Showing NP-Card for Chenopodin (NP0084696)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:22:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:22:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0084696 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chenopodin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chenopodin is found in Chenopodium quinoa . Based on a literature review very few articles have been published on (4S)-4-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2R)-2-{[(2S,3S)-2-{[(2S,3R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-4-methylpentylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}-4-carboxy-1-hydroxybutylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-sulfanylpropylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxypropylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxyethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-carboxyethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}-2-(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0084696 (Chenopodin)
Mrv1652304292207222D
156156 0 0 1 0 999 V2000
-7.3719 -35.5837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6427 -35.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9439 -35.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2147 -35.2505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5160 -35.6890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5463 -36.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8475 -36.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1184 -36.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 -37.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7868 -35.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0880 -35.7416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3588 -35.3557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3284 -34.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5992 -34.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5689 -33.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2677 -32.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8397 -32.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6600 -35.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 -35.4083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2320 -35.8469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2624 -36.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 -37.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4060 -37.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 -38.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 -38.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 -35.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 -35.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9251 -35.5136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9555 -34.6891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6847 -34.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2567 -34.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6239 -35.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3531 -35.5662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0519 -36.0047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0215 -36.8292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7203 -37.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6899 -38.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2923 -37.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 -35.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4799 -36.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2090 -35.6715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2394 -34.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9686 -34.4611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.9078 -36.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6370 -35.7241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3358 -36.1626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3054 -36.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0042 -37.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0650 -35.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7638 -36.2152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4929 -35.8293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5233 -35.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1917 -36.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9209 -35.8820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6197 -36.3205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5893 -37.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8602 -37.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8298 -38.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1006 -38.7412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0702 -39.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7690 -40.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3410 -39.9515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3489 -35.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0477 -36.3731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7769 -35.9872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8072 -35.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5364 -34.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5668 -33.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2352 -35.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4757 -36.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2048 -36.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9036 -36.4784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8733 -37.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5720 -37.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6328 -36.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3316 -36.5310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0608 -36.1451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0912 -35.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8203 -34.