Showing NP-Card for Taromycin B (NP0017286)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:02:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:25:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017286 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Taromycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Taromycin B is found in Saccharomonospora. Taromycin B was first documented in 2018 (PMID: 29184121). Based on a literature review very few articles have been published on (3S)-3-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-5,8,11,14,17,20,23,26,29-nonahydroxy-9,18,31-trimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]-C-hydroxycarbonimidoyl}-3-{[(2R)-2-{[(2S)-3-(6-chloro-1H-indol-3-yl)-1-hydroxy-2-(6-methylocta-2,4-dienamido)propylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017286 (Taromycin B)
Mrv1652307042107253D
208211 0 0 0 0 999 V2000
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52156 1 0 0 0 0
52157 1 0 0 0 0
53158 1 0 0 0 0
53159 1 0 0 0 0
54160 1 0 0 0 0
54161 1 0 0 0 0
55162 1 0 0 0 0
55163 1 0 0 0 0
58164 1 0 0 0 0
59165 1 1 0 0 0
60166 1 0 0 0 0
60167 1 0 0 0 0
63168 1 0 0 0 0
66169 1 0 0 0 0
67170 1 1 0 0 0
68171 1 0 0 0 0
68172 1 0 0 0 0
68173 1 0 0 0 0
71174 1 0 0 0 0
72175 1 6 0 0 0
73176 1 0 0 0 0
73177 1 0 0 0 0
76178 1 0 0 0 0
79179 1 0 0 0 0
80180 1 0 0 0 0
80181 1 0 0 0 0
83182 1 0 0 0 0
84183 1 1 0 0 0
85184 1 0 0 0 0
85185 1 0 0 0 0
85186 1 0 0 0 0
88187 1 0 0 0 0
89188 1 6 0 0 0
90189 1 1 0 0 0
91190 1 0 0 0 0
91191 1 0 0 0 0
91192 1 0 0 0 0
92193 1 0 0 0 0
92194 1 0 0 0 0
95195 1 0 0 0 0
98196 1 0 0 0 0
99197 1 6 0 0 0
100198 1 0 0 0 0
100199 1 0 0 0 0
104200 1 0 0 0 0
105201 1 0 0 0 0
108202 1 0 0 0 0
110203 1 0 0 0 0
110204 1 0 0 0 0
114205 1 1 0 0 0
115206 1 0 0 0 0
115207 1 0 0 0 0
115208 1 0 0 0 0
M END
3D MOL for NP0017286 (Taromycin B)
RDKit 3D
208211 0 0 0 0 0 0 0 0999 V2000
0.7950 -7.5115 -4.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6183 -6.5938 -3.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9326 -6.4942 -4.2757 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8928 -6.3420 -2.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5378 -5.2709 -4.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9958 -4.0613 -4.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 -2.9269 -5.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3818 -1.7680 -4.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0533 -0.5130 -5.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9355 -0.5181 -5.9855 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6761 0.7046 -4.6145 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1036 1.9067 -5.2418 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8493 2.1596 -6.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3007 0.9549 -6.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 -0.0025 -7.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9866 -1.1412 -7.4908 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8801 -0.8173 -7.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3212 -1.4154 -6.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4203 -0.9198 -6.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8480 -1.7956 -5.7255 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3383 0.4302 -5.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1612 1.1075 -5.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9095 0.5636 -6.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9523 3.1270 -4.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6662 4.1750 -4.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0154 3.1870 -2.9295 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6770 4.2557 -2.1053 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8336 5.2284 -1.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2058 6.3134 -2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7779 7.6672 -2.2015 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8436 6.2984 -3.6669 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0635 4.2002 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5213 3.5082 0.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8096 5.0028 -0.5072 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4198 5.0837 0.8367 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8704 6.3996 1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2171 7.5576 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6222 8.4037 1.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 7.6920 -0.5438 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1214 4.9340 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 4.7674 0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5314 4.9766 2.3368 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6111 4.3167 2.9304 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8829 4.7687 3.