Showing NP-Card for Pyoverdin (NP0013185)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:37:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:13:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013185 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pyoverdin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pyoverdin is found in Pseudomonas. Pyoverdin was first documented in 1989 (PMID: 2509364). Based on a literature review very few articles have been published on 4-({1-[(1-{[4-azanidyl-1-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-4-(N-hydroxyformamido)butyl}-C-hydroxycarbonimidoyl)-4-oxobutyl]-C-hydroxycarbonimidoyl}-4-hydroxy-4-iminiumylbutyl)-C-hydroxycarbonimidoyl]-4-(N-hydroxyformamido)butyl}-C-hydroxycarbonimidoyl)-2-[1-({[(1S)-5-[(3-carboxy-1-hydroxypropylidene)amino]-8-hydroxy-9-oxo-1H,2H,3H,4H,9H-pyrimido[1,2-a]quinolin-1-yl](hydroxy)methylidene}amino)-2-hydroxyethyl]-3,4,5,6-tetrahydropyrimidin-1-ium. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013185 (Pyoverdin)
Mrv1652307042106553D
151154 0 0 0 0 999 V2000
-11.6944 -2.2394 -0.3555 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4367 -2.1472 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3156 -1.6416 1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2326 -2.6435 -0.3925 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9774 -2.0901 0.1507 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7095 -0.6288 -0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4179 -0.4268 0.6654 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 -0.1190 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3741 -0.0251 -1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8852 0.1013 0.4812 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7146 0.0646 1.9477 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4593 1.1359 2.7239 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9618 2.4742 2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6164 3.6701 2.8558 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 2.6532 1.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 -0.6045 -0.2725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 -1.1072 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 -1.0046 1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -1.7556 -0.8584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1198 -2.8697 -1.7124 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4863 -4.1967 -1.3806 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4934 -4.8388 -0.5842 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5524 -4.5753 0.8192 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 -5.3239 1.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3818 -3.6469 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2602 -3.0415 0.7628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 -2.1225 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 -1.9264 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1477 -1.3791 -1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -2.3560 0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7925 -1.3910 1.6921 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9255 -1.5284 2.6456 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1289 -1.9080 1.9976 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3511 -2.1682 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6829 -2.5566 0.2757 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5593 -3.8131 -0.5434 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8943 -3.4585 -1.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4166 -1.5593 -0.4425 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5518 -0.9045 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8580 -1.2541 1.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3572 0.0786 -0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8357 0.8244 -1.7162 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2544 2.2962 -1.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3838 2.3811 -0.6031 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3343 1.3255 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6994 1.5565 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0924 2.9062 -0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4231 3.3085 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3911 2.5399 0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7631 4.7828 -0.0036 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2073 4.9777 0.3818 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5233 6.4223 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0828 7.1259 1.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3101 6.9778 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5060 0.4543 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9280 -0.8030 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7796 -1.9117 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2875 -3.1931 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1075 -4.2973 -0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9120 -3.3704 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3888 -4.6396 -0.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0501 -2.2971 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5589 -1.0236 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7788 0.0706 -0.5377 N 0 3 0 0 0 4 0 0 0 0 0 0
4.2300 -2.0934 -0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7285 0.3226 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6439 0.9115 1.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8171 0.6191 -0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8752 1.5964 -0.1334 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5470 2.8602 -0.8558 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3765 4.0575 -0.7430 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7656 4.0576 -1.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3091 5.4042 -1.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1961 6.4033 -1.9064 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9758 5.6799 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0779 4.7398 1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1733 1.0551 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2882 0.5125 -1.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3505 1.0549 0.3135 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.5955 0.4765 -0.1300 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.6448 0.6278 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4799 1.1902 1.9901 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.9062 0.0986 0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7788 -2.6129 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5377 -1.9268 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2087 -3.7686 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2460 -2.4396 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1307 -2.6175 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8163 -2.3784 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4975 -0.4845 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4772 -0.5651 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6564 1.2137 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 0.2329 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9438 -0.9328 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5371 1.0744 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1571 0.9858 3.