Showing NP-Card for SNA 60-367-21 (NP0061010)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 05:57:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 05:57:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0061010 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | SNA 60-367-21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | SNA 60-367-21 is found in Bacillus sp. SNA-60-367. Based on a literature review very few articles have been published on (4S)-4-{[(1S)-4-amino-1-{[(4R,7R,10R,13S,19S,22R,25R,28R)-4-[(2R)-butan-2-yl]-22-(2-carboxyethyl)-19-ethyl-6,9,12,21,24,27-hexahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,18-dioxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0¹³,¹⁷]Tetratriaconta-1(32),5,8,11,20,23,26,30,33-nonaen-28-yl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-4-{[(14R)-1-hydroxy-14-methylhexadecylidene]amino}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0061010 (SNA 60-367-21)
Mrv1652304282207572D
105108 0 0 1 0 999 V2000
-0.6947 0.2329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7743 1.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 1.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4769 2.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 2.6812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0437 3.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6301 3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1069 4.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 4.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1230 4.7402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9569 4.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9375 5.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7946 4.7794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5965 4.5218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3241 4.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8097 4.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9501 3.5369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4144 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6183 2.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3080 1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2547 0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5046 0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2292 -0.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7955 -1.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4636 -1.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2452 -1.8673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5608 -2.3530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7734 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9695 -3.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9378 -2.7501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1037 -2.6512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3147 -2.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2234 -3.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2235 -4.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5090 -5.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7945 -4.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7945 -3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5089 -3.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0801 -5.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7998 -2.4780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6061 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5483 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7420 -3.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8197 0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8757 1.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5737 4.0769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3533 3.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5092 2.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9769 4.3470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8210 5.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4446 5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2887 6.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9124 7.0474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7565 4.0769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3801 4.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2242 5.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1596 4.3470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3156 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0951 3.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2510 2.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0306 2.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6274 1.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7833 4.8871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5628 4.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7187 3.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1865 5.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9660 4.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5897 5.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3692 5.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9929 5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7724 5.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3961 5.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1756 5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.5788 5.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2024 6.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9820 6.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6056 6.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.3852 6.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0088 7.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4497 7.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9580 5.5881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3393 6.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7400 5.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9608 5.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4131 5.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0416 6.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2179 6.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 7.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1396 3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2019 3.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 1.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 -0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
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27 28 1 0 0 0 0
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30 31 1 0 0 0 0
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32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
1 36 1 0 0 0 0
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5101 1 6 0 0 0
101102 1 0 0 0 0
2103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
1105 1 0 0 0 0
M END
3D MOL for NP0061010 (SNA 60-367-21)
RDKit 3D
219222 0 0 0 0 0 0 0 0999 V2000