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9188 5.5913 4.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1817 4.4015 2.8352 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6053 3.1039 2.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2826 2.9936 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4750 4.1604 0.6236 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7088 1.8987 0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5863 0.7869 0.8113 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8348 1.2268 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3557 2.4958 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5964 3.5512 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0599 4.7480 0.0789 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2519 -0.5505 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3014 -1.3183 0.2783 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0773 -1.1630 -0.0436 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8255 -1.3911 0.6863 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0567 -1.7771 2.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8760 -0.9496 2.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5284 0.0749 3.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2167 -1.3248 3.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 -2.7633 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0808 -3.7414 0.5882 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 -3.0369 -0.8415 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0212 -2.6515 -0.9080 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5636 -2.6646 -2.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2361 -3.6572 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8946 -4.7671 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0424 -3.5509 0.3786 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3092 -3.1151 -0.1475 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4417 -1.7001 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8007 -1.2220 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2890 -0.3294 -0.0715 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6008 -1.5991 -1.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4883 -3.6621 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6013 -3.3927 -0.0842 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 -4.3794 1.6961 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4760 -4.0619 3.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2332 -2.6587 3.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1770 -1.9002 2.3345 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0316 -1.9847 4.5582 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0866 -2.2995 5.6346 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7646 -2.3516 6.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3677 -3.5283 5.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6539 -4.5596 6.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3503 -3.7014 4.3546 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8051 -2.9134 4.2441 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0116 -3.8365 4.4720 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2463 -4.7809 3.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1568 -3.2307 5.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2772 -4.1888 5.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4573 -3.8294 4.9374 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0782 -5.4719 5.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9962 -1.6440 4.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2023 -1.5924 6.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9946 -0.3704 4.2349 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0830 0.2310 3.3216 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6617 0.4104 1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 1.2827 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0547 1.8863 1.5516 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1652 1.3732 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9424 1.2683 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 2.0618 -2.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0329 2.9330 -2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1417 4.1398 -4.0693 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.0569 2.9958 -1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0821 2.2206 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4204 2.2062 -0.2537 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5632 1.4641 3.