Showing NP-Card for Aquachelin C (NP0003153)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:31:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003153 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aquachelin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-{[2-({2-[(2-{[2-({2-[(3-Carboxy-1,3-dihydroxy-2-{[(7Z)-1-hydroxytetradec-7-en-1-ylidene]amino}propylidene)amino]-1,3-dihydroxypropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxy-5-(N-hydroxyacetamido)pentylidene}amino)-1,3-dihydroxypropylidene]amino}-5-(N-hydroxyacetamido)pentanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Aquachelin C is found in Marinobacter sp. Aquachelin C was first documented in 2014 (PMID: 24735218). Based on a literature review very few articles have been published on 2-{[2-({2-[(2-{[2-({2-[(3-carboxy-1,3-dihydroxy-2-{[(7Z)-1-hydroxytetradec-7-en-1-ylidene]amino}propylidene)amino]-1,3-dihydroxypropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxy-5-(N-hydroxyacetamido)pentylidene}amino)-1,3-dihydroxypropylidene]amino}-5-(N-hydroxyacetamido)pentanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003153 (Aquachelin C)
Mrv1652307012117073D
154153 0 0 0 0 999 V2000
19.0934 -0.9582 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9812 -1.4728 0.5074 C 0 0 1 0 0 0 0 0 0 0 0 0
17.4001 -0.2562 1.2214 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3057 -0.5865 2.1613 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0909 -1.2341 1.6598 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2221 -0.4922 0.6870 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9126 -0.1473 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0471 1.0809 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4926 2.2399 -0.2624 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5034 2.9037 -1.2472 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5025 1.7732 -1.5832 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4492 2.2778 -2.5156 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5058 1.1952 -2.8906 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7860 0.5414 -1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9899 0.7025 -0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7528 -0.3693 -2.1441 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9344 -1.1529 -1.3031 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8545 -0.3606 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2246 0.6782 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5155 -0.7233 -0.6817 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3794 -0.0846 -0.0700 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1646 1.3186 -0.7405 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2684 2.1176 -0.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1527 -0.8608 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2890 -1.8393 -1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 -0.5977 0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6619 -1.2641 0.0611 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3733 -2.2567 1.1701 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3114 -1.6196 2.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3964 -0.2254 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0545 0.9551 -0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7306 -0.5822 0.0866 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8765 0.3239 0.0027 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3788 1.6842 0.3535 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3257 2.8208 0.4050 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3062 2.7950 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3553 3.7278 1.4867 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1775 1.9657 2.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9595 -0.2606 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7019 -0.9454 1.8227 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3133 -0.1342 0.4127 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3829 -0.7270 1.1614 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8720 -2.0533 0.7868 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4628 -2.4225 -0.4797 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6544 -2.2591 -1.7379 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4290 -2.6728 -2.9003 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4315 -3.9421 -3.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2177 -1.7074 -3.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3706 -0.3079 -3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8452 -2.0864 -4.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4084 0.2139 1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0727 1.2626 2.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8125 0.0520 1.5226 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8456 0.9188 1.9978 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6829 2.3216 1.3387 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7829 2.1837 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1765 0.3845 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2327 -0.6450 0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3425 1.0162 2.0632 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.6760 0.4958 1.6635 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.9307 0.8606 0.2530 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.1503 0.5115 -0.4474 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.4831 1.0030 -0.1015 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.1358 0.7625 1.1174 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.8952 -0.3982 1.