Showing NP-Card for [D-Asp3]MC-RHar (NP0020999)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:18:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:35:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020999 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Asp3]MC-RHar | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Asp3]MC-RHar is found in Cyanobacterium. Based on a literature review very few articles have been published on [D-Asp3]MC-RHar. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020999 ([D-Asp3]MC-RHar)
Mrv1652307042107563D
149150 0 0 0 0 999 V2000
-5.6914 -4.5676 -4.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8421 -3.8666 -3.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8123 -2.3967 -3.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9175 -1.9772 -4.9154 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6808 -1.4897 -2.6324 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4438 -1.4357 -1.4246 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0075 -2.8053 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6211 -0.5543 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9464 -0.3175 -2.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4017 0.0348 -0.5852 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9612 0.8374 0.5246 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1194 1.0672 1.4791 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6955 -0.1884 2.0309 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8385 0.1822 2.9610 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4715 -0.9710 3.5384 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1706 -1.3337 4.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8286 -2.4831 5.2585 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2305 -0.6498 5.5426 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7467 0.3992 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7382 -0.6220 1.9563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 1.0853 1.0549 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3917 2.4473 0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8297 3.4190 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2195 2.9833 2.7179 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 4.7818 1.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9065 2.7213 0.3002 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1752 2.8384 1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7180 2.2307 2.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9777 3.5487 1.7383 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2054 3.4398 0.8439 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0332 4.6331 1.1491 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2842 4.8985 0.4367 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3220 5.2550 -0.9802 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7968 4.3702 -2.0324 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0645 5.0681 -3.3361 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 5.9924 -3.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1665 6.3817 -2.9817 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5409 6.6563 -4.9625 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 2.1824 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 2.2413 2.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1724 1.0220 0.6523 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0809 0.7984 -0.4543 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0828 -0.2476 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3104 0.1105 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 -0.7714 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1445 -2.2205 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5440 -0.2831 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6331 -1.2219 1.4984 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0412 -0.7348 2.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7366 -1.0752 0.5043 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9484 -1.9085 0.6663 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7297 -1.7775 1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6086 -2.5796 3.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3903 -2.3957 4.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3308 -1.3908 4.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4661 -0.5809 3.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6847 -0.7720 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0974 0.2782 0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8702 0.7705 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3092 0.3207 -1.6755 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1036 0.1119 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9874 -0.7608 -2.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 -0.6915 -2.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 -1.7939 -3.1942 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 -2.9588 -2.9466 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2791 -3.8653 -1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 -3.6252 -1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6274 -5.0327 -1.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7436 -2.6908 -2.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6141 -3.8041 -3.3295 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6599 -4.2085 -2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 -4.2264 -1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9819 -4.5721 -2.6615 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5648 -5.7612 -2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7205 -5.6312 -4.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2797 -3.4099 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7384 1.8879 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8765 1.6622 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7270 1.7426 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9859 -0.8713 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1677 -0.7448 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4330 0.8227 3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5605 0.8164 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7256 -3.4413 4.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4852 -2.4128 6.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2008 -0.6403 5.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4870 -0.1198 6.