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5692 1.2520 4.6144 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0665 2.7042 3.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8368 3.5717 4.1003 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6511 3.0921 5.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6091 -8.1842 -5.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2712 -8.2809 -4.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 -7.0715 -5.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5027 -6.9429 -2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0427 -5.5952 -3.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3796 -7.3742 -4.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1280 -6.2059 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4251 -7.2612 -2.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4970 -5.4496 -3.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3178 -5.3707 -5.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1102 -3.9189 -4.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3422 -2.9694 -6.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6320 -1.6760 -3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3077 0.6871 -3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9135 1.8895 -5.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2708 2.7952 -6.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2030 2.6793 -5.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8672 -0.1305 -7.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2789 -2.0940 -7.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4573 -2.4735 -7.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1184 0.8029 -5.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1655 2.1394 -5.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3138 2.2884 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9914 4.9759 -2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7797 4.4527 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9876 5.4307 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7728 7.9699 -2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4985 8.2878 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3361 5.4043 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9269 4.3334 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9937 6.4416 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 6.3805 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5228 8.1981 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0484 5.7313 2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8213 3.4233 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8217 5.1983 2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6984 2.4446 2.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3590 2.7444 3.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3485 1.7492 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0249 0.8610 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5312 0.3940 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3852 1.4366 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4308 2.2567 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8652 2.8559 1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6449 3.8141 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2987 3.1675 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3136 5.4622 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7925 5.1914 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0046 -1.4853 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0645 -0.7303 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2182 -2.8398 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9361 -1.6723 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5999 -1.4329 4.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7231 -3.6269 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8949 -1.6505 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3139 -3.1025 -3.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3664 -1.6203 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3839 -3.1977 -2.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1401 -3.7902 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4168 -3.6656 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9317 -1.5896 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8872 -1.0729 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5121 -1.2038 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9162 -5.4241 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7788 -4.7991 3.