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1161 1.5416 2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9532 1.0938 3.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4561 2.5669 2.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7355 -0.9225 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8252 -1.4917 2.6255 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8292 -1.6867 1.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5237 -2.4420 -1.8906 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7531 -2.3855 -3.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9966 -3.4149 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5998 -3.4700 0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9198 -4.2140 -1.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4577 -1.7300 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6712 -0.1423 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9301 -0.5569 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2617 -1.9762 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3279 -2.1881 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2730 0.0822 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2698 0.5769 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7278 -1.1655 3.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9967 0.3924 2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2826 -2.2861 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4381 -1.4539 2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7877 0.3487 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3128 -1.1723 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3619 -0.9678 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5823 1.3119 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2833 2.9863 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9311 2.0729 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9279 3.6976 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0852 3.1643 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1248 1.4111 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0220 0.9082 -2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9660 3.1472 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9650 2.6085 -3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8252 1.4809 -3.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1317 0.3673 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5692 -0.4677 -3.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5971 -1.4091 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2983 -1.6061 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5664 0.1393 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0033 1.1912 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2548 1.7762 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2885 2.5153 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8974 0.2258 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7277 -1.8689 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2104 -2.9896 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5887 -2.7675 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1489 -0.7312 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0260 -1.5965 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0642 0.3954 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6040 1.9837 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8022 1.6900 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 3.7494 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8660 2.9433 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3862 4.5610 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1298 3.5992 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5547 0.4238 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8180 -0.9678 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9409 -2.7483 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5188 -2.4515 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5382 -2.1768 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5437 -3.5852 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2219 -1.3016 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7741 -3.0019 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3957 -4.2338 -3.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7099 -0.0015 -2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4458 -0.1059 -2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1463 0.3377 -4.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1279 -0.8038 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8154 1.1752 3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7518 2.7924 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5269 2.9674 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2210 2.8388 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3431 1.8655 2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3717 1.0860 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0146 0.4567 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7543 1.9858 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9886 0.8546 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2145 -0.6256 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1636 0.7206 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4492 2.1494 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.2936 -0.6138 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.4003 1.4563 4.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9508 1.5207 3.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.9419 -0.0194 3.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7170 -2.3345 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4822 -2.9904 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6686 -1.4328 -3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2483 -4.0496 -1.8245 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 1 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 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