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8507 -34.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1519 -33.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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19.7596 -36.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4888 -36.1977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.1876 -36.6362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.1572 -37.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8560 -37.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8256 -38.7236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.5851 -37.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9167 -36.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6155 -36.6889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.3447 -36.3029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.3751 -35.4785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.1043 -35.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1346 -34.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6763 -35.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0435 -36.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7727 -36.3556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.4715 -36.7941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.4411 -37.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1399 -38.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8691 -37.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1095 -38.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2006 -36.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8994 -36.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.6286 -36.4608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.3274 -36.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0566 -36.5134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1730 -35.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9857 -35.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3716 -36.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7974 -36.8765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
29.9391 -37.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7138 -37.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.3468 -37.4438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
31.2051 -36.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8381 -36.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.1215 -37.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7545 -37.1984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.5292 -37.4821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
34.1622 -36.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9369 -37.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5699 -36.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3446 -36.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9776 -36.4622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.6709 -38.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4456 -38.5785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.5873 -39.3912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
33.9543 -39.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3620 -39.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5037 -40.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.9950 -39.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.0379 -38.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.2632 -38.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.3061 -38.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.2970 -37.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.6590 -35.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9602 -35.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2310 -35.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9906 -34.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7406 -35.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0131 -37.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9471 -35.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7292 -37.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6632 -35.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4453 -37.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3793 -35.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1614 -37.0923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.8774 -36.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8114 -34.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6904 -36.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7564 -34.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9743 -36.4608 0.0000 O 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
5 4 1 6 0 0 0
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6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
5 10 1 0 0 0 0
10 11 1 0 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
12 18 1 0 0 0 0
18 19 1 0 0 0 0
20 19 1 6 0 0 0
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21 22 1 0 0 0 0
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23 24 1 0 0 0 0
23 25 2 0 0 0 0
20 26 1 0 0 0 0
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28 27 1 1 0 0 0
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55 56 1 0 0 0 0
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60 62 2 0 0 0 0
55 63 1 0 0 0 0
63 64 1 0 0 0 0
65 64 1 1 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
65 70 1 0 0 0 0
70 71 1 0 0 0 0
72 71 1 6 0 0 0
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72 75 1 0 0 0 0
75 76 1 0 0 0 0
77 76 1 1 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 2 0 0 0 0
77 83 1 0 0 0 0
83 84 1 0 0 0 0
85 84 1 6 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 2 0 0 0 0
85 90 1 0 0 0 0
90 91 1 0 0 0 0
92 91 1 1 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
93 96 1 1 0 0 0
92 97 1 0 0 0 0
97 98 1 0 0 0 0
99 98 1 6 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
101103 2 0 0 0 0
99104 1 0 0 0 0
104105 1 0 0 0 0