0.8759 3.8100 -3.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3745 4.8702 -2.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2230 5.6206 -1.6108 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5727 6.6970 -0.6984 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7768 6.9882 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3061 8.1278 -0.3944 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 6.1901 0.8917 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0203 6.6209 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6590 6.3943 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 6.8313 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7551 6.7142 -1.5524 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6351 7.3647 0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1236 6.4042 2.2703 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 5.4171 3.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9233 5.3076 3.9144 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0908 4.4631 3.6606 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8671 5.1676 4.7816 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0126 5.3043 6.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3949 6.3806 4.3842 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6009 3.2195 4.2036 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2305 2.0692 3.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5843 0.8945 3.7403 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3381 2.1663 2.2233 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2889 1.2190 2.3881 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6769 1.1008 3.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7810 1.8227 4.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7096 -0.0090 3.2860 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0286 0.4922 2.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6381 1.4925 3.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9885 1.9218 3.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8945 0.8247 3.1068 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7565 -0.6974 4.5866 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 -1.5586 4.8983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1995 -1.5326 3.8664 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2813 -2.4801 5.8809 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4444 -2.3586 7.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 -1.8011 7.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9002 -0.3623 7.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2701 -4.0699 4.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3329 -4.6602 4.0815 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 -4.5351 4.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7463 -5.5164 3.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2230 -5.8855 3.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5143 -6.8414 2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1954 -6.4069 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9654 -5.1683 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6988 -4.7648 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4994 -3.5344 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 -3.0720 -2.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9671 -2.7327 -3.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9131 -2.2793 -4.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4845 -1.9533 -5.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3357 -1.4956 -6.6156 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7966 -2.5335 -7.6175 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1760 1.8934 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 0.5710 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3614 -0.6318 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0052 -1.8791 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9528 3.1943 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2356 -0.7098 2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7280 -0.3814 2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9237 0.9670 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9687 2.3785 3.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8787 2.3778 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4688 2.6917 3.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0184 0.5232 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7865 0.0712 3.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5759 -0.4964 5.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9165 -3.4910 5.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9732 0.0941 7.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 -2.5410 6.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1077 -5.0230 5.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3252 -3.6680 4.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4423 -5.0670 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0967 -6.2593 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6949 -4.3536 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0497 -5.3671 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 -4.6049 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0559 -5.5930 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1117 -2.7055 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5605 -3.7737 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7319 -3.8705 -3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0157 -2.1799 -3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6434 -1.8362 -2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 -3.5802 -3.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5670 -1.4138 -5.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2184 -3.1460 -5.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8335 -2.8406 -5.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -1.1455 -4.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8872 -0.5617 -6.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3554 -2.2334 -7.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3624 -0.7658 -6.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7279 -0.6625 -7.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2866 -3.5065 -7.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9094 -2.6669 -7.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1572 -2.5930 -9.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4915 -2.2135 -9.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7311 -0.9368 -9.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2293 1.9807 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 2.7789 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1346 -0.8841 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5155 -2.7216 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3172 -0.4639 -2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2303 1.3576 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0422 -6.6417 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6062 -7.6445 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4134 -8.6741 -2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3827 -2.8141 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -1.1105 -3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4414 -1.6359 -4.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6233 -3.1228 -4.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5288 -4.6900 -2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5665 -5.7672 -2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5428 -5.2938 -2.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8010 -2.2857 -3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8831 6.6675 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2331 7.5043 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9264 4.6801 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7532 5.7412 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
59 58 1 0
58 56 1 0
56 57 1 0
56 55 1 0
55 54 1 0
54 53 1 0
53 52 1 0
52 51 1 0
51 50 1 0
50 49 1 0
49 48 1 0
48 47 1 0