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 0.5313 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9089 2.5865 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0657 5.3241 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7994 3.5890 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 1.7974 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8933 4.1968 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1343 3.3510 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1599 4.6677 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 5.5499 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 4.0562 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7980 5.7570 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8973 6.2975 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 5.4113 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2918 3.4069 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 4.2924 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1076 7.3338 -2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5917 5.6733 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 6.7789 -5.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7514 7.0294 -5.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6794 0.0924 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6776 1.7037 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7765 -1.2728 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5643 1.1895 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2956 -2.6068 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1418 -2.5746 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8581 -2.8094 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7948 0.7640 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2726 -2.2511 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2607 -0.0014 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0172 -0.2351 2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0716 -1.5747 3.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3520 -1.3143 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6781 -3.0038 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5911 -1.7206 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8612 -3.3777 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2703 -3.0446 4.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9162 -1.2875 5.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2081 0.2159 3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8117 -0.1208 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1698 1.8530 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5756 0.1987 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8294 0.6267 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 1.2433 -2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 -0.7465 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3381 1.0014 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8148 0.2478 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8461 -1.7312 -4.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7450 -3.6499 -3.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1271 -5.8862 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9271 -2.6905 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
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45 46 1 0 0 0 0
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52 53 2 0 0 0 0
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50 58 1 0 0 0 0
58 59 1 0 0 0 0
42 60 1 0 0 0 0
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60 62 1 0 0 0 0
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71 72 2 0 0 0 0
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73 74 1 0 0 0 0
73 2 1 0 0 0 0
57 52 1 0 0 0 0
1 75 1 0 0 0 0
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10 82 1 0 0 0 0
11 83 1 6 0 0 0
12 84 1 0 0 0 0
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14 88 1 0 0 0 0
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30100 1 6 0 0 0
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M END
3D MOL for NP0020999 ([D-Asp3]MC-RHar)
RDKit 3D
149150 0 0 0 0 0 0 0 0999 V2000
-5.6914 -4.5676 -4.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8421 -3.8666 -3.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8123 -2.3967 -3.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9175 -1.9772 -4.9154 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6808 -1.4897 -2.6324 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4438 -1.4357 -1.4246 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0075 -2.8053 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6211 -0.5543 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9464 -0.3175 -2.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4017 0.0348 -0.5852 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9612 0.8374 0.5246 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1194 1.0672 1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6955 -0.1884 2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8385 0.1822 2.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4715 -0.9710 3.5384 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1706 -1.3337 4.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8286 -2.4831 5.2585 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2305 -0.6498 5.5426 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7467 0.3992 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7382 -0.6220 1.9563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 1.0853 1.0549 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3917 2.4473 0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8297 3.4190 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2195 2.9833 2.7179 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 4.7818 1.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9065 2.7213 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1752 2.8384 1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7180 2.2307 2.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9777 3.5487 1.7383 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2054 3.4398 0.8439 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0332 4.6331 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2842 4.8985 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3220 5.2550 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 4.3702 -2.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 5.0681 -3.3361 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 5.9924 -3.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1665 6.3817 -2.9817 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5409 6.6563 -4.9625 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 2.1824 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 2.2413 2.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1724 1.0220 0.6523 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0809 0.7984 -0.4543 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0828 -0.2476 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3104 0.1105 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 -0.7714 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1445 -2.2205 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5440 -0.2831 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6331 -1.2219 1.4984 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0412 -0.7348 2.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7366 -1.0752 0.5043 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9484 -1.9085 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7297 -1.7775 1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6086 -2.5796 3.