106105 1 1 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
108112 1 0 0 0 0
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120119 1 1 0 0 0
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121122 1 0 0 0 0
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120126 1 0 0 0 0
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127128 1 0 0 0 0
128129 1 6 0 0 0
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130131 1 0 0 0 0
130132 2 0 0 0 0
126133 2 0 0 0 0
118134 2 0 0 0 0
113135 2 0 0 0 0
107136 2 0 0 0 0
106137 1 0 0 0 0
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10155 2 0 0 0 0
3156 2 0 0 0 0
M END
3D MOL for NP0084696 (Chenopodin)
RDKit 3D
310310 0 0 0 0 0 0 0 0999 V2000
2.5576 -2.4316 -6.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1760 -3.2163 -6.4008 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 -4.0356 -5.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3417 -3.8647 -5.8294 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3858 -5.0906 -5.0230 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1745 -6.0487 -4.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1816 -6.9140 -3.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6498 -7.9754 -2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4519 -7.5966 -1.4294 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5573 -8.8429 -0.5493 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3439 -9.2347 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2659 -8.6380 -0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2606 -10.3939 1.0339 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3219 -11.7112 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9290 -10.1868 1.7253 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9113 -9.2717 2.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 -8.6813 3.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3566 -8.8988 3.5178 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5592 -9.3039 2.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7223 -8.8774 3.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3285 -7.4987 3.6816 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5731 -6.6868 4.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 -7.1373 5.8931 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4269 -5.2064 4.6455 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0679 -4.9289 4.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 -5.5308 5.6826 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7491 -4.3899 5.7701 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5738 -3.2493 5.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 -3.0388 4.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8469 -2.3688 6.7840 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7732 -1.2725 6.5073 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5972 -0.3203 5.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 -0.4564 4.6950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5298 0.8105 5.2854 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0171 1.0595 3.9650 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 1.8105 2.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3501 2.3396 3.0562 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1922 2.0082 1.6333 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2077 0.9888 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0719 0.9669 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4788 0.7098 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3286 0.2874 -1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2391 0.9469 -2.2409 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4091 2.5419 0.5983 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2158 2.0184 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7279 0.9013 0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4616 2.6738 -1.0392 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1940 2.8389 -2.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4366 3.6195 -2.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9880 3.7419 -3.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0257 4.4015 -3.9457 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3350 3.1359 -4.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2143 1.8955 -1.2992 N 0 0 0 0 0 0 0 0 0 0 0 0
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146147 2 0
146148 1 0
148149 1 0
149150 1 0
149151 1 0
151153 1 0
151152 2 0
130126 1 0
157308 1 0
157309 1 0
157310 1 0
156306 1 0
156307 1 0
154302 1 1
155303 1 0
155304 1 0
155305 1 0
107261 1 6
106260 1 0
99255 1 6
100256 1 0
100257 1 0
102258 1 0
102259 1 0
98254 1 0
90248 1 1
91249 1 0
91250 1 0
92251 1 0
92252 1 0
95253 1 0
89247 1 0
84243 1 1
85244 1 0
85245 1 0
86246 1 0
83242 1 0
76232 1 1
77233 1 0
77234 1 0
78235 1 1
79236 1 0
79237 1 0
79238 1 0
80239 1 0
80240 1 0
80241 1 0
75231 1 0
9167 1 6
8165 1 0
8166 1 0
7163 1 0
7164 1 0
6161 1 0
6162 1 0
5160 1 0
4158 1 0
4159 1 0
2 1 1 0
10168 1 0
13169 1 1
14170 1 0
14171 1 0
14172 1 0
15173 1 0
18174 1 1
19175 1 0
19176 1 0
20177 1 0
21178 1 0
24179 1 6
25180 1 0
25181 1 0
26182 1 0
27183 1 0
30184 1 1
31185 1 0
34186 1 1
35187 1 0
38188 1 1
39189 1 0
39190 1 0
40191 1 0
40192 1 0
43193 1 0
44194 1 0
47195 1 1
48196 1 0
48197 1 0
49198 1 0
49199 1 0
52200 1 0
53201 1 0
56202 1 6
57203 1 0
57204 1 0
58205 1 6
59206 1 0
59207 1 0
59208 1 0
60209 1 0
60210 1 0
60211 1 0
61212 1 0
64213 1 0
64214 1 0
65215 1 0
65216 1 0
66217 1 1
67218 1 0
67219 1 0
67220 1 0
68221 1 0
69222 1 1
70223 1 0
70224 1 0
70225 1 0
71226 1 0
71227 1 0
72228 1 0
72229 1 0
72230 1 0
110262 1 0
111263 1 1
112264 1 0
112265 1 0
115266 1 0
118267 1 0
119268 1 6
120269 1 0
120270 1 0
123271 1 0
127272 1 0
127273 1 0
128274 1 0
128275 1 0
129276 1 0
129277 1 0
130278 1 6
133279 1 0
134280 1 6
135281 1 0
135282 1 0
136283 1 0
139284 1 0
140285 1 6
141286 1 0
141287 1 0
142288 1 0
142289 1 0
143290 1 0
143291 1 0
144292 1 0
144293 1 0
145294 1 0
145295 1 0
148296 1 0
149297 1 6
150298 1 0