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33 39 1 0 0 0 0
39 40 2 0 0 0 0
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42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 2 0 0 0 0
42 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 2 0 0 0 0
60 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
17 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 0 0 0 0
2 81 1 0 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 0 0 0 0
5 87 1 0 0 0 0
6 88 1 0 0 0 0
6 89 1 0 0 0 0
7 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
16102 1 0 0 0 0
17103 1 1 0 0 0
20104 1 0 0 0 0
21105 1 1 0 0 0
22106 1 0 0 0 0
22107 1 0 0 0 0
23108 1 0 0 0 0
26109 1 0 0 0 0
27110 1 6 0 0 0
28111 1 0 0 0 0
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29113 1 0 0 0 0
32114 1 0 0 0 0
33115 1 6 0 0 0
34116 1 0 0 0 0
34117 1 0 0 0 0
35118 1 0 0 0 0
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41122 1 0 0 0 0
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72152 1 6 0 0 0
73153 1 0 0 0 0
76154 1 0 0 0 0
M END
3D MOL for NP0003153 (Aquachelin C)
RDKit 3D
154153 0 0 0 0 0 0 0 0999 V2000
19.0934 -0.9582 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9812 -1.4728 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4001 -0.2562 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3057 -0.5865 2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0909 -1.2341 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2221 -0.4922 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9126 -0.1473 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0471 1.0809 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4926 2.2399 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5034 2.9037 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5025 1.7732 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4492 2.2778 -2.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5058 1.1952 -2.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7860 0.5414 -1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9899 0.7025 -0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7528 -0.3693 -2.1441 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9344 -1.1529 -1.3031 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8545 -0.3606 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2246 0.6782 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5155 -0.7233 -0.6817 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3794 -0.0846 -0.0700 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1646 1.3186 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2684 2.1176 -0.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1527 -0.8608 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2890 -1.8393 -1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 -0.5977 0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6619 -1.2641 0.0611 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3733 -2.2567 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3114 -1.6196 2.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3964 -0.2254 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0545 0.9551 -0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7306 -0.5822 0.0866 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8765 0.3239 0.0027 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3788 1.6842 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3257 2.8208 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3062 2.7950 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3553 3.7278 1.4867 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1775 1.9657 2.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9595 -0.2606 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7019 -0.9454 1.8227 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3133 -0.1342 0.4127 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3829 -0.7270 1.1614 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8720 -2.0533 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4628 -2.4225 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6544 -2.2591 -1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 -2.6728 -2.9003 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4315 -3.9421 -3.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2177 -1.7074 -3.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3706 -0.3079 -3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8452 -2.0864 -4.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
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76154 1 0
M END
3D SDF for NP0003153 (Aquachelin C)
Mrv1652307012117073D
154153 0 0 0 0 999 V2000
19.0934 -0.9582 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9812 -1.4728 0.5074 C 0 0 1 0 0 0 0 0 0 0 0 0
17.4001 -0.2562 1.2214 C 0 0 1 0 0 0 0 0 0 0 0 0
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15.0909 -1.2341 1.6598 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2221 -0.4922 0.6870 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9126 -0.1473 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.4926 2.2399 -0.2624 C 0 0 2 0 0 0 0 0 0 0 0 0