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3903 -2.3957 4.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3308 -1.3908 4.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4661 -0.5809 3.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6847 -0.7720 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0974 0.2782 0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8702 0.7705 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3092 0.3207 -1.6755 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1036 0.1119 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9874 -0.7608 -2.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 -0.6915 -2.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 -1.7939 -3.1942 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 -2.9588 -2.9466 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2791 -3.8653 -1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 -3.6252 -1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7436 -2.6908 -2.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3475 -4.0347 -5.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9183 -0.7546 -2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5001 -3.2310 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4330 0.8227 3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5605 0.8164 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7256 -3.4413 4.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4852 -2.4128 6.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4870 -0.1198 6.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 0.5313 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9089 2.5865 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1343 3.3510 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1599 4.6677 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 5.5499 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 4.0562 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7980 5.7570 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8973 6.2975 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 5.4113 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2918 3.4069 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 4.2924 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1076 7.3338 -2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5917 5.6733 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 6.7789 -5.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7514 7.0294 -5.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6794 0.0924 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6776 1.7037 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7765 -1.2728 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5643 1.1895 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2956 -2.6068 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1418 -2.5746 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8581 -2.8094 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7948 0.7640 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2726 -2.2511 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2607 -0.0014 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0172 -0.2351 2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0716 -1.5747 3.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3520 -1.3143 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6781 -3.0038 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5911 -1.7206 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8612 -3.3777 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2703 -3.0446 4.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9162 -1.2875 5.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2081 0.2159 3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8117 -0.1208 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1698 1.8530 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5756 0.1987 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8294 0.6267 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 1.2433 -2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 -0.7465 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8461 -1.7312 -4.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9717 -6.0504 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5858 -5.6229 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 3
16 17 1 0
16 18 1 0
11 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 1 0
35 36 2 3
36 37 1 0
36 38 1 0
30 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
50 58 1 0
58 59 1 0
42 60 1 0
60 61 1 0
60 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
65 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
73 2 1 0
57 52 1 0
1 75 1 0
1 76 1 0
5 77 1 0
6 78 1 1
7 79 1 0
7 80 1 0
7 81 1 0
10 82 1 0
11 83 1 6
12 84 1 0
12 85 1 0
13 86 1 0
13 87 1 0
14 88 1 0
14 89 1 0
17 90 1 0
17 91 1 0
18 92 1 0
18 93 1 0
21 94 1 0
22 95 1 6
25 96 1 0
26 97 1 0
26 98 1 0
29 99 1 0
30100 1 6
31101 1 0
31102 1 0
32103 1 0
32104 1 0
33105 1 0
33106 1 0
34107 1 0
34108 1 0
37109 1 0
37110 1 0
38111 1 0
38112 1 0
41113 1 0
42114 1 6
43115 1 0
44116 1 0
46117 1 0
46118 1 0
46119 1 0
47120 1 0
48121 1 1
49122 1 0
49123 1 0
49124 1 0
50125 1 6
51126 1 0
51127 1 0
53128 1 0
54129 1 0
55130 1 0
56131 1 0
57132 1 0
59133 1 0
59134 1 0
59135 1 0
60136 1 6
61137 1 0
61138 1 0
61139 1 0
64140 1 0
65141 1 6
68142 1 0
69143 1 0
69144 1 0
70145 1 0
70146 1 0
74147 1 0
74148 1 0
74149 1 0
M END
3D SDF for NP0020999 ([D-Asp3]MC-RHar)
Mrv1652307042107563D
149150 0 0 0 0 999 V2000
-5.6914 -4.5676 -4.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8421 -3.8666 -3.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8123 -2.3967 -3.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9175 -1.9772 -4.9154 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6808 -1.4897 -2.6324 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4438 -1.4357 -1.4246 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0075 -2.8053 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6211 -0.5543 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9464 -0.3175 -2.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4017 0.0348 -0.5852 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9612 0.8374 0.5246 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1194 1.0672 1.4791 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6955 -0.1884 2.0309 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8385 0.1822 2.9610 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4715 -0.9710 3.5384 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1706 -1.3337 4.