150299 1 0
150300 1 0
153301 1 0
M END
3D SDF for NP0084696 (Chenopodin)
Mrv1652304292207222D
156156 0 0 1 0 999 V2000
-7.3719 -35.5837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6427 -35.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9439 -35.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2147 -35.2505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5160 -35.6890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5463 -36.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8475 -36.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1184 -36.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 -37.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7868 -35.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0880 -35.7416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3588 -35.3557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3284 -34.5313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5992 -34.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5689 -33.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2677 -32.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8397 -32.9350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6600 -35.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 -35.4083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2320 -35.8469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2624 -36.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4364 -37.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4060 -37.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3232 -38.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 -38.3728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4971 -35.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 -35.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9251 -35.5136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9555 -34.6891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6847 -34.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2567 -34.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6239 -35.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3531 -35.5662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0519 -36.0047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0215 -36.8292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7203 -37.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6899 -38.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2923 -37.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 -35.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4799 -36.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2090 -35.6715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2394 -34.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9686 -34.4611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.9078 -36.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6370 -35.7241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3358 -36.1626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3054 -36.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0042 -37.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0650 -35.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7638 -36.2152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4929 -35.8293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5233 -35.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1917 -36.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9209 -35.8820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6197 -36.3205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5893 -37.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8602 -37.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8298 -38.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1006 -38.7412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0702 -39.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7690 -40.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3410 -39.9515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3489 -35.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0477 -36.3731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.7769 -35.9872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8072 -35.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5364 -34.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5668 -33.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2352 -35.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4757 -36.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2048 -36.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9036 -36.4784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8733 -37.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5720 -37.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6328 -36.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3316 -36.5310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.0608 -36.1451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0912 -35.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8203 -34.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8507 -34.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1519 -33.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5799 -33.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7596 -36.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4888 -36.1977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.1876 -36.6362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.1572 -37.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8560 -37.8992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8256 -38.7236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.5851 -37.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9167 -36.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6155 -36.6889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.3447 -36.3029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.3751 -35.4785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.1043 -35.