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12.5025 1.7732 -1.5832 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.9650 2.6085 -3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8252 1.4809 -3.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5664 0.1393 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2548 1.7762 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8974 0.2258 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.7170 -2.3345 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4822 -2.9904 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6686 -1.4328 -3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2483 -4.0496 -1.8245 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 1 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 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
21 24 1 0 0 0 0
24 25 2 0 0 0 0
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26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
27 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
33 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 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 2 0 0 0 0
42 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
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66 68 2 0 0 0 0
60 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
17 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
2 80 1 0 0 0 0
2 81 1 0 0 0 0
3 82 1 0 0 0 0
3 83 1 0 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
5 86 1 0 0 0 0
5 87 1 0 0 0 0
6 88 1 0 0 0 0
6 89 1 0 0 0 0
7 90 1 0 0 0 0
8 91 1 0 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
10 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
11 97 1 0 0 0 0
12 98 1 0 0 0 0
12 99 1 0 0 0 0
13100 1 0 0 0 0
13101 1 0 0 0 0
16102 1 0 0 0 0
17103 1 1 0 0 0
20104 1 0 0 0 0
21105 1 1 0 0 0
22106 1 0 0 0 0
22107 1 0 0 0 0
23108 1 0 0 0 0
26109 1 0 0 0 0
27110 1 6 0 0 0
28111 1 0 0 0 0
28112 1 0 0 0 0
29113 1 0 0 0 0
32114 1 0 0 0 0
33115 1 6 0 0 0
34116 1 0 0 0 0
34117 1 0 0 0 0
35118 1 0 0 0 0
35119 1 0 0 0 0
37120 1 0 0 0 0
37121 1 0 0 0 0
41122 1 0 0 0 0
42123 1 1 0 0 0
43124 1 0 0 0 0
43125 1 0 0 0 0
44126 1 0 0 0 0
44127 1 0 0 0 0
45128 1 0 0 0 0
45129 1 0 0 0 0
47130 1 0 0 0 0
49131 1 0 0 0 0
49132 1 0 0 0 0
49133 1 0 0 0 0
53134 1 0 0 0 0
54135 1 1 0 0 0
55136 1 0 0 0 0
55137 1 0 0 0 0
56138 1 0 0 0 0
59139 1 0 0 0 0
60140 1 1 0 0 0
61141 1 0 0 0 0
61142 1 0 0 0 0
62143 1 0 0 0 0
62144 1 0 0 0 0
63145 1 0 0 0 0
63146 1 0 0 0 0
65147 1 0 0 0 0
67148 1 0 0 0 0
67149 1 0 0 0 0
67150 1 0 0 0 0
71151 1 0 0 0 0
72152 1 6 0 0 0
73153 1 0 0 0 0
76154 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003153
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H])C([H])([H])O[H])C(=O)O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C46H78N10O20/c1-4-5-6-7-8-9-10-11-12-13-14-19-36(63)54-37(38(64)46(73)74)44(70)53-34(26-59)43(69)52-32(24-57)41(67)49-30(20-21-35(47)62)40(66)48-29(17-15-22-55(75)27(2)60)39(65)51-33(25-58)42(68)50-31(45(71)72)18-16-23-56(76)28(3)61/h9-10,29-34,37-38,57-59,64,75-76H,4-8,11-26H2,1-3H3,(H2,47,62)(H,48,66)(H,49,67)(H,50,68)(H,51,65)(H,52,69)(H,53,70)(H,54,63)(H,71,72)(H,73,74)/b10-9-/t29-,30-,31+,32+,33+,34+,37-,38+/m1/s1
> <INCHI_KEY>
VXAHFURSEPZVNB-KTKRTIGZSA-N
> <FORMULA>
C46H78N10O20
> <MOLECULAR_WEIGHT>
1091.18
> <EXACT_MASS>
1090.539384952
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
154
> <JCHEM_AVERAGE_POLARIZABILITY>
112.27884961002903
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2R,3S)-3-carboxy-3-hydroxy-2-[(7Z)-tetradec-7-enamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]butanamido]-5-(N-hydroxyacetamido)pentanamido}-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid
> <ALOGPS_LOGP>
-0.12
> <JCHEM_LOGP>
-5.9295117349999975
> <ALOGPS_LOGS>
-4.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.8897136732566335
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281784358484715
> <JCHEM_PKA_STRONGEST_BASIC>
-5.680421709259055
> <JCHEM_POLAR_SURFACE_AREA>
483.39000000000004
> <JCHEM_REFRACTIVITY>
262.53650000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.34e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2R,3S)-3-carboxy-3-hydroxy-2-[(7Z)-tetradec-7-enamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]butanamido]-5-(N-hydroxyacetamido)pentanamido}-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003153 (Aquachelin C)
RDKit 3D
154153 0 0 0 0 0 0 0 0999 V2000
19.0934 -0.9582 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9812 -1.4728 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4001 -0.2562 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3057 -0.5865 2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0909 -1.2341 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2221 -0.4922 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9126 -0.1473 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0471 1.0809 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4926 2.2399 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5034 2.9037 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5025 1.7732 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4492 2.2778 -2.