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8286 -2.4831 5.2585 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2305 -0.6498 5.5426 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7467 0.3992 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7382 -0.6220 1.9563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 1.0853 1.0549 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3917 2.4473 0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8297 3.4190 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2195 2.9833 2.7179 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8362 4.7818 1.4046 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9065 2.7213 0.3002 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1752 2.8384 1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7180 2.2307 2.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9777 3.5487 1.7383 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2054 3.4398 0.8439 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0332 4.6331 1.1491 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2842 4.8985 0.4367 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3220 5.2550 -0.9802 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7968 4.3702 -2.0324 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0645 5.0681 -3.3361 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 5.9924 -3.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1665 6.3817 -2.9817 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5409 6.6563 -4.9625 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 2.1824 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 2.2413 2.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1724 1.0220 0.6523 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0809 0.7984 -0.4543 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0828 -0.2476 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3104 0.1105 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 -0.7714 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1445 -2.2205 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5440 -0.2831 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6331 -1.2219 1.4984 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0412 -0.7348 2.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7366 -1.0752 0.5043 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9484 -1.9085 0.6663 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7297 -1.7775 1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6086 -2.5796 3.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3903 -2.3957 4.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3308 -1.3908 4.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4661 -0.5809 3.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6847 -0.7720 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0974 0.2782 0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8702 0.7705 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3092 0.3207 -1.6755 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1036 0.1119 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9874 -0.7608 -2.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 -0.6915 -2.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 -1.7939 -3.1942 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 -2.9588 -2.9466 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2791 -3.8653 -1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 -3.6252 -1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6274 -5.0327 -1.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7436 -2.6908 -2.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6141 -3.8041 -3.3295 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6599 -4.2085 -2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 -4.2264 -1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9819 -4.5721 -2.6615 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5648 -5.7612 -2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7205 -5.6312 -4.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3475 -4.0347 -5.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9183 -0.7546 -2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8165 -1.1379 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8372 -2.5558 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2797 -3.4099 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5001 -3.2310 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4604 -0.1254 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7384 1.8879 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8765 1.6622 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7270 1.7426 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9859 -0.8713 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1677 -0.7448 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4330 0.8227 3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5605 0.8164 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7256 -3.4413 4.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4852 -2.4128 6.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2008 -0.6403 5.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4870 -0.1198 6.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 0.5313 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9089 2.5865 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0657 5.3241 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7994 3.5890 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 1.7974 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8933 4.1968 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1343 3.3510 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1599 4.6677 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 5.5499 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 4.0562 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7980 5.7570 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8973 6.2975 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 5.4113 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2918 3.4069 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 4.2924 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1076 7.3338 -2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5917 5.6733 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 6.7789 -5.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7514 7.0294 -5.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6794 0.0924 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6776 1.7037 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7765 -1.2728 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5643 1.1895 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2956 -2.6068 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1418 -2.5746 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8581 -2.8094 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7948 0.7640 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2726 -2.2511 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2607 -0.0014 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0172 -0.2351 2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0716 -1.5747 3.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3520 -1.3143 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6781 -3.0038 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5911 -1.7206 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8612 -3.3777 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2703 -3.0446 4.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9162 -1.2875 5.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2081 0.2159 3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8117 -0.1208 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1698 1.8530 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5756 0.1987 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8294 0.6267 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 1.2433 -2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 -0.7465 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3381 1.0014 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