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1346 -34.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6763 -35.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0435 -36.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7727 -36.3556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.4715 -36.7941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.4411 -37.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1399 -38.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8691 -37.6712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1095 -38.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2006 -36.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8994 -36.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.6286 -36.4608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.3274 -36.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0566 -36.5134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1730 -35.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9857 -35.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3716 -36.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7974 -36.8765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
29.9391 -37.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7138 -37.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.3468 -37.4438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
31.2051 -36.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8381 -36.1020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.1215 -37.7275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7545 -37.1984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.5292 -37.4821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
34.1622 -36.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9369 -37.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5699 -36.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3446 -36.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9776 -36.4622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.6709 -38.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4456 -38.5785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.5873 -39.3912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
33.9543 -39.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3620 -39.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5037 -40.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.9950 -39.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.0379 -38.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.2632 -38.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.3061 -38.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.2970 -37.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.6590 -35.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9602 -35.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2310 -35.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9906 -34.3734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7406 -35.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0131 -37.5659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9471 -35.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7292 -37.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6632 -35.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4453 -37.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3793 -35.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1614 -37.0923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0954 -34.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8774 -36.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8114 -34.7944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5935 -36.7766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5275 -34.6365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6904 -36.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7564 -34.4786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9743 -36.4608 0.0000 O 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
5 4 1 6 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
5 10 1 0 0 0 0
10 11 1 0 0 0 0
12 11 1 1 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
12 18 1 0 0 0 0
18 19 1 0 0 0 0
20 19 1 6 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 2 0 0 0 0
20 26 1 0 0 0 0
26 27 1 0 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 1 0 0 0
29 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 1 0 0 0 0
34 33 1 6 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 6 0 0 0
34 39 1 0 0 0 0
39 40 1 0 0 0 0
41 40 1 1 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
41 44 1 0 0 0 0
44 45 1 0 0 0 0
46 45 1 6 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
46 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 1 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
55 54 1 6 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 2 0 0 0 0
55 63 1 0 0 0 0
63 64 1 0 0 0 0
65 64 1 1 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
65 70 1 0 0 0 0
70 71 1 0 0 0 0
72 71 1 6 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
72 75 1 0 0 0 0
75 76 1 0 0 0 0
77 76 1 1 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 2 0 0 0 0
77 83 1 0 0 0 0
83 84 1 0 0 0 0
85 84 1 6 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 2 0 0 0 0
85 90 1 0 0 0 0
90 91 1 0 0 0 0
92 91 1 1 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
93 96 1 1 0 0 0
92 97 1 0 0 0 0
97 98 1 0 0 0 0
99 98 1 6 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
101103 2 0 0 0 0
99104 1 0 0 0 0
104105 1 0 0 0 0
106105 1 1 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
108112 1 0 0 0 0
112113 1 1 0 0 0
113114 1 0 0 0 0
115114 1 1 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
115118 1 0 0 0 0
118119 1 0 0 0 0
120119 1 1 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
120126 1 0 0 0 0
126127 1 0 0 0 0
127128 1 0 0 0 0
128129 1 6 0 0 0
128130 1 0 0 0 0
130131 1 0 0 0 0
130132 2 0 0 0 0
126133 2 0 0 0 0
118134 2 0 0 0 0
113135 2 0 0 0 0
107136 2 0 0 0 0
106137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