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5058 1.1952 -2.8906 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7860 0.5414 -1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9899 0.7025 -0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7528 -0.3693 -2.1441 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9344 -1.1529 -1.3031 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8545 -0.3606 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2246 0.6782 -0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5155 -0.7233 -0.6817 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3794 -0.0846 -0.0700 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1646 1.3186 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2684 2.1176 -0.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1527 -0.8608 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2890 -1.8393 -1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 -0.5977 0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6619 -1.2641 0.0611 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3733 -2.2567 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3114 -1.6196 2.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3964 -0.2254 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0545 0.9551 -0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7306 -0.5822 0.0866 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8765 0.3239 0.0027 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3788 1.6842 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3257 2.8208 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3062 2.7950 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3553 3.7278 1.4867 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1775 1.9657 2.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9595 -0.2606 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7019 -0.9454 1.8227 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3133 -0.1342 0.4127 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3829 -0.7270 1.1614 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8720 -2.0533 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4628 -2.4225 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6544 -2.2591 -1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 -2.6728 -2.9003 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4315 -3.9421 -3.3599 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2177 -1.7074 -3.5599 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3706 -0.3079 -3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8452 -2.0864 -4.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4084 0.2139 1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0727 1.2626 2.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8125 0.0520 1.5226 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8456 0.9188 1.9978 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6829 2.3216 1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7829 2.1837 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1765 0.3845 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2327 -0.6450 0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3425 1.0162 2.0632 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.6760 0.4958 1.6635 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.9307 0.8606 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1503 0.5115 -0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4831 1.0030 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1358 0.7625 1.1174 N 0 0 0 0 0 0 0 0 0 0 0 0
-17.8952 -0.3982 1.1883 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.1161 1.5416 2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9532 1.0938 3.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4561 2.5669 2.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7355 -0.9225 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8252 -1.4917 2.6255 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8292 -1.6867 1.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5237 -2.4420 -1.8906 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7531 -2.3855 -3.0236 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9966 -3.4149 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5998 -3.4700 0.2169 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9198 -4.2140 -1.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4577 -1.7300 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6712 -0.1423 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9301 -0.5569 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2617 -1.9762 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3279 -2.1881 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2730 0.0822 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2698 0.5769 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7278 -1.1655 3.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9967 0.3924 2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2826 -2.2861 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4381 -1.4539 2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7877 0.3487 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3128 -1.1723 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3619 -0.9678 -1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5823 1.3119 -1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2833 2.9863 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9311 2.0729 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9279 3.6976 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0852 3.1643 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1248 1.4111 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0220 0.9082 -2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9660 3.1472 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9650 2.6085 -3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8252 1.4809 -3.