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4824 -4.3765 3.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 -1.1228 4.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3712 -1.4309 5.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9977 -2.5192 7.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6110 -3.0333 7.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1636 -1.3317 7.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4636 -4.4921 3.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 -2.7551 3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5953 -4.6008 5.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1850 -4.1601 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3073 -5.1646 3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5218 -5.5954 3.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4020 -2.2059 4.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8848 -3.1393 6.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5644 -6.2556 5.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8217 0.2999 4.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7314 -0.5550 3.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9368 -0.5032 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6923 1.0042 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8001 0.8071 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7504 1.9811 -3.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9358 3.5705 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9479 1.3361 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7203 2.9588 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1951 4.4193 4.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0393 2.3306 5.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6169 2.5935 4.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8761 3.8958 5.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
19 21 2 0
21 22 1 0
22 23 2 0
12 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 2 0
27 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
35 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
44 46 1 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 1 0
53 54 1 0
54 55 1 0
51 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
59 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
72 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
83 84 1 0
84 85 1 0
84 86 1 0
86 87 2 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
90 92 1 0
92 93 1 0
93 94 2 0
93 95 1 0
89 96 1 0
96 97 2 0
96 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 2 0
101103 1 0
103104 2 0
104105 1 0
105106 2 0
106107 1 0
106108 1 0
108109 2 0
109110 1 0
99111 1 0
111112 2 0
111113 1 0
113114 1 0
114115 1 0
23 14 1 0
114 43 1 0
23 17 1 0
109103 1 0
1116 1 0
1117 1 0
1118 1 0
2119 1 0
2120 1 0
3121 1 6
4122 1 0
4123 1 0
4124 1 0
5125 1 0
6126 1 0
7127 1 0
8128 1 0
11129 1 0
12130 1 6
13131 1 0
13132 1 0
15133 1 0
16134 1 0
18135 1 0
21136 1 0
22137 1 0
26138 1 0
27139 1 6
28140 1 0
28141 1 0
30142 1 0
30143 1 0
34144 1 0
35145 1 1
36146 1 0
36147 1 0
39148 1 0
42149 1 0
43150 1 6
46151 1 0
47152 1 0
47153 1 0
50154 1 0
51155 1 1
52156 1 0
52157 1 0
53158 1 0
53159 1 0
54160 1 0
54161 1 0
55162 1 0
55163 1 0
58164 1 0
59165 1 1
60166 1 0
60167 1 0
63168 1 0
66169 1 0
67170 1 1
68171 1 0
68172 1 0
68173 1 0
71174 1 0
72175 1 6
73176 1 0
73177 1 0
76178 1 0
79179 1 0
80180 1 0
80181 1 0
83182 1 0
84183 1 1
85184 1 0
85185 1 0
85186 1 0
88187 1 0
89188 1 6
90189 1 1
91190 1 0
91191 1 0
91192 1 0
92193 1 0
92194 1 0
95195 1 0
98196 1 0
99197 1 6
100198 1 0
100199 1 0
104200 1 0
105201 1 0
108202 1 0
110203 1 0
110204 1 0
114205 1 1
115206 1 0
115207 1 0
115208 1 0
M END
3D SDF for NP0017286 (Taromycin B)
Mrv1652307042107253D
208211 0 0 0 0 999 V2000
0.7950 -7.5115 -4.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6183 -6.5938 -3.7454 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9326 -6.4942 -4.2757 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8928 -6.3420 -2.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5378 -5.2709 -4.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9958 -4.0613 -4.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 -2.9269 -5.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3818 -1.7680 -4.6679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0533 -0.5130 -5.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9355 -0.5181 -5.9855 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6761 0.7046 -4.6145 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1036 1.9067 -5.2418 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8493 2.1596 -6.2285 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3007 0.9549 -6.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8216 -0.0025 -7.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
