.005 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.510 -0.443 0.389 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.136 -1.310 1.925 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.945 -1.889 -0.854 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.658 -2.848 0.647 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.490 -3.852 -0.710 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.414 -2.316 -0.523 0.00 0.00 H+0 HETATM 122 H UNK 0 -11.933 -2.828 0.108 0.00 0.00 H+0 HETATM 123 H UNK 0 -11.300 -1.307 0.759 0.00 0.00 H+0 HETATM 124 H UNK 0 -10.860 -4.523 3.130 0.00 0.00 H+0 HETATM 125 H UNK 0 -11.186 -2.809 3.565 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.903 0.536 0.007 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.338 1.782 -1.984 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.971 2.426 0.971 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.354 1.740 -0.032 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.902 3.437 -0.118 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.769 4.056 -2.083 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.013 3.007 -0.697 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.740 3.170 0.898 0.00 0.00 H+0 HETATM 134 H UNK 0 -6.026 4.925 0.620 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.492 4.968 2.234 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.449 6.741 -2.330 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.457 7.115 -0.590 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.769 6.131 -1.286 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.130 3.415 -0.015 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.462 4.886 0.730 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.264 4.042 -1.961 0.00 0.00 H+0 HETATM 142 H UNK 0 0.452 4.969 -0.628 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.354 2.043 -0.303 0.00 0.00 H+0 HETATM 144 H UNK 0 0.023 4.249 2.805 0.00 0.00 H+0 HETATM 145 H UNK 0 2.386 3.221 -0.864 0.00 0.00 H+0 HETATM 146 H UNK 0 0.321 0.028 -0.954 0.00 0.00 H+0 HETATM 147 H UNK 0 1.762 -0.230 -3.421 0.00 0.00 H+0 HETATM 148 H UNK 0 2.342 -1.614 -2.490 0.00 0.00 H+0 HETATM 149 H UNK 0 0.552 -1.365 -2.837 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 CONECT 3 2 4 11 78 CONECT 4 3 5 79 80 CONECT 5 4 6 10 CONECT 6 5 7 81 CONECT 7 6 8 82 CONECT 8 7 9 83 CONECT 9 8 10 84 CONECT 10 9 5 85 CONECT 11 3 12 13 86 CONECT 12 11 87 88 89 CONECT 13 11 14 90 CONECT 14 13 15 16 CONECT 15 14 91 92 93 CONECT 16 14 17 94 CONECT 17 16 18 95 CONECT 18 17 19 73 96 CONECT 19 18 20 97 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 30 98 CONECT 23 22 24 99 100 CONECT 24 23 25 101 102 CONECT 25 24 26 103 104 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 105 106 CONECT 29 27 107 108 CONECT 30 22 31 109 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 110 111 CONECT 34 33 35 38 112 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 113 CONECT 38 34 39 114 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 49 115 CONECT 42 41 43 116 117 CONECT 43 42 44 118 119 CONECT 44 43 45 120 121 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 122 123 CONECT 48 46 124 125 CONECT 49 41 50 126 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 54 127 CONECT 53 52 128 129 130 CONECT 54 52 55 131 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 60 132 CONECT 58 57 59 133 134 CONECT 59 58 135 CONECT 60 57 61 62 CONECT 61 60 136 137 138 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 139 140 CONECT 65 64 66 141 142 CONECT 66 65 67 70 143 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 144 CONECT 70 66 71 145 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 18 146 CONECT 74 73 147 148 149 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 3 CONECT 79 4 CONECT 80 4 CONECT 81 6 CONECT 82 7 CONECT 83 8 CONECT 84 9 CONECT 85 10 CONECT 86 11 CONECT 87 12 CONECT 88 12 CONECT 89 12 CONECT 90 13 CONECT 91 15 CONECT 92 15 CONECT 93 15 CONECT 94 16 CONECT 95 17 CONECT 96 18 CONECT 97 19 CONECT 98 22 CONECT 99 23 CONECT 100 23 CONECT 101 24 CONECT 102 24 CONECT 103 25 CONECT 104 25 CONECT 105 28 CONECT 106 28 CONECT 107 29 CONECT 108 29 CONECT 109 30 CONECT 110 33 CONECT 111 33 CONECT 112 34 CONECT 113 37 CONECT 114 38 CONECT 115 41 CONECT 116 42 CONECT 117 42 CONECT 118 43 CONECT 119 43 CONECT 120 44 CONECT 121 44 CONECT 122 47 CONECT 123 47 CONECT 124 48 CONECT 125 48 CONECT 126 49 CONECT 127 52 CONECT 128 53 CONECT 129 53 CONECT 130 53 CONECT 131 54 CONECT 132 57 CONECT 133 58 CONECT 134 58 CONECT 135 59 CONECT 136 61 CONECT 137 61 CONECT 138 61 CONECT 139 64 CONECT 140 64 CONECT 141 65 CONECT 142 65 CONECT 143 66 CONECT 144 69 CONECT 145 70 CONECT 146 73 CONECT 147 74 CONECT 148 74 CONECT 149 74 MASTER 0 0 0 0 0 0 0 0 149 0 300 0 END SMILES for NP0022886 ([D-Asp3,Mser7]MC-RR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([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])O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H] INCHI for NP0022886 ([D-Asp3,Mser7]MC-RR)InChI=1S/C48H75N13O13/c1-26(22-27(2)37(74-6)23-30-12-8-7-9-13-30)16-17-31-28(3)40(65)59-34(45(70)71)18-19-39(64)61(5)36(25-62)44(69)55-29(4)41(66)58-33(15-11-21-54-48(51)52)43(68)60-35(46(72)73)24-38(63)56-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,27-29,31-37,62H,10-11,14-15,18-21,23-25H2,1-6H3,(H,55,69)(H,56,63)(H,57,67)(H,58,66)(H,59,65)(H,60,68)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,26-22+/t27-,28-,29+,31-,32-,33-,34+,35+,36-,37-/m0/s1 3D Structure for NP0022886 ([D-Asp3,Mser7]MC-RR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C48H75N13O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1042.2060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1041.56073 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,5R,8S,11R,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-2-(hydroxymethyl)-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,5R,8S,11R,15S,18S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-2-(hydroxymethyl)-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-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](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H75N13O13/c1-26(22-27(2)37(74-6)23-30-12-8-7-9-13-30)16-17-31-28(3)40(65)59-34(45(70)71)18-19-39(64)61(5)36(25-62)44(69)55-29(4)41(66)58-33(15-11-21-54-48(51)52)43(68)60-35(46(72)73)24-38(63)56-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,27-29,31-37,62H,10-11,14-15,18-21,23-25H2,1-6H3,(H,55,69)(H,56,63)(H,57,67)(H,58,66)(H,59,65)(H,60,68)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,26-22+/t27-,28-,29+,31-,32-,33-,34+,35+,36-,37-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JSNLJCSMZZDASS-UPNJEQNISA-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 | NPA028661 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684696 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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