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1317 0.3673 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5692 -0.4677 -3.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5971 -1.4091 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2983 -1.6061 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5664 0.1393 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0033 1.1912 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2548 1.7762 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2885 2.5153 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8974 0.2258 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7277 -1.8689 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2104 -2.9896 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5887 -2.7675 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1489 -0.7312 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0260 -1.5965 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0642 0.3954 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6040 1.9837 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8022 1.6900 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7034 3.7494 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8660 2.9433 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3862 4.5610 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1298 3.5992 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5547 0.4238 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5188 -2.4515 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2219 -1.3016 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7741 -3.0019 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3957 -4.2338 -3.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7099 -0.0015 -2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4458 -0.1059 -2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1279 -0.8038 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8154 1.1752 3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7518 2.7924 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5269 2.9674 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2210 2.8388 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3431 1.8655 2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3717 1.0860 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.7543 1.9858 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4822 -2.9904 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6686 -1.4328 -3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2483 -4.0496 -1.8245 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 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
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17 18 1 0
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17 72 1 0
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17103 1 1
20104 1 0
21105 1 1
22106 1 0
22107 1 0
23108 1 0
26109 1 0
27110 1 6
28111 1 0
28112 1 0
29113 1 0
32114 1 0
33115 1 6
34116 1 0
34117 1 0
35118 1 0
35119 1 0
37120 1 0
37121 1 0
41122 1 0
42123 1 1
43124 1 0
43125 1 0
44126 1 0
44127 1 0
45128 1 0
45129 1 0
47130 1 0
49131 1 0
49132 1 0
49133 1 0
53134 1 0
54135 1 1
55136 1 0
55137 1 0
56138 1 0
59139 1 0
60140 1 1
61141 1 0
61142 1 0
62143 1 0
62144 1 0
63145 1 0
63146 1 0
65147 1 0
67148 1 0
67149 1 0
67150 1 0
71151 1 0
72152 1 6
73153 1 0
76154 1 0
M END
PDB for NP0003153 (Aquachelin C)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 19.093 -0.958 -0.379 0.00 0.00 C+0 HETATM 2 C UNK 0 17.981 -1.473 0.507 0.00 0.00 C+0 HETATM 3 C UNK 0 17.400 -0.256 1.221 0.00 0.00 C+0 HETATM 4 C UNK 0 16.306 -0.587 2.161 0.00 0.00 C+0 HETATM 5 C UNK 0 15.091 -1.234 1.660 0.00 0.00 C+0 HETATM 6 C UNK 0 14.222 -0.492 0.687 0.00 0.00 C+0 HETATM 7 C UNK 0 14.913 -0.147 -0.541 0.00 0.00 C+0 HETATM 8 C UNK 0 15.047 1.081 -0.988 0.00 0.00 C+0 HETATM 9 C UNK 0 14.493 2.240 -0.262 0.00 0.00 C+0 HETATM 10 C UNK 0 13.503 2.904 -1.247 0.00 0.00 C+0 HETATM 11 C UNK 0 12.502 1.773 -1.583 0.00 0.00 C+0 HETATM 12 C UNK 0 11.449 2.278 -2.516 0.00 0.00 C+0 HETATM 13 C UNK 0 10.506 1.195 -2.891 0.00 0.00 C+0 HETATM 14 C UNK 0 9.786 0.541 -1.783 0.00 0.00 C+0 HETATM 15 O UNK 0 9.990 0.703 -0.572 0.00 0.00 O+0 HETATM 16 N UNK 0 8.753 -0.369 -2.144 0.00 0.00 N+0 HETATM 17 C UNK 0 7.934 -1.153 -1.303 0.00 0.00 C+0 HETATM 18 C UNK 0 6.854 -0.361 -0.629 0.00 0.00 C+0 HETATM 19 O UNK 0 7.225 0.678 -0.006 0.00 0.00 O+0 HETATM 20 N UNK 0 5.516 -0.723 -0.682 0.00 0.00 N+0 HETATM 21 C UNK 0 4.379 -0.085 -0.070 0.00 0.00 C+0 HETATM 22 C UNK 0 4.165 1.319 -0.741 0.00 0.00 C+0 HETATM 23 O UNK 0 5.268 2.118 -0.560 0.00 0.00 O+0 HETATM 24 C UNK 0 3.153 -0.861 -0.340 0.00 0.00 C+0 HETATM 25 O UNK 0 3.289 -1.839 -1.174 0.00 0.00 O+0 HETATM 26 N UNK 0 1.936 -0.598 0.233 0.00 0.00 N+0 HETATM 27 C UNK 0 0.662 -1.264 0.061 0.00 0.00 C+0 HETATM 28 C UNK 0 0.373 -2.257 1.170 0.00 0.00 C+0 HETATM 29 O UNK 0 0.311 -1.620 2.416 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.396 -0.225 -0.030 0.00 0.00 C+0 HETATM 31 O UNK 0 0.055 0.955 -0.214 0.00 0.00 O+0 HETATM 32 N UNK 0 -1.731 -0.582 0.087 0.00 0.00 N+0 HETATM 33 C UNK 0 -2.877 0.324 0.003 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.379 1.684 0.354 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.326 2.821 0.405 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.306 2.795 1.512 0.00 0.00 C+0 HETATM 37 N UNK 0 -5.355 3.728 1.487 0.00 0.00 N+0 HETATM 38 O UNK 0 -4.178 1.966 2.420 0.00 0.00 O+0 HETATM 39 C UNK 0 -3.959 -0.261 0.766 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.702 -0.945 1.823 