138140 2 0 0 0 0
104141 2 0 0 0 0
97142 2 0 0 0 0
90143 2 0 0 0 0
83144 2 0 0 0 0
75145 2 0 0 0 0
70146 2 0 0 0 0
63147 2 0 0 0 0
53148 2 0 0 0 0
49149 2 0 0 0 0
44150 2 0 0 0 0
39151 2 0 0 0 0
32152 2 0 0 0 0
26153 2 0 0 0 0
18154 2 0 0 0 0
10155 2 0 0 0 0
3156 2 0 0 0 0
M END
> <DATABASE_ID>
NP0084696
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C92H154N26O37S/c1-12-42(7)69(87(150)109-55(33-67(131)132)80(143)110-56(34-68(133)134)90(153)118-29-17-20-61(118)86(149)113-59(38-121)84(147)103-47(18-14-15-27-93)73(136)100-45(10)91(154)155)115-81(144)54(32-62(95)123)108-76(139)50(22-25-65(127)128)106-83(146)58(37-120)111-79(142)53(31-41(5)6)107-74(137)48(19-16-28-98-92(96)97)102-72(135)44(9)99-82(145)57(36-119)112-85(148)60(39-156)114-88(151)70(43(8)13-2)116-89(152)71(46(11)122)117-77(140)51(23-26-66(129)130)104-75(138)49(21-24-64(125)126)105-78(141)52(30-40(3)4)101-63(124)35-94/h40-61,69-71,119-122,156H,12-39,93-94H2,1-11H3,(H2,95,123)(H,99,145)(H,100,136)(H,101,124)(H,102,135)(H,103,147)(H,104,138)(H,105,141)(H,106,146)(H,107,137)(H,108,139)(H,109,150)(H,110,143)(H,111,142)(H,112,148)(H,113,149)(H,114,151)(H,115,144)(H,116,152)(H,117,140)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,154,155)(H4,96,97,98)/t42-,43-,44-,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,69-,70-,71-/m0/s1
> <INCHI_KEY>
FONAVKNCIBWYMG-BZZFSYQESA-N
> <FORMULA>
C92H154N26O37S
> <MOLECULAR_WEIGHT>
2248.45
> <EXACT_MASS>
2247.068891177
> <JCHEM_ACCEPTOR_COUNT>
42
> <JCHEM_ATOM_COUNT>
310
> <JCHEM_AVERAGE_POLARIZABILITY>
222.55997807634176
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
36
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxyethyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]propanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-hydroxypropanamido]butanoic acid
> <ALOGPS_LOGP>
-1.54
> <JCHEM_LOGP>
-19.34149471046956
> <ALOGPS_LOGS>
-4.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.098293834205041
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.711798054575094
> <JCHEM_PKA_STRONGEST_BASIC>
11.927624318134248
> <JCHEM_POLAR_SURFACE_AREA>
1034.960000000001
> <JCHEM_REFRACTIVITY>
545.5384
> <JCHEM_ROTATABLE_BOND_COUNT>
76
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.40e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxyethyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]propanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-hydroxypropanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0084696 (Chenopodin)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 N UNK 0 -13.761 -66.423 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 -12.400 -65.703 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.095 -66.521 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 -9.734 -65.801 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 -8.430 -66.619 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.486 -68.158 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.182 -68.977 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.821 -68.257 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.239 -70.516 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.069 -65.899 0.000 0.00 0.00 C+0 HETATM 11 N UNK 0 -5.764 -66.718 0.000 0.00 0.00 N+0 HETATM 12 C UNK 0 -4.403 -65.997 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.346 -64.458 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.985 -63.738 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.929 -62.199 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.233 -61.380 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 -1.567 -61.479 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.099 -66.816 0.000 0.00 0.00 C+0 HETATM 19 N UNK 0 -1.738 -66.096 0.000 0.00 0.00 N+0 HETATM 20 C UNK 0 -0.433 -66.914 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.490 -68.453 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.815 -69.272 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.758 -70.811 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.603 -71.531 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 2.062 -71.629 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 0.928 -66.194 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 2.232 -67.012 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 3.594 -66.292 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 3.650 -64.753 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 5.011 -64.033 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 2.346 -63.934 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.898 -67.111 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 6.259 -66.390 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 7.564 -67.209 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.507 -68.748 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.811 -69.566 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 8.755 -71.105 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.146 -69.468 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 8.925 -66.488 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 10.229 -67.307 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 11.590 -66.587 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 11.647 -65.048 0.000 0.00 0.00 C+0 HETATM 43 S UNK 0 13.008 -64.327 0.000 0.00 0.00 S+0 HETATM 44 C UNK 0 12.895 -67.405 0.000 0.00 0.00 C+0 HETATM 45 N UNK 0 14.256 -66.685 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 15.560 -67.504 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 15.503 -69.042 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 16.808 -69.861 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 16.921 -66.783 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 18.226 -67.602 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 19.587 -66.881 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 19.644 -65.342 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 20.891 -67.700 0.000 0.00 0.00 C+0 HETATM 54 N UNK 