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12 13 1 0 0 0 0
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15 16 2 3 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
11 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
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22 23 1 0 0 0 0
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23 25 1 0 0 0 0
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27 29 1 0 0 0 0
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34 35 1 0 0 0 0
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36 37 1 0 0 0 0
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30 39 1 0 0 0 0
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71 73 1 0 0 0 0
73 74 1 0 0 0 0
73 2 1 0 0 0 0
57 52 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
5 77 1 0 0 0 0
6 78 1 1 0 0 0
7 79 1 0 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
10 82 1 0 0 0 0
11 83 1 6 0 0 0
12 84 1 0 0 0 0
12 85 1 0 0 0 0
13 86 1 0 0 0 0
13 87 1 0 0 0 0
14 88 1 0 0 0 0
14 89 1 0 0 0 0
17 90 1 0 0 0 0
17 91 1 0 0 0 0
18 92 1 0 0 0 0
18 93 1 0 0 0 0
21 94 1 0 0 0 0
22 95 1 6 0 0 0
25 96 1 0 0 0 0
26 97 1 0 0 0 0
26 98 1 0 0 0 0
29 99 1 0 0 0 0
30100 1 6 0 0 0
31101 1 0 0 0 0
31102 1 0 0 0 0
32103 1 0 0 0 0
32104 1 0 0 0 0
33105 1 0 0 0 0
33106 1 0 0 0 0
34107 1 0 0 0 0
34108 1 0 0 0 0
37109 1 0 0 0 0
37110 1 0 0 0 0
38111 1 0 0 0 0
38112 1 0 0 0 0
41113 1 0 0 0 0
42114 1 6 0 0 0
43115 1 0 0 0 0
44116 1 0 0 0 0
46117 1 0 0 0 0
46118 1 0 0 0 0
46119 1 0 0 0 0
47120 1 0 0 0 0
48121 1 1 0 0 0
49122 1 0 0 0 0
49123 1 0 0 0 0
49124 1 0 0 0 0
50125 1 6 0 0 0
51126 1 0 0 0 0
51127 1 0 0 0 0
53128 1 0 0 0 0
54129 1 0 0 0 0
55130 1 0 0 0 0
56131 1 0 0 0 0
57132 1 0 0 0 0
59133 1 0 0 0 0
59134 1 0 0 0 0
59135 1 0 0 0 0
60136 1 6 0 0 0
61137 1 0 0 0 0
61138 1 0 0 0 0
61139 1 0 0 0 0
64140 1 0 0 0 0
65141 1 6 0 0 0
68142 1 0 0 0 0
69143 1 0 0 0 0
69144 1 0 0 0 0
70145 1 0 0 0 0
70146 1 0 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>
NP0020999
> <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])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C49H75N13O12/c1-27(24-28(2)38(74-7)25-32-14-9-8-10-15-32)18-19-33-29(3)41(65)60-36(46(70)71)20-21-40(64)62(6)31(5)43(67)56-30(4)42(66)59-35(17-13-23-55-49(52)53)45(69)61-37(47(72)73)26-39(63)57-34(44(68)58-33)16-11-12-22-54-48(50)51/h8-10,14-15,18-19,24,28-30,33-38H,5,11-13,16-17,20-23,25-26H2,1-4,6-7H3,(H,56,67)(H,57,63)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,27-24+/t28-,29-,30+,33-,34-,35-,36+,37+,38-/m0/s1
> <INCHI_KEY>
PNAKPAPXVBSBCP-ZFXYJWGJSA-N
> <FORMULA>
C49H75N13O12
> <MOLECULAR_WEIGHT>
1038.218
> <EXACT_MASS>
1037.565814907
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
110.92210374690643
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{4-[(diaminomethylidene)amino]butyl}-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
0.25
> <JCHEM_LOGP>
-5.096583165139341
> <ALOGPS_LOGS>
-5.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.5621135361690195
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9587553857044666
> <JCHEM_PKA_STRONGEST_BASIC>
11.483067880222166
> <JCHEM_POLAR_SURFACE_AREA>
407.5399999999999
> <JCHEM_REFRACTIVITY>
272.7676000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.20e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{4-[(diaminomethylidene)amino]butyl}-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020999 ([D-Asp3]MC-RHar)
RDKit 3D
149150 0 0 0 0 0 0 0 0999 V2000
-5.6914 -4.5676 -4.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8421 -3.8666 -3.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8123 -2.3967 -3.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9175 -1.9772 -4.9154 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6808 -1.4897 -2.6324 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4438 -1.4357 -1.4246 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0075 -2.8053 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6211 -0.5543 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9464 -0.3175 -2.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4017 0.0348 -0.5852 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9612 0.8374 0.5246 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1194 1.0672 1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6955 -0.1884 2.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8385 0.1822 2.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4715 -0.9710 3.5384 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1706 -1.3337 4.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8286 -2.4831 5.2585 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2305 -0.6498 5.5426 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7467 0.3992 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7382 -0.6220 1.9563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4899 1.0853 1.0549 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3917 2.4473 0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8297 3.4190 1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2195 2.9833 2.7179 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9065 2.7213 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1752 2.8384 1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7180 2.2307 2.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9777 3.5487 1.7383 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2054 3.4398 0.8439 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0332 4.6331 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2842 4.8985 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3220 5.2550 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 4.3702 -2.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 5.0681 -3.3361 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 5.9924 -3.