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8070 3.7997 3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9073 4.4294 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1772 -0.7723 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3202 -0.9463 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3638 -2.9328 -2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0320 -2.4271 -2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 -4.7179 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4934 -4.8379 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 -4.6767 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 -5.9963 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1085 -6.2201 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 -3.4441 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 -2.6022 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 -3.3717 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8485 -0.3560 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 -1.5229 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0976 -0.5024 3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 -2.2285 3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3127 -2.8921 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5380 -4.2417 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8977 -4.5646 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5755 -3.3608 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1340 -1.2830 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1700 0.9537 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7392 0.8075 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3006 0.5183 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6216 2.7262 -2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4056 2.9150 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5093 3.2281 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4013 3.6961 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0507 5.3266 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6786 5.1747 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3539 4.5948 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8430 4.4701 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8946 7.5227 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5670 0.5800 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8591 -1.8017 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7128 -5.2195 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3944 -4.7578 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9914 -2.4115 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3104 -1.8785 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9295 0.1647 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7761 1.7669 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3660 2.6334 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4895 3.1722 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8265 4.8902 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3372 4.4573 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4359 3.2940 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7683 3.9821 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1183 7.2863 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3890 6.6423 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3059 1.4862 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4822 -0.6060 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9015 1.0166 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3893 0.3427 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 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 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
10 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 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
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
19 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 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
35 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
46 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
34 65 1 0 0 0 0
6 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
69 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
65 30 1 0 0 0 0
64 41 1 0 0 0 0
64 45 1 0 0 0 0
63 56 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 0 0 0 0
5 89 1 0 0 0 0
6 90 1 6 0 0 0
7 91 1 0 0 0 0
10 92 1 6 0 0 0
11 93 1 0 0 0 0
11 94 1 0 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
14 97 1 0 0 0 0
14 98 1 0 0 0 0
16 99 1 0 0 0 0
19100 1 6 0 0 0
20101 1 0 0 0 0
20102 1 0 0 0 0
21103 1 0 0 0 0
21104 1 0 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
24107 1 0 0 0 0
25108 1 0 0 0 0
27109 1 0 0 0 0
30110 1 1 0 0 0
31111 1 0 0 0 0
31112 1 0 0 0 0
32113 1 0 0 0 0
32114 1 0 0 0 0
35115 1 1 0 0 0
36116 1 0 0 0 0
36117 1 0 0 0 0
37118 1 0 0 0 0
38119 1 0 0 0 0
41120 1 1 0 0 0
42121 1 0 0 0 0
42122 1 0 0 0 0
43123 1 0 0 0 0
43124 1 0 0 0 0
44125 1 0 0 0 0
47126 1 0 0 0 0
50127 1 0 0 0 0
50128 1 0 0 0 0
51129 1 0 0 0 0
51130 1 0 0 0 0
54131 1 0 0 0 0
55132 1 0 0 0 0
57133 1 0 0 0 0
59134 1 0 0 0 0
61135 1 0 0 0 0
62136 1 0 0 0 0
65137 1 0 0 0 0
68138 1 0 0 0 0
69139 1 1 0 0 0
70140 1 0 0 0 0
70141 1 0 0 0 0
71142 1 0 0 0 0
71143 1 0 0 0 0
72144 1 0 0 0 0
72145 1 0 0 0 0
74146 1 0 0 0 0
75147 1 0 0 0 0
79148 1 0 0 0 0
80149 1 0 0 0 0
80150 1 0 0 0 0
83151 1 0 0 0 0
M CHG 1 64 1
M END
3D MOL for NP0013185 (Pyoverdin)
RDKit 3D
151154 0 0 0 0 0 0 0 0999 V2000
-11.6944 -2.2394 -0.3555 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4367 -2.1472 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3156 -1.6416 1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2326 -2.6435 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9774 -2.0901 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7095 -0.6288 -0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4179 -0.4268 0.6654 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 -0.1190 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3741 -0.0251 -1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8852 0.1013 0.4812 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7146 0.0646 1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4593 1.1359 2.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9618 2.4742 2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6164 3.6701 2.8558 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 2.6532 1.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 -0.6045 -0.2725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 -1.1072 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 -1.0046 1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -1.7556 -0.8584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1198 -2.8697 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 -4.1967 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4934 -4.8388 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5524 -4.5753 0.8192 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 -5.3239 1.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3818 -3.6469 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2602 -3.0415 0.7628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 -2.1225 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 -1.9264 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1477 -1.3791 -1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -2.3560 0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7925 -1.3910 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 -1.5284 2.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1289 -1.9080 1.9976 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3511 -2.1682 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6829 -2.5566 0.2757 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5593 -3.8131 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8943 -3.4585 -1.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4166 -1.5593 -0.4425 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5518 -0.9045 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8580 -1.2541 1.