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115207 1 0 0 0 0
115208 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017286
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C(Cl)=C([H])C([H])=C12)C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C(=O)C1=C([H])C([H])=C(Cl)C([H])=C1N([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C71H93Cl2N17O25/c1-7-31(2)11-8-9-13-52(93)83-44(20-36-28-77-43-22-38(73)14-16-39(36)43)66(109)85-45(24-51(76)92)67(110)87-48(27-58(102)103)68(111)90-60-35(6)115-71(114)49(23-50(91)40-17-15-37(72)21-41(40)75)88-70(113)59(32(3)19-55(96)97)89-62(105)33(4)80-53(94)29-78-63(106)46(25-56(98)99)84-61(104)34(5)81-65(108)47(26-57(100)101)86-64(107)42(12-10-18-74)82-54(95)30-79-69(60)112/h8-9,11,13-17,21-22,28,31-35,42,44-49,59-60,77H,7,10,12,18-20,23-27,29-30,74-75H2,1-6H3,(H2,76,92)(H,78,106)(H,79,112)(H,80,94)(H,81,108)(H,82,95)(H,83,93)(H,84,104)(H,85,109)(H,86,107)(H,87,110)(H,88,113)(H,89,105)(H,90,111)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/b11-8+,13-9+/t31-,32+,33+,34+,35+,42-,44-,45+,46-,47-,48-,49-,59-,60-/m0/s1
> <INCHI_KEY>
FERWSKLZJQKSKR-FUUISUMSSA-N
> <FORMULA>
C71H93Cl2N17O25
> <MOLECULAR_WEIGHT>
1655.52
> <EXACT_MASS>
1653.590557
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
208
> <JCHEM_AVERAGE_POLARIZABILITY>
158.19190006879222
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-3-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-3-[(2R)-3-carbamoyl-2-[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[(2E,4E,6S)-6-methylocta-2,4-dienamido]propanamido]propanamido]propanoic acid
> <ALOGPS_LOGP>
0.53
> <JCHEM_LOGP>
-8.07773767369543
> <ALOGPS_LOGS>
-5.50
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.4243450137828524
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.992917851425398
> <JCHEM_PKA_STRONGEST_BASIC>
9.594650714657199
> <JCHEM_POLAR_SURFACE_AREA>
681.79
> <JCHEM_REFRACTIVITY>
399.1878000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.22e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-3-[(2R)-3-carbamoyl-2-[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[(2E,4E,6S)-6-methylocta-2,4-dienamido]propanamido]propanamido]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017286 (Taromycin B)
RDKit 3D
208211 0 0 0 0 0 0 0 0999 V2000
0.7950 -7.5115 -4.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6183 -6.5938 -3.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5378 -5.2709 -4.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
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115207 1 0
115208 1 0
M END
PDB for NP0017286 (Taromycin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 0.795 -7.511 -4.687 0.00 0.00 C+0 HETATM 2 C UNK 0 1.618 -6.594 -3.745 0.00 0.00 C+0 HETATM 3 C UNK 0 2.933 -6.494 -4.276 0.00 0.00 C+0 HETATM 4 C UNK 0 3.893 -6.342 -2.870 0.00 0.00 C+0 HETATM 5 C UNK 0 3.538 -5.271 -4.890 0.00 0.00 C+0 HETATM 6 C UNK 0 2.996 -4.061 -4.654 0.00 0.00 C+0 HETATM 7 C UNK 0 3.716 -2.927 -5.269 0.00 0.00 C+0 HETATM 8 C UNK 0 3.382 -1.768 -4.668 0.00 0.00 C+0 HETATM 9 C UNK 0 4.053 -0.513 -5.127 0.00 0.00 C+0 HETATM 10 O UNK 0 4.936 -0.518 -5.986 0.00 0.00 O+0 HETATM 11 N UNK 0 3.676 0.705 -4.614 0.00 0.00 N+0 HETATM 12 C UNK 0 4.104 1.907 -5.242 0.00 0.00 C+0 HETATM 13 C UNK 0 2.849 2.160 -6.229 0.00 0.00 C+0 HETATM 14 C UNK 0 2.301 0.955 -6.965 0.00 0.00 C+0 HETATM 15 C UNK 0 2.822 -0.003 -7.418 0.00 0.00 C+0 HETATM 16 N UNK 0 1.987 -1.141 -7.491 0.00 0.00 N+0 HETATM 17 C UNK 0 0.880 -0.817 -7.002 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.321 -1.415 -6.731 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.420 -0.920 -6.156 0.00 0.00 C+0 HETATM 20 Cl UNK 0 -2.848 -1.796 -5.726 0.00 0.00 Cl+0 HETATM 21 C UNK 0 -1.338 0.430 -5.674 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.161 1.107 -5.942 0.00 0.00 C+0 HETATM 23 C UNK 0 0.910 0.564 -6.603 0.00 0.00 C+0 HETATM 24 C UNK 0 3.952 3.127 -4.359 0.00 0.00 C+0 HETATM 25 O UNK 0 3.666 4.175 -4.948 0.00 0.00 O+0 HETATM 26 N UNK 0 4.015 3.187 -2.930 0.00 0.00 N+0 HETATM 27 C UNK 0 3.677 4.256 -2.105 0.00 0.00 C+0 HETATM 28 C UNK 0 4.834 5.228 -1.805 0.00 0.00 C+0 HETATM 29 C UNK 0 5.206 6.313 -2.629 0.00 0.00 C+0 HETATM 30 N UNK 0 4.778 7.667 -2.201 0.00 0.00 N+0 HETATM 31 O UNK 0 5.844 6.298 -3.667 0.00 0.00 O+0 HETATM 32 C UNK 0 3.063 4.200 -0.784 0.00 0.00 C+0 HETATM 33 O UNK 0 3.521 3.508 0.127 0.00 0.00 O+0 HETATM 34 N UNK 0 1.810 5.003 -0.507 0.00 0.00 N+0 HETATM 35 C UNK 0 1.420 5.084 0.837 0.00 0.00 C+0 HETATM 36 C UNK 0 1.870 6.400 1.407 0.00 0.00 C+0 HETATM 