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1665 6.3817 -2.9817 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5409 6.6563 -4.9625 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 2.1824 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1906 2.2413 2.5965 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1724 1.0220 0.6523 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0809 0.7984 -0.4543 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0828 -0.2476 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3104 0.1105 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3633 -0.7714 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1445 -2.2205 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5440 -0.2831 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6331 -1.2219 1.4984 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0412 -0.7348 2.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7366 -1.0752 0.5043 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9484 -1.9085 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7297 -1.7775 1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6086 -2.5796 3.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3903 -2.3957 4.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3308 -1.3908 4.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4661 -0.5809 3.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6847 -0.7720 1.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0974 0.2782 0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8702 0.7705 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3092 0.3207 -1.6755 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1036 0.1119 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9874 -0.7608 -2.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 -0.6915 -2.2316 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5331 -1.7939 -3.1942 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 -2.9588 -2.9466 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2791 -3.8653 -1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 -3.6252 -1.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6274 -5.0327 -1.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7436 -2.6908 -2.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6141 -3.8041 -3.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6599 -4.2085 -2.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3230 -4.2264 -1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9819 -4.5721 -2.6615 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5648 -5.7612 -2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7205 -5.6312 -4.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3475 -4.0347 -5.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9183 -0.7546 -2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8372 -2.5558 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2797 -3.4099 -0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5001 -3.2310 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4604 -0.1254 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7384 1.8879 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8765 1.6622 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7270 1.7426 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9859 -0.8713 2.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1677 -0.7448 1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4330 0.8227 3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5605 0.8164 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7256 -3.4413 4.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4852 -2.4128 6.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2008 -0.6403 5.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4870 -0.1198 6.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6370 0.5313 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9089 2.5865 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0657 5.3241 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7994 3.5890 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 1.7974 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8933 4.1968 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1343 3.3510 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1599 4.6677 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3633 5.5499 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0440 4.0562 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7980 5.7570 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8973 6.2975 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 5.4113 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2918 3.4069 -2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 4.2924 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1076 7.3338 -2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5917 5.6733 -2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 6.7789 -5.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7514 7.0294 -5.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6794 0.0924 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6776 1.7037 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7765 -1.2728 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5643 1.1895 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2956 -2.6068 1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1418 -2.5746 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8581 -2.8094 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7948 0.7640 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2726 -2.2511 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2607 -0.0014 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0172 -0.2351 2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0716 -1.5747 3.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3520 -1.3143 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6781 -3.0038 0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5911 -1.7206 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8612 -3.3777 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2703 -3.0446 4.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9162 -1.2875 5.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2081 0.2159 3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8117 -0.1208 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1698 1.8530 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5756 0.1987 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8294 0.6267 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2987 1.2433 -2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2644 -0.7465 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3381 1.0014 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8148 0.2478 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8461 -1.7312 -4.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7450 -3.6499 -3.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1271 -5.8862 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0412 -3.4703 -4.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4334 -6.5894 -2.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9717 -6.0504 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5858 -5.6229 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 3
16 17 1 0
16 18 1 0
11 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 1 0