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3572 0.0786 -0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8357 0.8244 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2544 2.2962 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3838 2.3811 -0.6031 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3343 1.3255 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6994 1.5565 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0924 2.9062 -0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4231 3.3085 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3911 2.5399 0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7631 4.7828 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2073 4.9777 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5233 6.4223 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0828 7.1259 1.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3101 6.9778 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5060 0.4543 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9280 -0.8030 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7796 -1.9117 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2875 -3.1931 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1075 -4.2973 -0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9120 -3.3704 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3888 -4.6396 -0.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0501 -2.2971 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5589 -1.0236 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7788 0.0706 -0.5377 N 0 0 0 0 0 4 0 0 0 0 0 0
4.2300 -2.0934 -0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7285 0.3226 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6439 0.9115 1.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8171 0.6191 -0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8752 1.5964 -0.1334 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5470 2.8602 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3765 4.0575 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7656 4.0576 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3091 5.4042 -1.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1961 6.4033 -1.9064 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9758 5.6799 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0779 4.7398 1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1733 1.0551 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2882 0.5125 -1.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3505 1.0549 0.3135 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.5955 0.4765 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6448 0.6278 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4799 1.1902 1.9901 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.9062 0.0986 0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7788 -2.6129 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5377 -1.9268 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2087 -3.7686 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2460 -2.4396 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1307 -2.6175 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8163 -2.3784 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4975 -0.4845 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4772 -0.5651 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6564 1.2137 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 0.2329 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9438 -0.9328 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5371 1.0744 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1571 0.9858 3.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8070 3.7997 3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9073 4.4294 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1772 -0.7723 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3202 -0.9463 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3638 -2.9328 -2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0320 -2.4271 -2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 -4.7179 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4934 -4.8379 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 -4.6767 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 -5.9963 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1085 -6.2201 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 -3.4441 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 -2.6022 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 -3.3717 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8485 -0.3560 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 -1.5229 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0976 -0.5024 3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 -2.2285 3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3127 -2.8921 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5380 -4.2417 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8977 -4.5646 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5755 -3.3608 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1340 -1.2830 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1700 0.9537 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7392 0.8075 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3006 0.5183 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6216 2.7262 -2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4056 2.9150 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5093 3.2281 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4013 3.6961 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0507 5.3266 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6786 5.1747 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3539 4.5948 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8430 4.4701 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8946 7.5227 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5670 0.5800 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8591 -1.8017 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7128 -5.2195 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3944 -4.7578 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9914 -2.4115 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3104 -1.8785 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9295 0.1647 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7761 1.7669 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3660 2.6334 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4895 3.1722 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8265 4.8902 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3372 4.4573 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4359 3.2940 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7683 3.9821 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1183 7.2863 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3890 6.6423 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3059 1.4862 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4822 -0.6060 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9015 1.0166 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3893 0.3427 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 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
13 15 2 0
10 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 2 0
19 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
36 37 1 0
35 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
46 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 2 0
62 63 1 0
63 64 2 0
34 65 1 0
6 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
75 76 2 0
69 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
81 82 2 0
81 83 1 0
65 30 1 0
64 41 1 0
64 45 1 0
63 56 1 0
1 84 1 0
1 85 1 0
4 86 1 0
4 87 1 0
5 88 1 0
5 89 1 0
6 90 1 6
7 91 1 0
10 92 1 6
11 93 1 0
11 94 1 0
12 95 1 0
12 96 1 0
14 97 1 0
14 98 1 0
16 99 1 0
19100 1 6
20101 1 0
20102 1 0
21103 1 0
21104 1 0
22105 1 0
22106 1 0
24107 1 0
25108 1 0
27109 1 0
30110 1 1
31111 1 0
31112 1 0
32113 1 0
32114 1 0
35115 1 1
36116 1 0
36117 1 0
37118 1 0
38119 1 0
41120 1 1
42121 1 0
42122 1 0
43123 1 0
43124 1 0
44125 1 0
47126 1 0
50127 1 0
50128 1 0
51129 1 0
51130 1 0
54131 1 0
55132 1 0
57133 1 0
59134 1 0
61135 1 0
62136 1 0
65137 1 0