0 22.252 -66.980 0.000 0.00 0.00 N+0 HETATM 55 C UNK 0 23.557 -67.798 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 23.500 -69.337 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 22.139 -70.058 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 22.082 -71.597 0.000 0.00 0.00 C+0 HETATM 59 N UNK 0 20.721 -72.317 0.000 0.00 0.00 N+0 HETATM 60 C UNK 0 20.664 -73.856 0.000 0.00 0.00 C+0 HETATM 61 N UNK 0 21.969 -74.674 0.000 0.00 0.00 N+0 HETATM 62 N UNK 0 19.303 -74.576 0.000 0.00 0.00 N+0 HETATM 63 C UNK 0 24.918 -67.078 0.000 0.00 0.00 C+0 HETATM 64 N UNK 0 26.222 -67.896 0.000 0.00 0.00 N+0 HETATM 65 C UNK 0 27.583 -67.176 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 27.640 -65.637 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 29.001 -64.917 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 29.058 -63.378 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 30.306 -65.735 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 28.888 -67.995 0.000 0.00 0.00 C+0 HETATM 71 N UNK 0 30.249 -67.274 0.000 0.00 0.00 N+0 HETATM 72 C UNK 0 31.553 -68.093 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 31.497 -69.632 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 32.801 -70.450 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 32.915 -67.373 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 34.219 -68.191 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 35.580 -67.471 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 35.637 -65.932 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 36.998 -65.211 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 37.055 -63.673 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 35.750 -62.854 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 38.416 -62.952 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 36.885 -68.289 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 38.246 -67.569 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 39.550 -68.388 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 39.493 -69.927 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 40.798 -70.745 0.000 0.00 0.00 C+0 HETATM 88 N UNK 0 40.741 -72.284 0.000 0.00 0.00 N+0 HETATM 89 O UNK 0 42.159 -70.025 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 40.911 -67.667 0.000 0.00 0.00 C+0 HETATM 91 N UNK 0 42.216 -68.486 0.000 0.00 0.00 N+0 HETATM 92 C UNK 0 43.577 -67.765 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 43.633 -66.227 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 44.995 -65.506 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 45.051 -63.967 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 42.329 -65.408 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 44.881 -68.584 0.000 0.00 0.00 C+0 HETATM 98 N UNK 0 46.242 -67.864 0.000 0.00 0.00 N+0 HETATM 99 C UNK 0 47.547 -68.682 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 47.490 -70.221 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 48.794 -71.040 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 50.156 -70.320 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 48.738 -72.579 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 48.908 -67.962 0.000 0.00 0.00 C+0 HETATM 105 N UNK 0 50.212 -68.781 0.000 0.00 0.00 N+0 HETATM 106 C UNK 0 51.573 -68.060 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 52.878 -68.879 0.000 0.00 0.00 C+0 HETATM 108 N UNK 0 54.239 -68.158 0.000 0.00 0.00 N+0 HETATM 109 C UNK 0 54.456 -66.634 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 55.973 -66.369 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 56.694 -67.730 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 55.622 -68.836 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 55.886 -70.353 0.000 0.00 0.00 C+0 HETATM 114 N UNK 0 57.332 -70.883 0.000 0.00 0.00 N+0 HETATM 115 C UNK 0 58.514 -69.895 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 58.250 -68.378 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 59.431 -67.390 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 59.960 -70.425 0.000 0.00 0.00 C+0 HETATM 119 N UNK 0 61.142 -69.437 0.000 0.00 0.00 N+0 HETATM 120 C UNK 0 62.588 -69.967 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 63.769 -68.979 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 65.216 -69.508 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 66.397 -68.521 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 67.843 -69.050 0.000 0.00 0.00 C+0 HETATM 125 N UNK 0 69.025 -68.063 0.000 0.00 0.00 N+0 HETATM 126 C UNK 0 62.852 -71.484 0.000 0.00 0.00 C+0 HETATM 127 N UNK 0 64.298 -72.013 0.000 0.00 0.00 N+0 HETATM 128 C UNK 0 64.563 -73.530 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 63.381 -74.518 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 66.009 -74.060 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 66.274 -75.577 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 67.191 -73.072 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 61.671 -72.471 0.000 0.00 0.00 O+0 HETATM 134 O UNK 0 60.225 -71.942 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 54.705 -71.341 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 52.821 -70.418 0.000 0.00 0.00 O+0 HETATM 137 C UNK 0 51.630 -66.521 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 50.326 -65.703 0.000 0.00 0.00 C+0 HETATM 139 O UNK 0 48.965 -66.423 0.000 0.00 0.00 O+0 HETATM 140 O UNK 0 50.382 -64.164 0.000 0.00 0.00 O+0 HETATM 141 O UNK 0 48.049 -66.684 0.000 0.00 0.00 O+0 HETATM 142 O UNK 0 44.824 -70.123 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 40.968 -66.128 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 36.828 -69.828 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 32.971 -65.834 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 28.831 -69.534 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 24.975 -65.539 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 20.835 -69.239 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 16.978 -65.244 0.000 