35 36 2 3
36 37 1 0
36 38 1 0
30 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 1 0
45 47 2 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 2 0
55 56 1 0
56 57 2 0
50 58 1 0
58 59 1 0
42 60 1 0
60 61 1 0
60 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
65 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
73 2 1 0
57 52 1 0
1 75 1 0
1 76 1 0
5 77 1 0
6 78 1 1
7 79 1 0
7 80 1 0
7 81 1 0
10 82 1 0
11 83 1 6
12 84 1 0
12 85 1 0
13 86 1 0
13 87 1 0
14 88 1 0
14 89 1 0
17 90 1 0
17 91 1 0
18 92 1 0
18 93 1 0
21 94 1 0
22 95 1 6
25 96 1 0
26 97 1 0
26 98 1 0
29 99 1 0
30100 1 6
31101 1 0
31102 1 0
32103 1 0
32104 1 0
33105 1 0
33106 1 0
34107 1 0
34108 1 0
37109 1 0
37110 1 0
38111 1 0
38112 1 0
41113 1 0
42114 1 6
43115 1 0
44116 1 0
46117 1 0
46118 1 0
46119 1 0
47120 1 0
48121 1 1
49122 1 0
49123 1 0
49124 1 0
50125 1 6
51126 1 0
51127 1 0
53128 1 0
54129 1 0
55130 1 0
56131 1 0
57132 1 0
59133 1 0
59134 1 0
59135 1 0
60136 1 6
61137 1 0
61138 1 0
61139 1 0
64140 1 0
65141 1 6
68142 1 0
69143 1 0
69144 1 0
70145 1 0
70146 1 0
74147 1 0
74148 1 0
74149 1 0
M END
PDB for NP0020999 ([D-Asp3]MC-RHar)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 -5.691 -4.568 -4.324 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.842 -3.867 -3.572 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.812 -2.397 -3.707 0.00 0.00 C+0 HETATM 4 O UNK 0 -4.918 -1.977 -4.915 0.00 0.00 O+0 HETATM 5 N UNK 0 -4.681 -1.490 -2.632 0.00 0.00 N+0 HETATM 6 C UNK 0 -5.444 -1.436 -1.425 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.008 -2.805 -1.014 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.621 -0.554 -1.595 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.946 -0.318 -2.813 0.00 0.00 O+0 HETATM 10 N UNK 0 -7.402 0.035 -0.585 0.00 0.00 N+0 HETATM 11 C UNK 0 -6.961 0.837 0.525 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.119 1.067 1.479 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.695 -0.188 2.031 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.838 0.182 2.961 0.00 0.00 C+0 HETATM 15 N UNK 0 -10.472 -0.971 3.538 0.00 0.00 N+0 HETATM 16 C UNK 0 -10.171 -1.334 4.738 0.00 0.00 C+0 HETATM 17 N UNK 0 -10.829 -2.483 5.258 0.00 0.00 N+0 HETATM 18 N UNK 0 -9.230 -0.650 5.543 0.00 0.00 N+0 HETATM 19 C UNK 0 -5.747 0.399 1.199 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.738 -0.622 1.956 0.00 0.00 O+0 HETATM 21 N UNK 0 -4.490 1.085 1.055 0.00 0.00 N+0 HETATM 22 C UNK 0 -4.392 2.447 0.564 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.830 3.419 1.597 0.00 0.00 C+0 HETATM 24 O UNK 0 -5.220 2.983 2.718 0.00 0.00 O+0 HETATM 25 O UNK 0 -4.836 4.782 1.405 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.906 2.721 0.300 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.175 2.838 1.581 0.00 0.00 C+0 HETATM 28 O UNK 0 -2.718 2.231 2.582 0.00 0.00 O+0 HETATM 29 N UNK 0 -0.978 3.549 1.738 0.00 0.00 N+0 HETATM 30 C UNK 0 0.205 3.440 0.844 0.00 0.00 C+0 HETATM 31 C UNK 0 1.033 4.633 1.149 0.00 0.00 C+0 HETATM 32 C UNK 0 2.284 4.899 0.437 0.00 0.00 C+0 HETATM 33 C UNK 0 2.322 5.255 -0.980 0.00 0.00 C+0 HETATM 34 C UNK 0 1.797 4.370 -2.032 0.00 0.00 C+0 HETATM 35 N UNK 0 2.064 5.068 -3.336 0.00 0.00 N+0 HETATM 36 C UNK 0 1.291 5.992 -3.744 0.00 0.00 C+0 HETATM 37 N UNK 0 0.167 6.382 -2.982 0.00 0.00 N+0 HETATM 38 N UNK 0 1.541 6.656 -4.963 0.00 0.00 N+0 HETATM 39 C UNK 0 0.876 2.182 1.351 0.00 0.00 C+0 HETATM 40 O UNK 0 1.191 2.241 2.596 0.00 0.00 O+0 HETATM 41 N UNK 0 1.172 1.022 0.652 0.00 0.00 N+0 HETATM 42 C UNK 0 2.081 0.798 -0.454 0.00 0.00 C+0 HETATM 43 C UNK 0 3.083 -0.248 -0.016 0.00 0.00 C+0 HETATM 44 C UNK 0 4.310 0.111 0.312 0.00 0.00 C+0 HETATM 45 C UNK 0 5.363 -0.771 0.746 0.00 0.00 C+0 HETATM 46 C UNK 0 5.144 -2.220 0.861 0.00 0.00 C+0 HETATM 47 C UNK 0 6.544 -0.283 1.043 0.00 0.00 C+0 HETATM 48 C UNK 0 7.633 -1.222 1.498 0.00 0.00 C+0 HETATM 49 C UNK 0 8.041 -0.735 2.896 0.00 0.00 C+0 HETATM 50 C UNK 0 8.737 -1.075 0.504 0.00 0.00 C+0 HETATM 51 C UNK 0 9.948 -1.909 0.666 0.00 0.00 C+0 HETATM 52 C UNK 0 10.730 -1.778 1.890 0.00 0.00 C+0 HETATM 53 C UNK 0 10.609 -2.580 3.003 0.00 0.00 C+0 HETATM 54 C UNK 0 11.390 -2.396 4.130 0.00 0.00 C+0 HETATM 55 C UNK 0 12.331 -1.391 4.182 0.00 0.00 C+0 HETATM 56 C UNK 0 12.466 -0.581 3.082 0.00 0.00 C+0 HETATM 57 C UNK 0 11.685 -0.772 1.967 0.00 0.00 C+0 HETATM 58 O UNK 0 9.097 0.278 0.469 0.00 0.00 O+0 HETATM 59 C UNK 0 8.870 0.771 -0.805 0.00 0.00 C+0 HETATM 60 C UNK 0 1.309 0.321 -1.676 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.104 0.112 -1.279 0.00 0.00 C+0 HETATM 62 C UNK 0 1.987 -0.761 -2.399 0.00 0.00 C+0 HETATM 63 O UNK 0 3.274 -0.692 -2.232 0.00 0.00 O+0 HETATM 64 N UNK 0 1.533 -1.794 -3.194 0.00 0.00 N+0 HETATM 65 C UNK 0 0.735 -2.959 -2.947 0.00 0.00 C+0 HETATM 66 C UNK 0 1.279 -3.865 -1.886 0.00 0.00 C+0 HETATM 67 O UNK 0 2.356 -3.625 -1.266 0.00 0.00 O+0 HETATM 68 O UNK 0 0.627 -5.033 -1.520 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.744 -2.691 -2.768 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.614 -3.804 -3.329 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.660 -4.208 -2.355 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.323 -4.226 -1.127 0.00 0.00 O+0 HETATM 73 N UNK 0 -3.982 -4.572 -2.662 0.00 0.00 N+0 HETATM 74 C UNK 0 -4.565 -5.761 -2.023 0.00 0.00 C+0 HETATM 75 H UNK 0 -5.721 -5.631 -4.232 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.348 -4.035 -5.030 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.918 -0.755 -2.752 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.816 -1.138 -0.556 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.837 -2.556 -0.289 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.280 -3.410 -0.485 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.500 -3.231 -1.883 0.00 0.00 H+0 HETATM 82 H UNK 0 -8.460 -0.125 -0.647 0.00 0.00 H+0 HETATM 83 H UNK 0 -6.738 1.888 0.145 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.877 1.662 0.927 0.00 0.00 H+0 HETATM 85 H UNK 0 -7.727 1.743 2.279 0.00 0.00 H+0 HETATM 86 H UNK 0 -7.986 -0.871 2.487 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.168 -0.745 1.174 0.00 0.00 H+0 HETATM 88 H UNK 0 -9.433 0.823 3.780 0.00 0.00 H+0 HETATM 89 H UNK 0 -10.560 0.816 2.418 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.726 -3.441 4.883 0.00 0.00 H+0 HETATM 91 H UNK 0 -11.485 -2.413 6.092 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.201 -0.640 5.310 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.487 -0.120 6.407 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.637 0.531 1.329 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.909 2.587 -0.404 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.066 5.324 1.052 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.799 3.589 -0.367 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.520 1.797 -0.214 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.893 4.197 2.542 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.134 3.351 -0.183 0.00 0.00 H+0 HETATM 101 H UNK 0 1.160 4.668 2.275 0.00 0.00 H+0 HETATM 