68138 1 0
69139 1 1
70140 1 0
70141 1 0
71142 1 0
71143 1 0
72144 1 0
72145 1 0
74146 1 0
75147 1 0
79148 1 0
80149 1 0
80150 1 0
83151 1 0
M CHG 1 64 1
M END
3D SDF for NP0013185 (Pyoverdin)
Mrv1652307042106553D
151154 0 0 0 0 999 V2000
-11.6944 -2.2394 -0.3555 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4367 -2.1472 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3156 -1.6416 1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2326 -2.6435 -0.3925 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9774 -2.0901 0.1507 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7095 -0.6288 -0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4179 -0.4268 0.6654 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 -0.1190 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3741 -0.0251 -1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8852 0.1013 0.4812 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7146 0.0646 1.9477 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4593 1.1359 2.7239 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9618 2.4742 2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6164 3.6701 2.8558 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 2.6532 1.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 -0.6045 -0.2725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 -1.1072 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 -1.0046 1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -1.7556 -0.8584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1198 -2.8697 -1.7124 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4863 -4.1967 -1.3806 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4934 -4.8388 -0.5842 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5524 -4.5753 0.8192 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 -5.3239 1.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3818 -3.6469 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2602 -3.0415 0.7628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 -2.1225 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 -1.9264 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1477 -1.3791 -1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -2.3560 0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7925 -1.3910 1.6921 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9255 -1.5284 2.6456 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1289 -1.9080 1.9976 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3511 -2.1682 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6829 -2.5566 0.2757 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5593 -3.8131 -0.5434 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8943 -3.4585 -1.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4166 -1.5593 -0.4425 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5518 -0.9045 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8580 -1.2541 1.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3572 0.0786 -0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8357 0.8244 -1.7162 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2544 2.2962 -1.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3838 2.3811 -0.6031 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3343 1.3255 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6994 1.5565 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0924 2.9062 -0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4231 3.3085 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3911 2.5399 0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7631 4.7828 -0.0036 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2073 4.9777 0.3818 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5233 6.4223 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0828 7.1259 1.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3101 6.9778 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5060 0.4543 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9280 -0.8030 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7796 -1.9117 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2875 -3.1931 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1075 -4.2973 -0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9120 -3.3704 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3888 -4.6396 -0.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0501 -2.2971 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5589 -1.0236 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7788 0.0706 -0.5377 N 0 3 0 0 0 4 0 0 0 0 0 0
4.2300 -2.0934 -0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7285 0.3226 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6439 0.9115 1.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8171 0.6191 -0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8752 1.5964 -0.1334 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5470 2.8602 -0.8558 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3765 4.0575 -0.7430 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7656 4.0576 -1.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3091 5.4042 -1.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1961 6.4033 -1.9064 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9758 5.6799 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0779 4.7398 1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1733 1.0551 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2882 0.5125 -1.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3505 1.0549 0.3135 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.5955 0.4765 -0.1300 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.6448 0.6278 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4799 1.1902 1.9901 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.9062 0.0986 0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7788 -2.6129 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5377 -1.9268 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2087 -3.7686 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2460 -2.4396 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1307 -2.6175 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8163 -2.3784 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4975 -0.4845 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4772 -0.5651 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6564 1.2137 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 0.2329 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9438 -0.9328 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5371 1.0744 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1571 0.9858 3.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8070 3.7997 3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9073 4.4294 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1772 -0.7723 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3202 -0.9463 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3638 -2.9328 -2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0320 -2.4271 -2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 -4.7179 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4934 -4.8379 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 -4.6767 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 -5.9963 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1085 -6.2201 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 -3.4441 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 -2.6022 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 -3.3717 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8485 -0.3560 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 -1.5229 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0976 -0.5024 3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 -2.2285 3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3127 -2.8921 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5380 -4.2417 