0.00 0.00 O+0 HETATM 41 N UNK 0 -5.313 -0.134 0.413 0.00 0.00 N+0 HETATM 42 C UNK 0 -6.383 -0.727 1.161 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.872 -2.053 0.787 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.463 -2.422 -0.480 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.654 -2.259 -1.738 0.00 0.00 C+0 HETATM 46 N UNK 0 -7.429 -2.673 -2.900 0.00 0.00 N+0 HETATM 47 O UNK 0 -7.431 -3.942 -3.360 0.00 0.00 O+0 HETATM 48 C UNK 0 -8.218 -1.707 -3.560 0.00 0.00 C+0 HETATM 49 C UNK 0 -8.371 -0.308 -3.144 0.00 0.00 C+0 HETATM 50 O UNK 0 -8.845 -2.086 -4.596 0.00 0.00 O+0 HETATM 51 C UNK 0 -7.408 0.214 1.664 0.00 0.00 C+0 HETATM 52 O UNK 0 -7.073 1.263 2.265 0.00 0.00 O+0 HETATM 53 N UNK 0 -8.813 0.052 1.523 0.00 0.00 N+0 HETATM 54 C UNK 0 -9.846 0.919 1.998 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.683 2.322 1.339 0.00 0.00 C+0 HETATM 56 O UNK 0 -9.783 2.184 -0.038 0.00 0.00 O+0 HETATM 57 C UNK 0 -11.177 0.385 1.621 0.00 0.00 C+0 HETATM 58 O UNK 0 -11.233 -0.645 0.891 0.00 0.00 O+0 HETATM 59 N UNK 0 -12.342 1.016 2.063 0.00 0.00 N+0 HETATM 60 C UNK 0 -13.676 0.496 1.664 0.00 0.00 C+0 HETATM 61 C UNK 0 -13.931 0.861 0.253 0.00 0.00 C+0 HETATM 62 C UNK 0 -15.150 0.511 -0.447 0.00 0.00 C+0 HETATM 63 C UNK 0 -16.483 1.003 -0.102 0.00 0.00 C+0 HETATM 64 N UNK 0 -17.136 0.763 1.117 0.00 0.00 N+0 HETATM 65 O UNK 0 -17.895 -0.398 1.188 0.00 0.00 O+0 HETATM 66 C UNK 0 -17.116 1.542 2.306 0.00 0.00 C+0 HETATM 67 C UNK 0 -17.953 1.094 3.486 0.00 0.00 C+0 HETATM 68 O UNK 0 -16.456 2.567 2.415 0.00 0.00 O+0 HETATM 69 C UNK 0 -13.736 -0.923 2.005 0.00 0.00 C+0 HETATM 70 O UNK 0 -12.825 -1.492 2.626 0.00 0.00 O+0 HETATM 71 O UNK 0 -14.829 -1.687 1.636 0.00 0.00 O+0 HETATM 72 C UNK 0 7.524 -2.442 -1.891 0.00 0.00 C+0 HETATM 73 O UNK 0 6.753 -2.385 -3.024 0.00 0.00 O+0 HETATM 74 C UNK 0 6.997 -3.415 -0.879 0.00 0.00 C+0 HETATM 75 O UNK 0 7.600 -3.470 0.217 0.00 0.00 O+0 HETATM 76 O UNK 0 5.920 -4.214 -1.104 0.00 0.00 O+0 HETATM 77 H UNK 0 19.458 -1.730 -1.101 0.00 0.00 H+0 HETATM 78 H UNK 0 18.671 -0.142 -1.027 0.00 0.00 H+0 HETATM 79 H UNK 0 19.930 -0.557 0.211 0.00 0.00 H+0 HETATM 80 H UNK 0 17.262 -1.976 -0.132 0.00 0.00 H+0 HETATM 81 H UNK 0 18.328 -2.188 1.249 0.00 0.00 H+0 HETATM 82 H UNK 0 18.273 0.082 1.885 0.00 0.00 H+0 HETATM 83 H UNK 0 17.270 0.577 0.535 0.00 0.00 H+0 HETATM 84 H UNK 0 16.728 -1.165 3.031 0.00 0.00 H+0 HETATM 85 H UNK 0 15.997 0.392 2.644 0.00 0.00 H+0 HETATM 86 H UNK 0 15.283 -2.286 1.278 0.00 0.00 H+0 HETATM 87 H UNK 0 14.438 -1.454 2.576 0.00 0.00 H+0 HETATM 88 H UNK 0 13.788 0.349 1.270 0.00 0.00 H+0 HETATM 89 H UNK 0 13.313 -1.172 0.469 0.00 0.00 H+0 HETATM 90 H UNK 0 15.362 -0.968 -1.148 0.00 0.00 H+0 HETATM 91 H UNK 0 15.582 1.312 -1.924 0.00 0.00 H+0 HETATM 92 H UNK 0 15.283 2.986 -0.006 0.00 0.00 H+0 HETATM 93 H UNK 0 13.931 2.073 0.632 0.00 0.00 H+0 HETATM 94 H UNK 0 12.928 3.698 -0.775 0.00 0.00 H+0 HETATM 95 H UNK 0 14.085 3.164 -2.130 0.00 0.00 H+0 HETATM 96 H UNK 0 12.125 1.411 -0.605 0.00 0.00 H+0 HETATM 97 H UNK 0 13.022 0.908 -2.056 0.00 0.00 H+0 HETATM 98 H UNK 0 10.966 3.147 -2.007 0.00 0.00 H+0 HETATM 99 H UNK 0 11.965 2.608 -3.452 0.00 0.00 H+0 HETATM 100 H UNK 0 9.825 1.481 -3.728 0.00 0.00 H+0 HETATM 101 H UNK 0 11.132 0.367 -3.361 0.00 0.00 H+0 HETATM 102 H UNK 0 8.569 -0.468 -3.195 0.00 0.00 H+0 HETATM 103 H UNK 0 8.597 -1.409 -0.375 0.00 0.00 H+0 HETATM 104 H UNK 0 5.298 -1.606 -1.274 0.00 0.00 H+0 HETATM 105 H UNK 0 4.566 0.139 0.983 0.00 0.00 H+0 HETATM 106 H UNK 0 4.003 1.191 -1.826 0.00 0.00 H+0 HETATM 107 H UNK 0 3.255 1.776 -0.294 0.00 0.00 H+0 HETATM 108 H UNK 0 5.289 2.515 0.357 0.00 0.00 H+0 HETATM 109 H UNK 0 1.897 0.226 0.937 0.00 0.00 H+0 HETATM 110 H UNK 0 0.728 -1.869 -0.887 0.00 0.00 H+0 HETATM 111 H UNK 0 1.210 -2.990 1.178 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.589 -2.768 1.002 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.149 -0.731 2.256 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.026 -1.597 0.242 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.064 0.395 -1.129 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.604 1.984 -0.435 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.802 1.690 1.307 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.703 3.749 0.507 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.866 2.943 -0.580 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.386 4.561 2.154 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.130 3.599 0.804 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.555 0.424 -0.437 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.818 -0.968 2.177 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.941 -2.748 0.908 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.519 -2.451 1.618 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.538 -2.177 -0.657 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.544 -3.585 -0.417 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.222 -1.302 -1.934 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.774 -3.002 -1.712 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.396 -4.234 -3.435 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.710 -0.002 -2.318 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.446 -0.106 -2.901 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.146 0.338 -4.041 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.128 -0.804 1.012 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.815 1.175 3.065 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.752 2.792 1.613 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.527 2.967 