47 46 1 0
46 45 1 0
45 44 1 0
44 42 1 0
42 43 2 0
42 41 1 0
41 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 40 1 0
38 39 2 0
35 33 1 0
33 34 2 0
33 32 1 0
32 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
27 25 1 0
25 26 2 0
25 24 1 0
24 23 1 0
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60 61 1 0
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62 63 1 0
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67 68 1 0
68 69 2 0
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78 79 1 0
79 80 1 0
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78 87 1 0
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90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
93 95 2 0
90 96 1 0
96 97 1 0
97 98 2 0
97 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 2 0
104 3 1 0
3 2 1 0
2 1 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 12 1 0
10 11 2 0
7 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 20 1 0
20 21 1 0
21 22 2 0
16 17 1 0
17 18 1 0
17 19 1 0
70 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
64 65 1 0
65 66 2 0
21 23 1 0
66 61 1 0
86 80 1 0
103 99 1 0
59176 1 0
59177 1 0
59178 1 0
58174 1 0
58175 1 0
56170 1 1
57171 1 0
57172 1 0
57173 1 0
55168 1 0
55169 1 0
54166 1 0
54167 1 0
53164 1 0
53165 1 0
52162 1 0
52163 1 0
51160 1 0
51161 1 0
50158 1 0
50159 1 0
49156 1 0
49157 1 0
48154 1 0
48155 1 0
47152 1 0
47153 1 0
46150 1 0
46151 1 0
45148 1 0
45149 1 0
44146 1 0
44147 1 0
41145 1 0
35139 1 6
36140 1 0
36141 1 0
37142 1 0
37143 1 0
40144 1 0
32138 1 0
27129 1 6
28130 1 0
28131 1 0
29132 1 0
29133 1 0
30134 1 0
30135 1 0
31136 1 0
31137 1 0
24128 1 0
23127 1 6
60179 1 0
60180 1 0
62181 1 0
63182 1 0
70185 1 6
75195 1 0
78196 1 6
79197 1 0
79198 1 0
81199 1 0
82200 1 0
84201 1 0
85202 1 0
86203 1 0
87204 1 0
90205 1 6
91206 1 0
91207 1 0
92208 1 0
92209 1 0
94210 1 0
94211 1 0
96212 1 0
99213 1 1
100214 1 0
100215 1 0
101216 1 0
101217 1 0
102218 1 0
102219 1 0
3111 1 6
2109 1 0
2110 1 0
1106 1 0
1107 1 0
1108 1 0
4112 1 0
7113 1 6
8114 1 0
8115 1 0
9116 1 0
9117 1 0
12118 1 0
13119 1 0
16120 1 6
20126 1 0
17121 1 1
18122 1 0
18123 1 0
18124 1 0
19125 1 0
71186 1 1
72187 1 0
72188 1 0
72189 1 0
73190 1 0
73191 1 0
74192 1 0
74193 1 0
74194 1 0
65183 1 0
66184 1 0
M END
3D SDF for NP0061010 (SNA 60-367-21)
Mrv1652304282207572D
105108 0 0 1 0 999 V2000
-0.6947 0.2329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7743 1.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 1.8956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4769 2.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 2.6812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0437 3.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6301 3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1069 4.6260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 4.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1230 4.7402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9569 4.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9375 5.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7946 4.7794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5965 4.5218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3241 4.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8097 4.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9501 3.5369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4144 2.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6183 2.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3080 1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2547 0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5046 0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2292 -0.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7955 -1.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4636 -1.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2452 -1.8673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5608 -2.3530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7734 -2.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9695 -3.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9378 -2.7501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1037 -2.6512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3147 -2.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9496 -3.1068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 -1.9117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0134 -1.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4285 -0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1778 -0.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0845 -2.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7298 -2.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2514 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0658 -2.9257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9587 -3.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 -3.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2234 -3.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2235 -4.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5090 -5.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7945 -4.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7945 -3.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5089 -3.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0801 -5.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7998 -2.4780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6061 -2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5483 -3.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7420 -3.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8197 0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8757 1.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5737 4.0769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3533 3.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5092 2.9968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9769 4.3470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8210 5.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4446 5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2887 6.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9124 7.0474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7565 4.0769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3801 4.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2242 5.4272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1596 4.3470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3156 3.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0951 3.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2510 2.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0306 2.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6274 1.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7833 4.8871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5628 4.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7187 3.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1865 5.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9660 4.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5897 5.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3692 5.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9929 5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7724 5.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3961 5.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1756 5.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7993 6.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5788 5.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2024 6.