102 H UNK 0 0.363 5.550 0.974 0.00 0.00 H+0 HETATM 103 H UNK 0 3.044 4.056 0.592 0.00 0.00 H+0 HETATM 104 H UNK 0 2.798 5.757 1.008 0.00 0.00 H+0 HETATM 105 H UNK 0 1.897 6.298 -1.157 0.00 0.00 H+0 HETATM 106 H UNK 0 3.434 5.411 -1.239 0.00 0.00 H+0 HETATM 107 H UNK 0 2.292 3.407 -2.155 0.00 0.00 H+0 HETATM 108 H UNK 0 0.672 4.292 -2.057 0.00 0.00 H+0 HETATM 109 H UNK 0 0.108 7.334 -2.564 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.592 5.673 -2.861 0.00 0.00 H+0 HETATM 111 H UNK 0 2.506 6.779 -5.314 0.00 0.00 H+0 HETATM 112 H UNK 0 0.751 7.029 -5.519 0.00 0.00 H+0 HETATM 113 H UNK 0 0.679 0.092 0.946 0.00 0.00 H+0 HETATM 114 H UNK 0 2.678 1.704 -0.645 0.00 0.00 H+0 HETATM 115 H UNK 0 2.777 -1.273 0.024 0.00 0.00 H+0 HETATM 116 H UNK 0 4.564 1.190 0.248 0.00 0.00 H+0 HETATM 117 H UNK 0 5.296 -2.607 1.896 0.00 0.00 H+0 HETATM 118 H UNK 0 4.142 -2.575 0.568 0.00 0.00 H+0 HETATM 119 H UNK 0 5.858 -2.809 0.240 0.00 0.00 H+0 HETATM 120 H UNK 0 6.795 0.764 0.986 0.00 0.00 H+0 HETATM 121 H UNK 0 7.273 -2.251 1.620 0.00 0.00 H+0 HETATM 122 H UNK 0 7.261 -0.001 3.265 0.00 0.00 H+0 HETATM 123 H UNK 0 9.017 -0.235 2.874 0.00 0.00 H+0 HETATM 124 H UNK 0 8.072 -1.575 3.605 0.00 0.00 H+0 HETATM 125 H UNK 0 8.352 -1.314 -0.547 0.00 0.00 H+0 HETATM 126 H UNK 0 9.678 -3.004 0.522 0.00 0.00 H+0 HETATM 127 H UNK 0 10.591 -1.721 -0.255 0.00 0.00 H+0 HETATM 128 H UNK 0 9.861 -3.378 2.966 0.00 0.00 H+0 HETATM 129 H UNK 0 11.270 -3.045 4.994 0.00 0.00 H+0 HETATM 130 H UNK 0 12.916 -1.288 5.086 0.00 0.00 H+0 HETATM 131 H UNK 0 13.208 0.216 3.115 0.00 0.00 H+0 HETATM 132 H UNK 0 11.812 -0.121 1.115 0.00 0.00 H+0 HETATM 133 H UNK 0 9.170 1.853 -0.794 0.00 0.00 H+0 HETATM 134 H UNK 0 9.576 0.199 -1.476 0.00 0.00 H+0 HETATM 135 H UNK 0 7.829 0.627 -1.160 0.00 0.00 H+0 HETATM 136 H UNK 0 1.299 1.243 -2.350 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.264 -0.747 -0.627 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.338 1.001 -0.600 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.815 0.248 -2.109 0.00 0.00 H+0 HETATM 140 H UNK 0 1.846 -1.731 -4.242 0.00 0.00 H+0 HETATM 141 H UNK 0 0.745 -3.650 -3.865 0.00 0.00 H+0 HETATM 142 H UNK 0 1.127 -5.886 -1.246 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.927 -2.691 -1.679 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.967 -1.771 -3.299 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.961 -4.683 -3.580 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.041 -3.470 -4.296 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.433 -6.589 -2.766 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.972 -6.050 -1.112 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.586 -5.623 -1.678 0.00 0.00 H+0 CONECT 1 2 75 76 CONECT 2 1 3 73 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 77 CONECT 6 5 7 8 78 CONECT 7 6 79 80 81 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 82 CONECT 11 10 12 19 83 CONECT 12 11 13 84 85 CONECT 13 12 14 86 87 CONECT 14 13 15 88 89 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 90 91 CONECT 18 16 92 93 CONECT 19 11 20 21 CONECT 20 19 CONECT 21 19 22 94 CONECT 22 21 23 26 95 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 96 CONECT 26 22 27 97 98 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 99 CONECT 30 29 31 39 100 CONECT 31 30 32 101 102 CONECT 32 31 33 103 104 CONECT 33 32 34 105 106 CONECT 34 33 35 107 108 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 109 110 CONECT 38 36 111 112 CONECT 39 30 40 41 CONECT 40 39 CONECT 41 39 42 113 CONECT 42 41 43 60 114 CONECT 43 42 44 115 CONECT 44 43 45 116 CONECT 45 44 46 47 CONECT 46 45 117 118 119 CONECT 47 45 48 120 CONECT 48 47 49 50 121 CONECT 49 48 122 123 124 CONECT 50 48 51 58 125 CONECT 51 50 52 126 127 CONECT 52 51 53 57 CONECT 53 52 54 128 CONECT 54 53 55 129 CONECT 55 54 56 130 CONECT 56 55 57 131 CONECT 57 56 52 132 CONECT 58 50 59 CONECT 59 58 133 134 135 CONECT 60 42 61 62 136 CONECT 61 60 137 138 139 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 65 140 CONECT 65 64 66 69 141 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 142 CONECT 69 65 70 143 144 CONECT 70 69 71 145 146 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 2 CONECT 74 73 147 148 149 CONECT 75 1 CONECT 76 1 CONECT 77 5 CONECT 78 6 CONECT 79 7 CONECT 80 7 CONECT 81 7 CONECT 82 10 CONECT 83 11 CONECT 84 12 CONECT 85 12 CONECT 86 13 CONECT 87 13 CONECT 88 14 CONECT 89 14 CONECT 90 17 CONECT 91 17 CONECT 92 18 CONECT 93 18 CONECT 94 21 CONECT 95 22 CONECT 96 25 CONECT 97 26 CONECT 98 26 CONECT 99 29 CONECT 100 30 CONECT 101 31 CONECT 102 31 CONECT 103 32 CONECT 104 32 CONECT 105 33 CONECT 106 33 CONECT 107 34 CONECT 108 34 CONECT 109 37 CONECT 110 37 CONECT 111 38 CONECT 112 38 CONECT 113 41 CONECT 114 42 CONECT 115 43 CONECT 116 44 CONECT 117 46 CONECT 118 46 CONECT 119 46 CONECT 120 47 CONECT 121 48 CONECT 122 49 CONECT 123 49 CONECT 124 49 CONECT 125 50 CONECT 126 51 CONECT 127 51 CONECT 128 53 CONECT 129 54 CONECT 130 55 CONECT 131 56 CONECT 132 57 CONECT 133 59 CONECT 134 59 CONECT 135 59 CONECT 136 60 CONECT 137 61 CONECT 138 61 CONECT 139 61 CONECT 140 64 CONECT 141 65 CONECT 142 68 CONECT 143 69 CONECT 144 69 CONECT 145 70 CONECT 146 70 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 NP0020999 ([D-Asp3]MC-RHar)[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])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H] INCHI for NP0020999 ([D-Asp3]MC-RHar)InChI=1S/C49H75N13O12/c1-27(24-28(2)38(74-7)25-32-14-9-8-10-15-32)18-19-33-29(3)41(65)60-36(46(70)71)20-21-40(64)62(6)31(5)43(67)56-30(4)42(66)59-35(17-13-23-55-49(52)53)45(69)61-37(47(72)73)26-39(63)57-34(44(68)58-33)16-11-12-22-54-48(50)51/h8-10,14-15,18-19,24,28-30,33-38H,5,11-13,16-17,20-23,25-26H2,1-4,6-7H3,(H,56,67)(H,57,63)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,27-24+/t28-,29-,30+,33-,34-,35-,36+,37+,38-/m0/s1 3D Structure for NP0020999 ([D-Asp3]MC-RHar) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C49H75N13O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1038.2180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1037.56581 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-15-{4-[(diaminomethylidene)amino]butyl}-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,15S,18S,19S,22R)-15-{4-[(diaminomethylidene)amino]butyl}-8-{3-[(diaminomethylidene)amino]propyl}-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H75N13O12/c1-27(24-28(2)38(74-7)25-32-14-9-8-10-15-32)18-19-33-29(3)41(65)60-36(46(70)71)20-21-40(64)62(6)31(5)43(67)56-30(4)42(66)59-35(17-13-23-55-49(52)53)45(69)61-37(47(72)73)26-39(63)57-34(44(68)58-33)16-11-12-22-54-48(50)51/h8-10,14-15,18-19,24,28-30,33-38H,5,11-13,16-17,20-23,25-26H2,1-4,6-7H3,(H,56,67)(H,57,63)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,27-24+/t28-,29-,30+,33-,34-,35-,36+,37+,38-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PNAKPAPXVBSBCP-ZFXYJWGJSA-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 | NPA027494 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683807 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