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8977 -4.5646 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5755 -3.3608 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1340 -1.2830 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1700 0.9537 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7392 0.8075 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3006 0.5183 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6216 2.7262 -2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4056 2.9150 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5093 3.2281 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4013 3.6961 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0507 5.3266 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6786 5.1747 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3539 4.5948 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8430 4.4701 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8946 7.5227 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5670 0.5800 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8591 -1.8017 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7128 -5.2195 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3944 -4.7578 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9914 -2.4115 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3104 -1.8785 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9295 0.1647 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7761 1.7669 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3660 2.6334 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4895 3.1722 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8265 4.8902 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3372 4.4573 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4359 3.2940 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7683 3.9821 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1183 7.2863 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3890 6.6423 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3059 1.4862 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4822 -0.6060 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9015 1.0166 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3893 0.3427 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 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 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
10 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 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
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
19 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 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
35 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
46 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
34 65 1 0 0 0 0
6 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 2 0 0 0 0
69 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
65 30 1 0 0 0 0
64 41 1 0 0 0 0
64 45 1 0 0 0 0
63 56 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 0 0 0 0
5 89 1 0 0 0 0
6 90 1 6 0 0 0
7 91 1 0 0 0 0
10 92 1 6 0 0 0
11 93 1 0 0 0 0
11 94 1 0 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
14 97 1 0 0 0 0
14 98 1 0 0 0 0
16 99 1 0 0 0 0
19100 1 6 0 0 0
20101 1 0 0 0 0
20102 1 0 0 0 0
21103 1 0 0 0 0
21104 1 0 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
24107 1 0 0 0 0
25108 1 0 0 0 0
27109 1 0 0 0 0
30110 1 1 0 0 0
31111 1 0 0 0 0
31112 1 0 0 0 0
32113 1 0 0 0 0
32114 1 0 0 0 0
35115 1 1 0 0 0
36116 1 0 0 0 0
36117 1 0 0 0 0
37118 1 0 0 0 0
38119 1 0 0 0 0
41120 1 1 0 0 0
42121 1 0 0 0 0
42122 1 0 0 0 0
43123 1 0 0 0 0
43124 1 0 0 0 0
44125 1 0 0 0 0
47126 1 0 0 0 0
50127 1 0 0 0 0
50128 1 0 0 0 0
51129 1 0 0 0 0
51130 1 0 0 0 0
54131 1 0 0 0 0
55132 1 0 0 0 0
57133 1 0 0 0 0
59134 1 0 0 0 0
61135 1 0 0 0 0
62136 1 0 0 0 0
65137 1 0 0 0 0
68138 1 0 0 0 0
69139 1 1 0 0 0
70140 1 0 0 0 0
70141 1 0 0 0 0
71142 1 0 0 0 0
71143 1 0 0 0 0
72144 1 0 0 0 0
72145 1 0 0 0 0
74146 1 0 0 0 0
75147 1 0 0 0 0
79148 1 0 0 0 0
80149 1 0 0 0 0
80150 1 0 0 0 0
83151 1 0 0 0 0
M CHG 1 64 1
M END
> <DATABASE_ID>
NP0013185
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(C([H])=O)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@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])[C@]([H])(N([H])C(=O)[C@@]1([H])[N+]2=C3C([H])=C(O[H])C(O[H])=C([H])C3=C([H])C(N([H])C(=O)C([H])([H])C([H])([H])C(=O)O[H])=C2N([H])C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C([H])=O)C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])C([H])([H])C(=O)O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H67N15O20/c49-36(69)7-5-27(45(78)56-25(3-1-15-61(82)22-65)43(76)53-20-40(74)75)59-46(79)28(6-8-37(50)70)58-44(77)26(4-2-16-62(83)23-66)57-47(80)29-11-13-51-41(55-29)31(21-64)60-48(81)32-12-14-52-42-30(54-38(71)9-10-39(72)73)17-24-18-34(67)35(68)19-33(24)63(32)42/h17-19,22-23,25-29,31-32,64,82-83H,1-16,20-21H2,(H16,49,50,51,52,53,54,55,56,57,58,59,60,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81)/p+1/t25-,26-,27-,28+,29-,31+,32-/m0/s1
> <INCHI_KEY>
NTMRGNGSPRGFGC-RAVWKCBISA-O
> <FORMULA>
C48H68N15O20
> <MOLECULAR_WEIGHT>
1175.156
> <EXACT_MASS>
1174.47595607
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
151
> <JCHEM_AVERAGE_POLARIZABILITY>
118.78127063943961
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-{[(1S)-1-[(6S)-6-{[(1S)-1-{[(1R)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}-1,4,5,6-tetrahydropyrimidin-2-yl]-2-hydroxyethyl]carbamoyl}-5-(3-carboxypropanamido)-8,9-dihydroxy-1H,2H,3H,4H-11alambda5-pyrimido[1,2-a]quinolin-11a-ylium
> <ALOGPS_LOGP>
-1.04
> <JCHEM_LOGP>
-15.920437858296088
> <ALOGPS_LOGS>
-3.50
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.573632388940488
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9531856376194945
> <JCHEM_PKA_STRONGEST_BASIC>
6.738289771898253
> <JCHEM_POLAR_SURFACE_AREA>
546.55
> <JCHEM_REFRACTIVITY>
281.5923000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.83e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-{[(1S)-1-[(4S)-4-{[(1S)-1-{[(1R)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-(carboxymethylcarbamoyl)-4-(N-hydroxyformamido)butyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}-3,4,5,6-tetrahydropyrimidin-2-yl]-2-hydroxyethyl]carbamoyl}-5-(3-carboxypropanamido)-8,9-dihydroxy-1H,2H,3H,4H-11alambda5-pyrimido[1,2-a]quinolin-11a-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013185 (Pyoverdin)
RDKit 3D
151154 0 0 0 0 0 0 0 0999 V2000
-11.6944 -2.2394 -0.3555 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4367 -2.1472 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3156 -1.6416 1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2326 -2.6435 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9774 -2.0901 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7095 -0.6288 -0.0357 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4179 -0.4268 0.6654 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 -0.1190 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3741 -0.0251 -1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8852 0.1013 0.4812 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7146 0.0646 1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4593 1.1359 2.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9618 2.4742 2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6164 3.6701 2.8558 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 2.6532 1.6463 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 -0.6045 -0.2725 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 -1.1072 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 -1.0046 1.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -1.7556 -0.8584 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1198 -2.8697 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4863 -4.1967 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4934 -4.8388 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5524 -4.5753 0.8192 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 -5.3239 1.