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9820 6.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6056 6.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.3852 6.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0088 7.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4497 7.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9580 5.5881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3393 6.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7400 5.8510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9608 5.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4131 5.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0416 6.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2179 6.6553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 7.2987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1396 3.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2019 3.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5798 1.2322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 -0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 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 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
1 36 1 0 0 0 0
36 37 2 0 0 0 0
34 38 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
30 43 1 1 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
44 49 1 0 0 0 0
47 50 1 0 0 0 0
26 51 1 1 0 0 0
51 52 1 6 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
22 55 1 0 0 0 0
55 56 2 0 0 0 0
19 56 1 0 0 0 0
17 57 1 6 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
60 65 1 6 0 0 0
65 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 2 0 0 0 0
71 73 1 0 0 0 0
68 74 1 1 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 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
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
89 92 1 6 0 0 0
13 93 1 1 0 0 0
93 94 1 0 0 0 0
93 95 1 6 0 0 0
9 96 1 1 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
98100 1 0 0 0 0
5101 1 6 0 0 0
101102 1 0 0 0 0
2103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
1105 1 0 0 0 0
M END
> <DATABASE_ID>
NP0061010
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@@H](C)CCCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]1CC2=CC=C(OC(=O)[C@H](NC(=O)[C@@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](NC1=O)[C@H](C)O)[C@H](C)CC)C=C2
> <INCHI_IDENTIFIER>
InChI=1S/C74H114N12O19/c1-7-44(4)22-18-16-14-12-10-11-13-15-17-19-25-60(90)77-53(35-38-61(91)92)66(96)79-52(23-20-40-75)65(95)82-57-43-48-28-32-50(33-29-48)105-74(104)63(45(5)8-2)84-69(99)56(42-47-26-30-49(88)31-27-47)83-68(98)54(34-37-59(76)89)80-71(101)58-24-21-41-86(58)73(103)51(9-3)78-67(97)55(36-39-62(93)94)81-72(102)64(46(6)87)85-70(57)100/h26-33,44-46,51-58,63-64,87-88H,7-25,34-43,75H2,1-6H3,(H2,76,89)(H,77,90)(H,78,97)(H,79,96)(H,80,101)(H,81,102)(H,82,95)(H,83,98)(H,84,99)(H,85,100)(H,91,92)(H,93,94)/t44-,45-,46+,51+,52+,53+,54-,55-,56-,57-,58+,63-,64-/m1/s1
> <INCHI_KEY>
LLUAWRSJAINQIE-TVQLBFSNSA-N
> <FORMULA>
C74H114N12O19
> <MOLECULAR_WEIGHT>
1475.791
> <EXACT_MASS>
1474.832319499
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
219
> <JCHEM_AVERAGE_POLARIZABILITY>
158.06438571486603
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-{[(1S)-4-amino-1-{[(4R,7R,10R,13S,19S,22R,25R,28R)-4-[(2R)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-19-ethyl-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl]carbamoyl}-4-[(14R)-14-methylhexadecanamido]butanoic acid
> <ALOGPS_LOGP>
0.31
> <JCHEM_LOGP>
0.5034552988521723
> <ALOGPS_LOGS>
-5.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.079402727545826
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.464666314329374
> <JCHEM_PKA_STRONGEST_BASIC>
9.847550257706196
> <JCHEM_POLAR_SURFACE_AREA>
492.67999999999995
> <JCHEM_REFRACTIVITY>
382.9905999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.27e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(1S)-4-amino-1-{[(4R,7R,10R,13S,19S,22R,25R,28R)-4-[(2R)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-19-ethyl-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl]carbamoyl}-4-[(14R)-14-methylhexadecanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0061010 (SNA 60-367-21)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -1.297 0.435 0.000 0.00 0.00 C+0 HETATM 2 N UNK 0 -1.445 1.968 0.000 0.00 0.00 N+0 HETATM 3 C UNK 0 -1.257 3.538 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -2.757 3.889 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.739 5.005 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 0.082 6.325 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 1.176 7.444 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 0.200 8.635 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 2.487 8.298 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 3.963 8.848 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 5.519 9.059 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 5.483 10.599 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 7.083 8.922 0.000 0.00 0.00 C+0 HETATM 14 N UNK 0 8.580 8.441 0.000 0.00 0.00 N+0 HETATM 15 C UNK 0 9.938 7.645 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 10.845 8.890 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 11.107 6.602 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 11.974 5.295 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.354 3.744 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 13.642 2.842 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.542 1.286 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 12.142 0.560 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 11.628 -0.950 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 10.818 -2.298 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 12.065 -3.202 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 9.791 -3.486 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 8.514 -4.392 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 7.044 -4.948 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 7.410 -6.444 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 5.484 -5.134 0.000 0.00 0.00 C+0 HETATM 31 N UNK 0 3.927 -4.949 0.000 0.00 0.00 N+0 HETATM 32 C UNK 0 2.454 -4.418 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 1.773 -5.799 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 1.132 -3.569 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 0.025 -2.434 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 -0.800 -1.074 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.199 -1.718 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 0.158 -4.762 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.362 -4.515 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.336 -5.708 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.856 -5.461 0.000 0.00 0.00 O+0 HETATM 42 N UNK 0 -1.790 -7.148 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 5.484 -6.674 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 4.150 -7.444 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.151 -8.984 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.817 -9.754 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 1.483 -8.984 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.483 -7.444 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 2.817 -6.674 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 0.150 -9.754 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 10.826 -4.626 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 12.331 -4.299 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 10.357 -6.092 