1.681 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.221 2.839 -0.545 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.343 1.865 2.670 0.00 0.00 H+0 HETATM 140 H UNK 0 -14.372 1.086 2.334 0.00 0.00 H+0 HETATM 141 H UNK 0 -13.015 0.457 -0.336 0.00 0.00 H+0 HETATM 142 H UNK 0 -13.754 1.986 0.100 0.00 0.00 H+0 HETATM 143 H UNK 0 -14.989 0.855 -1.545 0.00 0.00 H+0 HETATM 144 H UNK 0 -15.214 -0.626 -0.644 0.00 0.00 H+0 HETATM 145 H UNK 0 -17.164 0.721 -0.999 0.00 0.00 H+0 HETATM 146 H UNK 0 -16.449 2.149 -0.203 0.00 0.00 H+0 HETATM 147 H UNK 0 -18.294 -0.614 0.307 0.00 0.00 H+0 HETATM 148 H UNK 0 -17.400 1.456 4.385 0.00 0.00 H+0 HETATM 149 H UNK 0 -18.951 1.521 3.466 0.00 0.00 H+0 HETATM 150 H UNK 0 -17.942 -0.019 3.536 0.00 0.00 H+0 HETATM 151 H UNK 0 -14.717 -2.334 0.854 0.00 0.00 H+0 HETATM 152 H UNK 0 8.482 -2.990 -2.254 0.00 0.00 H+0 HETATM 153 H UNK 0 6.669 -1.433 -3.277 0.00 0.00 H+0 HETATM 154 H UNK 0 5.248 -4.050 -1.825 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 1 3 80 81 CONECT 3 2 4 82 83 CONECT 4 3 5 84 85 CONECT 5 4 6 86 87 CONECT 6 5 7 88 89 CONECT 7 6 8 90 CONECT 8 7 9 91 CONECT 9 8 10 92 93 CONECT 10 9 11 94 95 CONECT 11 10 12 96 97 CONECT 12 11 13 98 99 CONECT 13 12 14 100 101 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 102 CONECT 17 16 18 72 103 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 104 CONECT 21 20 22 24 105 CONECT 22 21 23 106 107 CONECT 23 22 108 CONECT 24 21 25 26 CONECT 25 24 CONECT 26 24 27 109 CONECT 27 26 28 30 110 CONECT 28 27 29 111 112 CONECT 29 28 113 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 33 114 CONECT 33 32 34 39 115 CONECT 34 33 35 116 117 CONECT 35 34 36 118 119 CONECT 36 35 37 38 CONECT 37 36 120 121 CONECT 38 36 CONECT 39 33 40 41 CONECT 40 39 CONECT 41 39 42 122 CONECT 42 41 43 51 123 CONECT 43 42 44 124 125 CONECT 44 43 45 126 127 CONECT 45 44 46 128 129 CONECT 46 45 47 48 CONECT 47 46 130 CONECT 48 46 49 50 CONECT 49 48 131 132 133 CONECT 50 48 CONECT 51 42 52 53 CONECT 52 51 CONECT 53 51 54 134 CONECT 54 53 55 57 135 CONECT 55 54 56 136 137 CONECT 56 55 138 CONECT 57 54 58 59 CONECT 58 57 CONECT 59 57 60 139 CONECT 60 59 61 69 140 CONECT 61 60 62 141 142 CONECT 62 61 63 143 144 CONECT 63 62 64 145 146 CONECT 64 63 65 66 CONECT 65 64 147 CONECT 66 64 67 68 CONECT 67 66 148 149 150 CONECT 68 66 CONECT 69 60 70 71 CONECT 70 69 CONECT 71 69 151 CONECT 72 17 73 74 152 CONECT 73 72 153 CONECT 74 72 75 76 CONECT 75 74 CONECT 76 74 154 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 2 CONECT 82 3 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 5 CONECT 87 5 CONECT 88 6 CONECT 89 6 CONECT 90 7 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 10 CONECT 95 10 CONECT 96 11 CONECT 97 11 CONECT 98 12 CONECT 99 12 CONECT 100 13 CONECT 101 13 CONECT 102 16 CONECT 103 17 CONECT 104 20 CONECT 105 21 CONECT 106 22 CONECT 107 22 CONECT 108 23 CONECT 109 26 CONECT 110 27 CONECT 111 28 CONECT 112 28 CONECT 113 29 CONECT 114 32 CONECT 115 33 CONECT 116 34 CONECT 117 34 CONECT 118 35 CONECT 119 35 CONECT 120 37 CONECT 121 37 CONECT 122 41 CONECT 123 42 CONECT 124 43 CONECT 125 43 CONECT 126 44 CONECT 127 44 CONECT 128 45 CONECT 129 45 CONECT 130 47 CONECT 131 49 CONECT 132 49 CONECT 133 49 CONECT 134 53 CONECT 135 54 CONECT 136 55 CONECT 137 55 CONECT 138 56 CONECT 139 59 CONECT 140 60 CONECT 141 61 CONECT 142 61 CONECT 143 62 CONECT 144 62 CONECT 145 63 CONECT 146 63 CONECT 147 65 CONECT 148 67 CONECT 149 67 CONECT 150 67 CONECT 151 71 CONECT 152 72 CONECT 153 73 CONECT 154 76 MASTER 0 0 0 0 0 0 0 0 154 0 306 0 END SMILES for NP0003153 (Aquachelin C)[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H])C([H])([H])O[H])C(=O)O[H] INCHI for NP0003153 (Aquachelin C)InChI=1S/C46H78N10O20/c1-4-5-6-7-8-9-10-11-12-13-14-19-36(63)54-37(38(64)46(73)74)44(70)53-34(26-59)43(69)52-32(24-57)41(67)49-30(20-21-35(47)62)40(66)48-29(17-15-22-55(75)27(2)60)39(65)51-33(25-58)42(68)50-31(45(71)72)18-16-23-56(76)28(3)61/h9-10,29-34,37-38,57-59,64,75-76H,4-8,11-26H2,1-3H3,(H2,47,62)(H,48,66)(H,49,67)(H,50,68)(H,51,65)(H,52,69)(H,53,70)(H,54,63)(H,71,72)(H,73,74)/b10-9-/t29-,30-,31+,32+,33+,34+,37-,38+/m1/s1 3D Structure for NP0003153 (Aquachelin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2R,3S)-3-carboxy-3-hydroxy-2-[(7Z)-tetradec-7-enamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]butanamido]-5-(N-hydroxyacetamido)pentanamido}-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2S)-2-{2-[(2R)-4-carbamoyl-2-[(2S)-2-[(2S)-2-[(2R,3S)-3-carboxy-3-hydroxy-2-[(7Z)-tetradec-7-enamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]butanamido]-5-(N-hydroxyacetamido)pentanamido}-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CCCCCC(=O)NC(C(O)C(O)=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN(O)C(C)=O)C(=O)NC(CO)C(=O)NC(CCCN(O)C(C)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H78N10O20/c1-4-5-6-7-8-9-10-11-12-13-14-19-36(63)54-37(38(64)46(73)74)44(70)53-34(26-59)43(69)52-32(24-57)41(67)49-30(20-21-35(47)62)40(66)48-29(17-15-22-55(75)27(2)60)39(65)51-33(25-58)42(68)50-31(45(71)72)18-16-23-56(76)28(3)61/h9-10,29-34,37-38,57-59,64,75-76H,4-8,11-26H2,1-3H3,(H2,47,62)(H,48,66)(H,49,67)(H,50,68)(H,51,65)(H,52,69)(H,53,70)(H,54,63)(H,71,72)(H,73,74)/b10-9- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VXAHFURSEPZVNB-KTKRTIGZSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA016601 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444987 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587718 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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