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3818 -3.6469 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2602 -3.0415 0.7628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 -2.1225 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 -1.9264 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1477 -1.3791 -1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -2.3560 0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7925 -1.3910 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 -1.5284 2.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1289 -1.9080 1.9976 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3511 -2.1682 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6829 -2.5566 0.2757 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5593 -3.8131 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8943 -3.4585 -1.7178 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4166 -1.5593 -0.4425 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5518 -0.9045 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8580 -1.2541 1.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3572 0.0786 -0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8357 0.8244 -1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2544 2.2962 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3838 2.3811 -0.6031 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3343 1.3255 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6994 1.5565 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0924 2.9062 -0.2943 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4231 3.3085 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3911 2.5399 0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7631 4.7828 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2073 4.9777 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5233 6.4223 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0828 7.1259 1.3631 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3101 6.9778 -0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5060 0.4543 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9280 -0.8030 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7796 -1.9117 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2875 -3.1931 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1075 -4.2973 -0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9120 -3.3704 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3888 -4.6396 -0.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0501 -2.2971 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5589 -1.0236 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7788 0.0706 -0.5377 N 0 0 0 0 0 4 0 0 0 0 0 0
4.2300 -2.0934 -0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7285 0.3226 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6439 0.9115 1.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8171 0.6191 -0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8752 1.5964 -0.1334 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5470 2.8602 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3765 4.0575 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7656 4.0576 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3091 5.4042 -1.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1961 6.4033 -1.9064 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9758 5.6799 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0779 4.7398 1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1733 1.0551 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2882 0.5125 -1.6450 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3505 1.0549 0.3135 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.5955 0.4765 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6448 0.6278 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4799 1.1902 1.9901 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.9062 0.0986 0.6035 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7788 -2.6129 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5377 -1.9268 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2087 -3.7686 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2460 -2.4396 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1307 -2.6175 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8163 -2.3784 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4975 -0.4845 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4772 -0.5651 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6564 1.2137 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 0.2329 2.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9438 -0.9328 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5371 1.0744 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1571 0.9858 3.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8070 3.7997 3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9073 4.4294 2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1772 -0.7723 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3202 -0.9463 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3638 -2.9328 -2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0320 -2.4271 -2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 -4.7179 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4934 -4.8379 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 -4.6767 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 -5.9963 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1085 -6.2201 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 -3.4441 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 -2.6022 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 -3.3717 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8485 -0.3560 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 -1.5229 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0976 -0.5024 3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 -2.2285 3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3127 -2.8921 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5380 -4.2417 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8977 -4.5646 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5755 -3.3608 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1340 -1.2830 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1700 0.9537 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7392 0.8075 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3006 0.5183 -2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6216 2.7262 -2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4056 2.9150 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5093 3.2281 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4013 3.6961 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0507 5.3266 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6786 5.1747 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3539 4.5948 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8430 4.4701 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8946 7.5227 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5670 0.5800 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8591 -1.8017 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7128 -5.2195 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3944 -4.7578 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9914 -2.4115 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3104 -1.8785 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9295 0.1647 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7761 1.7669 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3660 2.6334 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4895 3.1722 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8265 4.8902 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3372 4.4573 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4359 3.2940 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7683 3.9821 -2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1183 7.2863 -1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3890 6.6423 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3059 1.4862 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4822 -0.6060 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9015 1.0166 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3893 0.3427 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 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