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 8.852 -6.419 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 10.863 1.462 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 10.968 3.008 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 12.271 7.610 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 13.726 7.106 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 14.017 5.594 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 14.890 8.114 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 14.599 9.627 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 15.763 10.635 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 15.472 12.147 0.000 0.00 0.00 C+0 HETATM 64 N UNK 0 16.636 13.155 0.000 0.00 0.00 N+0 HETATM 65 N UNK 0 16.345 7.610 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 17.510 8.618 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 17.218 10.131 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 18.965 8.114 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 19.256 6.602 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 20.711 6.098 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 21.002 4.586 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 22.457 4.082 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 19.838 3.578 0.000 0.00 0.00 O+0 HETATM 74 N UNK 0 20.129 9.123 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 21.584 8.618 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 21.875 7.106 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 22.748 9.627 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 24.203 9.123 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 25.367 10.131 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 26.823 9.627 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 27.987 10.635 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 29.442 10.131 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 30.606 11.139 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 32.061 10.635 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 33.225 11.643 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 34.680 11.139 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 35.845 12.147 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 37.300 11.643 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 38.464 12.651 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 39.919 12.147 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 41.083 13.155 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 38.173 14.163 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 7.388 10.431 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 6.233 11.450 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 8.848 10.922 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 1.794 9.673 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 2.638 10.961 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 1.944 12.336 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 0.407 12.423 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 2.789 13.624 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 -2.127 5.672 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -2.244 7.207 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -2.949 2.300 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -3.730 0.973 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -2.709 -0.180 0.000 0.00 0.00 C+0 CONECT 1 2 36 105 CONECT 2 1 3 103 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 101 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 96 CONECT 10 9 11 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 93 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 57 CONECT 18 17 19 CONECT 19 18 20 56 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 55 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 51 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 43 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 38 CONECT 35 34 36 CONECT 36 35 1 37 CONECT 37 36 CONECT 38 34 39 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 CONECT 43 30 44 CONECT 44 43 45 49 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 50 CONECT 48 47 49 CONECT 49 48 44 CONECT 50 47 CONECT 51 26 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 CONECT 55 22 56 CONECT 56 55 19 CONECT 57 17 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 65 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 CONECT 65 60 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 74 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 CONECT 74 68 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 92 CONECT 90 89 91 CONECT 91 90 CONECT 92 89 CONECT 93 13 94 95 CONECT 94 93 CONECT 95 93 CONECT 96 9 97 CONECT 97 96 98 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 CONECT 101 5 102 CONECT 102 101 CONECT 103 2 104 CONECT 104 103 105 CONECT 105 104 1 MASTER 0 0 0 0 0 0 0 0 105 0 216 0 END SMILES for NP0061010 (SNA 60-367-21)CC[C@@H](C)CCCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]1CC2=CC=C(OC(=O)[C@H](NC(=O)[C@@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](NC1=O)[C@H](C)O)[C@H](C)CC)C=C2 INCHI for NP0061010 (SNA 60-367-21)InChI=1S/C74H114N12O19/c1-7-44(4)22-18-16-14-12-10-11-13-15-17-19-25-60(90)77-53(35-38-61(91)92)66(96)79-52(23-20-40-75)65(95)82-57-43-48-28-32-50(33-29-48)105-74(104)63(45(5)8-2)84-69(99)56(42-47-26-30-49(88)31-27-47)83-68(98)54(34-37-59(76)89)80-71(101)58-24-21-41-86(58)73(103)51(9-3)78-67(97)55(36-39-62(93)94)81-72(102)64(46(6)87)85-70(57)100/h26-33,44-46,51-58,63-64,87-88H,7-25,34-43,75H2,1-6H3,(H2,76,89)(H,77,90)(H,78,97)(H,79,96)(H,80,101)(H,81,102)(H,82,95)(H,83,98)(H,84,99)(H,85,100)(H,91,92)(H,93,94)/t44-,45-,46+,51+,52+,53+,54-,55-,56-,57-,58+,63-,64-/m1/s1 3D Structure for NP0061010 (SNA 60-367-21) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C74H114N12O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1475.7910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1474.83232 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-{[(1S)-4-amino-1-{[(4R,7R,10R,13S,19S,22R,25R,28R)-4-[(2R)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-19-ethyl-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl]carbamoyl}-4-[(14R)-14-methylhexadecanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-{[(1S)-4-amino-1-{[(4R,7R,10R,13S,19S,22R,25R,28R)-4-[(2R)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-19-ethyl-25-[(1S)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl]carbamoyl}-4-[(14R)-14-methylhexadecanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H](C)CCCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCN)C(=O)N[C@@H]1CC2=CC=C(OC(=O)[C@H](NC(=O)[C@@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](NC1=O)[C@H](C)O)[C@H](C)CC)C=C2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C74H114N12O19/c1-7-44(4)22-18-16-14-12-10-11-13-15-17-19-25-60(90)77-53(35-38-61(91)92)66(96)79-52(23-20-40-75)65(95)82-57-43-48-28-32-50(33-29-48)105-74(104)63(45(5)8-2)84-69(99)56(42-47-26-30-49(88)31-27-47)83-68(98)54(34-37-59(76)89)80-71(101)58-24-21-41-86(58)73(103)51(9-3)78-67(97)55(36-39-62(93)94)81-72(102)64(46(6)87)85-70(57)100/h26-33,44-46,51-58,63-64,87-88H,7-25,34-43,75H2,1-6H3,(H2,76,89)(H,77,90)(H,78,97)(H,79,96)(H,80,101)(H,81,102)(H,82,95)(H,83,98)(H,84,99)(H,85,100)(H,91,92)(H,93,94)/t44-,45-,46+,51+,52+,53+,54-,55-,56-,57-,58+,63-,64-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LLUAWRSJAINQIE-TVQLBFSNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 163104896 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