0.00 0.00 O+0 HETATM 150 O UNK 0 12.838 -68.944 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 8.981 -64.950 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 4.841 -68.650 0.000 0.00 0.00 O+0 HETATM 153 O UNK 0 0.985 -64.655 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 -3.155 -68.355 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 -7.012 -64.360 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 -11.152 -68.060 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 156 CONECT 4 3 5 CONECT 5 4 6 10 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 CONECT 10 5 11 155 CONECT 11 10 12 CONECT 12 11 13 18 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 CONECT 18 12 19 154 CONECT 19 18 20 CONECT 20 19 21 26 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 CONECT 26 20 27 153 CONECT 27 26 28 CONECT 28 27 29 32 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 CONECT 32 28 33 152 CONECT 33 32 34 CONECT 34 33 35 39 CONECT 35 34 36 38 CONECT 36 35 37 CONECT 37 36 CONECT 38 35 CONECT 39 34 40 151 CONECT 40 39 41 CONECT 41 40 42 44 CONECT 42 41 43 CONECT 43 42 CONECT 44 41 45 150 CONECT 45 44 46 CONECT 46 45 47 49 CONECT 47 46 48 CONECT 48 47 CONECT 49 46 50 149 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 148 CONECT 54 53 55 CONECT 55 54 56 63 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 55 64 147 CONECT 64 63 65 CONECT 65 64 66 70 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 CONECT 70 65 71 146 CONECT 71 70 72 CONECT 72 71 73 75 CONECT 73 72 74 CONECT 74 73 CONECT 75 72 76 145 CONECT 76 75 77 CONECT 77 76 78 83 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 77 84 144 CONECT 84 83 85 CONECT 85 84 86 90 CONECT 86 85 87 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 CONECT 90 85 91 143 CONECT 91 90 92 CONECT 92 91 93 97 CONECT 93 92 94 96 CONECT 94 93 95 CONECT 95 94 CONECT 96 93 CONECT 97 92 98 142 CONECT 98 97 99 CONECT 99 98 100 104 CONECT 100 99 101 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 CONECT 104 99 105 141 CONECT 105 104 106 CONECT 106 105 107 137 CONECT 107 106 108 136 CONECT 108 107 109 112 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 108 113 CONECT 113 112 114 135 CONECT 114 113 115 CONECT 115 114 116 118 CONECT 116 115 117 CONECT 117 116 CONECT 118 115 119 134 CONECT 119 118 120 CONECT 120 119 121 126 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 CONECT 126 120 127 133 CONECT 127 126 128 CONECT 128 127 129 130 CONECT 129 128 CONECT 130 128 131 132 CONECT 131 130 CONECT 132 130 CONECT 133 126 CONECT 134 118 CONECT 135 113 CONECT 136 107 CONECT 137 106 138 CONECT 138 137 139 140 CONECT 139 138 CONECT 140 138 CONECT 141 104 CONECT 142 97 CONECT 143 90 CONECT 144 83 CONECT 145 75 CONECT 146 70 CONECT 147 63 CONECT 148 53 CONECT 149 49 CONECT 150 44 CONECT 151 39 CONECT 152 32 CONECT 153 26 CONECT 154 18 CONECT 155 10 CONECT 156 3 MASTER 0 0 0 0 0 0 0 0 156 0 312 0 END SMILES for NP0084696 (Chenopodin)CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O INCHI for NP0084696 (Chenopodin)InChI=1S/C92H154N26O37S/c1-12-42(7)69(87(150)109-55(33-67(131)132)80(143)110-56(34-68(133)134)90(153)118-29-17-20-61(118)86(149)113-59(38-121)84(147)103-47(18-14-15-27-93)73(136)100-45(10)91(154)155)115-81(144)54(32-62(95)123)108-76(139)50(22-25-65(127)128)106-83(146)58(37-120)111-79(142)53(31-41(5)6)107-74(137)48(19-16-28-98-92(96)97)102-72(135)44(9)99-82(145)57(36-119)112-85(148)60(39-156)114-88(151)70(43(8)13-2)116-89(152)71(46(11)122)117-77(140)51(23-26-66(129)130)104-75(138)49(21-24-64(125)126)105-78(141)52(30-40(3)4)101-63(124)35-94/h40-61,69-71,119-122,156H,12-39,93-94H2,1-11H3,(H2,95,123)(H,99,145)(H,100,136)(H,101,124)(H,102,135)(H,103,147)(H,104,138)(H,105,141)(H,106,146)(H,107,137)(H,108,139)(H,109,150)(H,110,143)(H,111,142)(H,112,148)(H,113,149)(H,114,151)(H,115,144)(H,116,152)(H,117,140)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,154,155)(H4,96,97,98)/t42-,43-,44-,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,69-,70-,71-/m0/s1 3D Structure for NP0084696 (Chenopodin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C92H154N26O37S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2248.4500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2247.06889 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxyethyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]propanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-hydroxypropanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxyethyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-4-methylpentanamido]-4-carboxybutanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-3-methylpentanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]propanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-hydroxypropanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C92H154N26O37S/c1-12-42(7)69(87(150)109-55(33-67(131)132)80(143)110-56(34-68(133)134)90(153)118-29-17-20-61(118)86(149)113-59(38-121)84(147)103-47(18-14-15-27-93)73(136)100-45(10)91(154)155)115-81(144)54(32-62(95)123)108-76(139)50(22-25-65(127)128)106-83(146)58(37-120)111-79(142)53(31-41(5)6)107-74(137)48(19-16-28-98-92(96)97)102-72(135)44(9)99-82(145)57(36-119)112-85(148)60(39-156)114-88(151)70(43(8)13-2)116-89(152)71(46(11)122)117-77(140)51(23-26-66(129)130)104-75(138)49(21-24-64(125)126)105-78(141)52(30-40(3)4)101-63(124)35-94/h40-61,69-71,119-122,156H,12-39,93-94H2,1-11H3,(H2,95,123)(H,99,145)(H,100,136)(H,101,124)(H,102,135)(H,103,147)(H,104,138)(H,105,141)(H,106,146)(H,107,137)(H,108,139)(H,109,150)(H,110,143)(H,111,142)(H,112,148)(H,113,149)(H,114,151)(H,115,144)(H,116,152)(H,117,140)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,154,155)(H4,96,97,98)/t42-,43-,44-,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,69-,70-,71-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FONAVKNCIBWYMG-BZZFSYQESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00054246 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 163183854 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