13 15 2 0
10 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
23 25 1 0
25 26 2 0
19 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
36 37 1 0
35 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
46 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 2 0
62 63 1 0
63 64 2 0
34 65 1 0
6 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
75 76 2 0
69 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
81 82 2 0
81 83 1 0
65 30 1 0
64 41 1 0
64 45 1 0
63 56 1 0
1 84 1 0
1 85 1 0
4 86 1 0
4 87 1 0
5 88 1 0
5 89 1 0
6 90 1 6
7 91 1 0
10 92 1 6
11 93 1 0
11 94 1 0
12 95 1 0
12 96 1 0
14 97 1 0
14 98 1 0
16 99 1 0
19100 1 6
20101 1 0
20102 1 0
21103 1 0
21104 1 0
22105 1 0
22106 1 0
24107 1 0
25108 1 0
27109 1 0
30110 1 1
31111 1 0
31112 1 0
32113 1 0
32114 1 0
35115 1 1
36116 1 0
36117 1 0
37118 1 0
38119 1 0
41120 1 1
42121 1 0
42122 1 0
43123 1 0
43124 1 0
44125 1 0
47126 1 0
50127 1 0
50128 1 0
51129 1 0
51130 1 0
54131 1 0
55132 1 0
57133 1 0
59134 1 0
61135 1 0
62136 1 0
65137 1 0
68138 1 0
69139 1 1
70140 1 0
70141 1 0
71142 1 0
71143 1 0
72144 1 0
72145 1 0
74146 1 0
75147 1 0
79148 1 0
80149 1 0
80150 1 0
83151 1 0
M CHG 1 64 1
M END
PDB for NP0013185 (Pyoverdin)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 N UNK 0 -11.694 -2.239 -0.356 0.00 0.00 N+0 HETATM 2 C UNK 0 -10.437 -2.147 0.275 0.00 0.00 C+0 HETATM 3 O UNK 0 -10.316 -1.642 1.430 0.00 0.00 O+0 HETATM 4 C UNK 0 -9.233 -2.644 -0.393 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.977 -2.090 0.151 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.710 -0.629 -0.036 0.00 0.00 C+0 HETATM 7 N UNK 0 -6.418 -0.427 0.665 0.00 0.00 N+0 HETATM 8 C UNK 0 -5.245 -0.119 -0.031 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.374 -0.025 -1.320 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.885 0.101 0.481 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.715 0.065 1.948 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.459 1.136 2.724 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.962 2.474 2.366 0.00 0.00 C+0 HETATM 14 N UNK 0 -4.616 3.670 2.856 0.00 0.00 N+0 HETATM 15 O UNK 0 -2.976 2.653 1.646 0.00 0.00 O+0 HETATM 16 N UNK 0 -2.895 -0.605 -0.273 0.00 0.00 N+0 HETATM 17 C UNK 0 -1.637 -1.107 0.082 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.233 -1.005 1.273 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.707 -1.756 -0.858 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.120 -2.870 -1.712 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.486 -4.197 -1.381 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.493 -4.839 -0.584 0.00 0.00 C+0 HETATM 23 N UNK 0 -2.552 -4.575 0.819 0.00 0.00 N+0 HETATM 24 O UNK 0 -1.701 -5.324 1.621 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.382 -3.647 1.461 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.260 -3.042 0.763 0.00 0.00 O+0 HETATM 27 N UNK 0 0.500 -2.123 -0.101 0.00 0.00 N+0 HETATM 28 C UNK 0 1.837 -1.926 -0.433 0.00 0.00 C+0 HETATM 29 O UNK 0 2.148 -1.379 -1.515 0.00 0.00 O+0 HETATM 30 C UNK 0 2.918 -2.356 0.484 0.00 0.00 C+0 HETATM 31 C UNK 0 2.793 -1.391 1.692 0.00 0.00 C+0 HETATM 32 C UNK 0 3.926 -1.528 2.646 0.00 0.00 C+0 HETATM 33 N UNK 0 5.129 -1.908 1.998 0.00 0.00 N+0 HETATM 34 C UNK 0 5.351 -2.168 0.781 0.00 0.00 C+0 HETATM 35 C UNK 0 6.683 -2.557 0.276 0.00 0.00 C+0 HETATM 36 C UNK 0 6.559 -3.813 -0.543 0.00 0.00 C+0 HETATM 37 O UNK 0 5.894 -3.458 -1.718 0.00 0.00 O+0 HETATM 38 N UNK 0 7.417 -1.559 -0.443 0.00 0.00 N+0 HETATM 39 C UNK 0 8.552 -0.905 0.113 0.00 0.00 C+0 HETATM 40 O UNK 0 8.858 -1.254 1.306 0.00 0.00 O+0 HETATM 41 C UNK 0 9.357 0.079 -0.526 0.00 0.00 C+0 HETATM 42 C UNK 0 8.836 0.824 -1.716 0.00 0.00 C+0 HETATM 43 C UNK 0 9.254 2.296 -1.524 0.00 0.00 C+0 HETATM 44 N UNK 0 10.384 2.381 -0.603 0.00 0.00 N+0 HETATM 45 C UNK 0 11.334 1.325 -0.468 0.00 0.00 C+0 HETATM 46 C UNK 0 12.699 1.557 -0.360 0.00 0.00 C+0 HETATM 47 N UNK 0 13.092 2.906 -0.294 0.00 0.00 N+0 HETATM 48 C UNK 0 14.423 3.309 -0.054 0.00 0.00 C+0 HETATM 49 O UNK 0 15.391 2.540 0.131 0.00 0.00 O+0 HETATM 50 C UNK 0 14.763 4.783 -0.004 0.00 0.00 C+0 HETATM 51 C UNK 0 16.207 4.978 0.382 0.00 0.00 C+0 HETATM 52 C UNK 0 16.523 6.422 0.425 0.00 0.00 C+0 HETATM 53 O UNK 0 16.083 7.126 1.363 0.00 0.00 O+0 HETATM 54 O UNK 0 17.310 6.978 -0.583 0.00 0.00 O+0 HETATM 55 C UNK 0 13.506 0.454 -0.329 0.00 0.00 C+0 HETATM 56 C UNK 0 12.928 -0.803 -0.407 0.00 0.00 C+0 HETATM 57 C UNK 0 13.780 -1.912 -0.404 0.00 0.00 C+0 HETATM 58 C UNK 0 13.287 -3.193 -0.506 0.00 0.00 C+0 HETATM 59 O UNK 0 14.107 -4.297 -0.505 0.00 0.00 O+0 HETATM 60 C UNK 0 11.912 -3.370 -0.616 0.00 0.00 C+0 HETATM 61 O UNK 0 11.389 -4.640 -0.719 0.00 0.00 O+0 HETATM 62 C UNK 0 11.050 -2.297 -0.620 0.00 0.00 C+0 HETATM 63 C UNK 0 11.559 -1.024 -0.514 0.00 0.00 C+0 HETATM 64 N UNK 0 10.779 0.071 -0.538 0.00 0.00 N+1 HETATM 65 N UNK 0 4.230 -2.093 -0.110 0.00 0.00 N+0 HETATM 66 C UNK 0 -8.729 0.323 0.343 0.00 0.00 C+0 HETATM 67 O UNK 0 -8.644 0.912 1.458 0.00 0.00 O+0 HETATM 68 N UNK 0 -9.817 0.619 -0.503 0.00 0.00 N+0 HETATM 69 C UNK 0 -10.875 1.596 -0.133 0.00 0.00 C+0 HETATM 70 C UNK 0 -10.547 2.860 -0.856 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.377 4.058 -0.743 0.00 0.00 C+0 HETATM 72 C UNK 0 -12.766 4.058 -1.255 0.00 0.00 C+0 HETATM 73 N UNK 0 -13.309 5.404 -1.003 0.00 0.00 N+0 HETATM 74 O UNK 0 -13.196 6.403 -1.906 0.00 0.00 O+0 HETATM 75 C UNK 0 -13.976 5.680 0.221 0.00 0.00 C+0 HETATM 76 O UNK 0 -14.078 4.740 1.063 0.00 0.00 O+0 HETATM 77 C UNK 0 -12.173 1.055 -0.493 0.00 0.00 C+0 HETATM 78 O UNK 0 -12.288 0.513 -1.645 0.00 0.00 O+0 HETATM 79 N UNK 0 -13.351 1.055 0.314 0.00 0.00 N+0 HETATM 80 C UNK 0 -14.595 0.477 -0.130 0.00 0.00 C+0 HETATM 81 C UNK 0 -15.645 0.628 0.893 0.00 0.00 C+0 HETATM 82 O UNK 0 -15.480 1.190 1.990 0.00 0.00 O+0 HETATM 83 O UNK 0 -16.906 0.099 0.604 0.00 0.00 O+0 HETATM 84 H UNK 0 -11.779 -2.613 -1.317 0.00 0.00 H+0 HETATM 85 H UNK 0 -12.538 -1.927 0.168 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.209 -3.769 -0.231 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.246 -2.440 -1.494 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.131 -2.618 -0.398 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.816 -2.378 1.233 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.497 -0.485 -1.123 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.477 -0.565 1.675 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.656 1.214 0.164 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.628 0.233 2.254 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.944 -0.933 2.364 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.537 1.074 2.701 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.157 0.986 3.801 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.807 3.800 3.865 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.907 4.429 2.204 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.177 -0.772 -1.304 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.320 -0.946 -1.559 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.364 -2.933 -2.604 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.032 -2.427 -2.325 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.652 -4.718 -2.466 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.493 -4.838 -1.166 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.548 -4.677 -1.038 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.446 -5.996 -0.678 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.108 -6.220 1.732 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.291 -3.444 2.496 0.00 0.00 H+0 HETATM 109 H UNK 0 0.277 -2.602 0.825 0.00 0.00 H+0 HETATM 110 H UNK 0 2.828 -3.372 0.870 0.00 0.00 H+0 HETATM 111 H UNK 0 2.849 -0.356 1.234 0.00 0.00 H+0 HETATM 112 H UNK 0 1.787 -1.523 2.113 0.00 0.00 H+0 HETATM 113 H UNK 0 4.098 -0.502 3.098 0.00 0.00 H+0 HETATM 114 H UNK 0 3.664 -2.228 3.498 0.00 0.00 H+0 HETATM 115 H UNK 0 7.313 -2.892 1.186 0.00 0.00 H+0 HETATM 116 H UNK 0 7.538 -4.242 -0.811 0.00 0.00 H+0 HETATM 117 H UNK 0 5.898 -4.565 -0.050 0.00 0.00 H+0 HETATM 118 H UNK 0 6.575 -3.361 -2.424 0.00 0.00 H+0 HETATM 119 H UNK 0 7.134 -1.283 -1.400 0.00 0.00 H+0 HETATM 120 H UNK 0 9.170 0.954 0.297 0.00 0.00 H+0 HETATM 121 H UNK 0 7.739 0.808 -1.704 0.00 0.00 H+0 HETATM 122 H UNK 0 9.301 0.518 -2.670 0.00 0.00 H+0 HETATM 123 H UNK 0 9.622 2.726 -2.483 0.00 0.00 H+0 HETATM 124 H UNK 0 8.406 2.915 -1.183 0.00 0.00 H+0 HETATM 125 H UNK 0 10.509 3.228 -0.045 0.00 0.00 H+0 HETATM 126 H UNK 0 12.401 3.696 -0.431 0.00 0.00 H+0 HETATM 127 H UNK 0 14.051 5.327 0.612 0.00 0.00 H+0 HETATM 128 H UNK 0 14.679 5.175 -1.057 0.00 0.00 H+0 HETATM 129 H UNK 0 16.354 4.595 1.418 0.00 0.00 H+0 HETATM 130 H UNK 0 16.843 4.470 -0.368 0.00 0.00 H+0 HETATM 131 H UNK 0 16.895 7.523 -1.310 0.00 0.00 H+0 HETATM 132 H UNK 0 14.567 0.580 -0.246 0.00 0.00 H+0 HETATM 133 H UNK 0 14.859 -1.802 -0.319 0.00 0.00 H+0 HETATM 134 H UNK 0 13.713 -5.220 -0.590 0.00 0.00 H+0 HETATM 135 H UNK 0 10.394 -4.758 -0.786 0.00 0.00 H+0 HETATM 136 H UNK 0 9.991 -2.412 -0.739 0.00 0.00 H+0 HETATM 137 H UNK 0 4.310 -1.879 -1.094 0.00 0.00 H+0 HETATM 138 H UNK 0 -9.930 0.165 -1.425 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.776 1.767 0.941 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.366 2.633 -1.963 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.489 3.172 -0.538 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.826 4.890 -1.296 0.00 0.00 H+0 HETATM 143 H UNK 0 -11.337 4.457 0.327 0.00 0.00 H+0 HETATM 144 H UNK 0 -13.436 3.294 -0.916 0.00 0.00 H+0 HETATM 145 H UNK 0 -12.768 3.982 -2.392 0.00 0.00 H+0 HETATM 146 H UNK 0 -13.118 7.286 -1.484 0.00 0.00 H+0 HETATM 147 H UNK 0 -14.389 6.642 0.457 0.00 0.00 H+0 HETATM 148 H UNK 0 -13.306 1.486 1.254 0.00 0.00 H+0 HETATM 149 H UNK 0 -14.482 -0.606 -0.391 0.00 0.00 H+0 HETATM 150 H UNK 0 -14.902 1.017 -1.062 0.00 0.00 H+0 HETATM 151 H UNK 0 -17.389 0.343 -0.250 0.00 0.00 H+0 CONECT 1 2 84 85 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 86 87 CONECT 5 4 6 88 89 CONECT 6 5 7 66 90 CONECT 7 6 8 91 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 16 92 CONECT 11 10 12 93 94 CONECT 12 11 13 95 96 CONECT 13 12 14 15 CONECT 14 13 97 98 CONECT 15 13 CONECT 16 10 17 99 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 27 100 CONECT 20 19 21 101 102 CONECT 21 20 22 103 104 CONECT 22 21 23 105 106 CONECT 23 22 24 25 CONECT 24 23 107 CONECT 25 23 26 108 CONECT 26 25 CONECT 27 19 28 109 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 65 110 CONECT 31 30 32 111 112 CONECT 32 31 33 113 114 CONECT 33 32 34 CONECT 34 33 35 65 CONECT 35 34 36 38 115 CONECT 36 35 37 116 117 CONECT 37 36 118 CONECT 38 35 39 119 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 64 120 CONECT 42 41 43 121 122 CONECT 43 42 44 123 124 CONECT 44 43 45 125 CONECT 45 44 46 64 CONECT 46 45 47 55 CONECT 47 46 48 126 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 127 128 CONECT 51 50 52 129 130 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 131 CONECT 55 46 56 132 CONECT 56 55 57 63 CONECT 57 56 58 133 CONECT 58 57 59 60 CONECT 59 58 134 CONECT 60 58 61 62 CONECT 61 60 135 CONECT 62 60 63 136 CONECT 63 62 64 56 CONECT 64 63 41 45 CONECT 65 34 30 137 CONECT 66 6 67 68 CONECT 67 66 CONECT 68 66 69 138 CONECT 69 68 70 77 139 CONECT 70 69 71 140 141 CONECT 71 70 72 142 143 CONECT 72 71 73 144 145 CONECT 73 72 74 75 CONECT 74 73 146 CONECT 75 73 76 147 CONECT 76 75 CONECT 77 69 78 79 CONECT 78 77 CONECT 79 77 80 148 CONECT 80 79 81 149 150 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 151 CONECT 84 1 CONECT 85 1 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 5 CONECT 90 6 CONECT 91 7 CONECT 92 10 CONECT 93 11 CONECT 94 11 CONECT 95 12 CONECT 96 12 CONECT 97 14 CONECT 98 14 CONECT 99 16 CONECT 100 19 CONECT 101 20 CONECT 102 20 CONECT 103 21 CONECT 104 21 CONECT 105 22 CONECT 106 22 CONECT 107 24 CONECT 108 25 CONECT 109 27 CONECT 110 30 CONECT 111 31 CONECT 112 31 CONECT 113 32 CONECT 114 32 CONECT 115 35 CONECT 116 36 CONECT 117 36 CONECT 118 37 CONECT 119 38 CONECT 120 41 CONECT 121 42 CONECT 122 42 CONECT 123 43 CONECT 124 43 CONECT 125 44 CONECT 126 47 CONECT 127 50 CONECT 128 50 CONECT 129 51 CONECT 130 51 CONECT 131 54 CONECT 132 55 CONECT 133 57 CONECT 134 59 CONECT 135 61 CONECT 136 62 CONECT 137 65 CONECT 138 68 CONECT 139 69 CONECT 140 70 CONECT 141 70 CONECT 142 71 CONECT 143 71 CONECT 144 72 CONECT 145 72 CONECT 146 74 CONECT 147 75 CONECT 148 79 CONECT 149 80 CONECT 150 80 CONECT 151 83 MASTER 0 0 0 0 0 0 0 0 151 0 308 0 END SMILES for NP0013185 (Pyoverdin)[H]ON(C([H])=O)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@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])[C@]([H])(N([H])C(=O)[C@@]1([H])[N+]2=C3C([H])=C(O[H])C(O[H])=C([H])C3=C([H])C(N([H])C(=O)C([H])([H])C([H])([H])C(=O)O[H])=C2N([H])C([H])([H])C1([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C([H])=O)C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])C([H])([H])C(=O)O[H] INCHI for NP0013185 (Pyoverdin)InChI=1S/C48H67N15O20/c49-36(69)7-5-27(45(78)56-25(3-1-15-61(82)22-65)43(76)53-20-40(74)75)59-46(79)28(6-8-37(50)70)58-44(77)26(4-2-16-62(83)23-66)57-47(80)29-11-13-51-41(55-29)31(21-64)60-48(81)32-12-14-52-42-30(54-38(71)9-10-39(72)73)17-24-18-34(67)35(68)19-33(24)63(32)42/h17-19,22-23,25-29,31-32,64,82-83H,1-16,20-21H2,(H16,49,50,51,52,53,54,55,56,57,58,59,60,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81)/p+1/t25-,26-,27-,28+,29-,31+,32-/m0/s1 3D Structure for NP0013185 (Pyoverdin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H68N15O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1175.1560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1174.47596 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1-{[(1S)-1-[(6S)-6-{[(1S)-1-{[(1R)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}-1,4,5,6-tetrahydropyrimidin-2-yl]-2-hydroxyethyl]carbamoyl}-5-(3-carboxypropanamido)-8,9-dihydroxy-1H,2H,3H,4H-11alambda5-pyrimido[1,2-a]quinolin-11a-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1-{[(1S)-1-[(4S)-4-{[(1S)-1-{[(1R)-3-carbamoyl-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-(carboxymethylcarbamoyl)-4-(N-hydroxyformamido)butyl]carbamoyl}propyl]carbamoyl}propyl]carbamoyl}-4-(N-hydroxyformamido)butyl]carbamoyl}-3,4,5,6-tetrahydropyrimidin-2-yl]-2-hydroxyethyl]carbamoyl}-5-(3-carboxypropanamido)-8,9-dihydroxy-1H,2H,3H,4H-11alambda5-pyrimido[1,2-a]quinolin-11a-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | NC(=O)CCC(NC(=O)C(CCCN(O)C=O)NC(=O)C1CCN=C(N1)C(CO)NC(=O)[C@@H]1CCNC2=C(NC(=O)CCC(O)=O)C=C3C=C(O)C(O)=CC3=[N+]12)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN(O)C=O)C(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H67N15O20/c49-36(69)7-5-27(45(78)56-25(3-1-15-61(82)22-65)43(76)53-20-40(74)75)59-46(79)28(6-8-37(50)70)58-44(77)26(4-2-16-62(83)23-66)57-47(80)29-11-13-51-41(55-29)31(21-64)60-48(81)32-12-14-52-42-30(54-38(71)9-10-39(72)73)17-24-18-34(67)35(68)19-33(24)63(32)42/h17-19,22-23,25-29,31-32,64,82-83H,1-16,20-21H2,(H16,49,50,51,52,53,54,55,56,57,58,59,60,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81)/p+1/t25?,26?,27?,28?,29?,31?,32-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NTMRGNGSPRGFGC-RAVWKCBISA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA014047 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443814 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586998 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