37 C UNK 0 1.217 7.558 0.803 0.00 0.00 C+0 HETATM 38 O UNK 0 0.622 8.404 1.528 0.00 0.00 O+0 HETATM 39 O UNK 0 1.254 7.692 -0.544 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.121 4.934 0.968 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.765 4.767 0.078 0.00 0.00 O+0 HETATM 42 N UNK 0 -0.531 4.977 2.337 0.00 0.00 N+0 HETATM 43 C UNK 0 -1.611 4.317 2.930 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.883 4.769 3.387 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.919 5.591 4.396 0.00 0.00 O+0 HETATM 46 N UNK 0 -4.182 4.402 2.835 0.00 0.00 N+0 HETATM 47 C UNK 0 -4.605 3.104 2.475 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.283 2.994 1.169 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.475 4.160 0.624 0.00 0.00 O+0 HETATM 50 N UNK 0 -5.709 1.899 0.485 0.00 0.00 N+0 HETATM 51 C UNK 0 -6.586 0.787 0.811 0.00 0.00 C+0 HETATM 52 C UNK 0 -7.835 1.227 -0.077 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.356 2.496 0.467 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.596 3.551 -0.573 0.00 0.00 C+0 HETATM 55 N UNK 0 -9.060 4.748 0.079 0.00 0.00 N+0 HETATM 56 C UNK 0 -6.252 -0.551 0.339 0.00 0.00 C+0 HETATM 57 O UNK 0 -7.301 -1.318 0.278 0.00 0.00 O+0 HETATM 58 N UNK 0 -5.077 -1.163 -0.044 0.00 0.00 N+0 HETATM 59 C UNK 0 -3.825 -1.391 0.686 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.057 -1.777 2.101 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.876 -0.950 2.941 0.00 0.00 C+0 HETATM 62 O UNK 0 -4.528 0.075 3.486 0.00 0.00 O+0 HETATM 63 O UNK 0 -6.217 -1.325 3.156 0.00 0.00 O+0 HETATM 64 C UNK 0 -3.392 -2.763 0.084 0.00 0.00 C+0 HETATM 65 O UNK 0 -4.081 -3.741 0.588 0.00 0.00 O+0 HETATM 66 N UNK 0 -2.427 -3.037 -0.842 0.00 0.00 N+0 HETATM 67 C UNK 0 -1.021 -2.652 -0.908 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.564 -2.665 -2.351 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.236 -3.657 -0.097 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.895 -4.767 0.133 0.00 0.00 O+0 HETATM 71 N UNK 0 1.042 -3.551 0.379 0.00 0.00 N+0 HETATM 72 C UNK 0 2.309 -3.115 -0.148 0.00 0.00 C+0 HETATM 73 C UNK 0 2.442 -1.700 -0.605 0.00 0.00 C+0 HETATM 74 C UNK 0 3.801 -1.222 -0.892 0.00 0.00 C+0 HETATM 75 O UNK 0 4.289 -0.329 -0.072 0.00 0.00 O+0 HETATM 76 O UNK 0 4.601 -1.599 -1.886 0.00 0.00 O+0 HETATM 77 C UNK 0 3.488 -3.662 0.541 0.00 0.00 C+0 HETATM 78 O UNK 0 4.601 -3.393 -0.084 0.00 0.00 O+0 HETATM 79 N UNK 0 3.647 -4.379 1.696 0.00 0.00 N+0 HETATM 80 C UNK 0 3.476 -4.062 3.101 0.00 0.00 C+0 HETATM 81 C UNK 0 3.233 -2.659 3.364 0.00 0.00 C+0 HETATM 82 O UNK 0 3.177 -1.900 2.334 0.00 0.00 O+0 HETATM 83 N UNK 0 3.032 -1.985 4.558 0.00 0.00 N+0 HETATM 84 C UNK 0 2.087 -2.300 5.635 0.00 0.00 C+0 HETATM 85 C UNK 0 2.765 -2.352 6.976 0.00 0.00 C+0 HETATM 86 C UNK 0 1.368 -3.528 5.338 0.00 0.00 C+0 HETATM 87 O UNK 0 1.654 -4.560 6.073 0.00 0.00 O+0 HETATM 88 N UNK 0 0.350 -3.701 4.355 0.00 0.00 N+0 HETATM 89 C UNK 0 -0.805 -2.913 4.244 0.00 0.00 C+0 HETATM 90 C UNK 0 -2.012 -3.837 4.472 0.00 0.00 C+0 HETATM 91 C UNK 0 -2.246 -4.781 3.376 0.00 0.00 C+0 HETATM 92 C UNK 0 -3.157 -3.231 5.159 0.00 0.00 C+0 HETATM 93 C UNK 0 -4.277 -4.189 5.217 0.00 0.00 C+0 HETATM 94 O UNK 0 -5.457 -3.829 4.937 0.00 0.00 O+0 HETATM 95 O UNK 0 -4.078 -5.472 5.569 0.00 0.00 O+0 HETATM 96 C UNK 0 -0.996 -1.644 4.859 0.00 0.00 C+0 HETATM 97 O UNK 0 -1.202 -1.592 6.124 0.00 0.00 O+0 HETATM 98 N UNK 0 -0.995 -0.370 4.235 0.00 0.00 N+0 HETATM 99 C UNK 0 -0.083 0.231 3.322 0.00 0.00 C+0 HETATM 100 C UNK 0 -0.662 0.410 1.983 0.00 0.00 C+0 HETATM 101 C UNK 0 0.110 1.283 1.044 0.00 0.00 C+0 HETATM 102 O UNK 0 1.055 1.886 1.552 0.00 0.00 O+0 HETATM 103 C UNK 0 -0.165 1.373 -0.366 0.00 0.00 C+0 HETATM 104 C UNK 0 0.942 1.268 -1.280 0.00 0.00 C+0 HETATM 105 C UNK 0 0.949 2.062 -2.456 0.00 0.00 C+0 HETATM 106 C UNK 0 -0.033 2.933 -2.770 0.00 0.00 C+0 HETATM 107 Cl UNK 0 0.142 4.140 -4.069 0.00 0.00 Cl+0 HETATM 108 C UNK 0 -1.057 2.996 -1.966 0.00 0.00 C+0 HETATM 109 C UNK 0 -1.082 2.221 -0.814 0.00 0.00 C+0 HETATM 110 N UNK 0 -2.420 2.206 -0.254 0.00 0.00 N+0 HETATM 111 C UNK 0 0.563 1.464 3.858 0.00 0.00 C+0 HETATM 112 O UNK 0 1.569 1.252 4.614 0.00 0.00 O+0 HETATM 113 O UNK 0 0.067 2.704 3.540 0.00 0.00 O+0 HETATM 114 C UNK 0 -0.837 3.572 4.100 0.00 0.00 C+0 HETATM 115 C UNK 0 -1.651 3.092 5.157 0.00 0.00 C+0 HETATM 116 H UNK 0 1.609 -8.184 -5.157 0.00 0.00 H+0 HETATM 117 H UNK 0 0.271 -8.281 -4.035 0.00 0.00 H+0 HETATM 118 H UNK 0 0.167 -7.072 -5.384 0.00 0.00 H+0 HETATM 119 H UNK 0 1.503 -6.943 -2.731 0.00 0.00 H+0 HETATM 120 H UNK 0 1.043 -5.595 -3.752 0.00 0.00 H+0 HETATM 121 H UNK 0 3.380 -7.374 -4.685 0.00 0.00 H+0 HETATM 122 H UNK 0 3.128 -6.206 -2.098 0.00 0.00 H+0 HETATM 123 H UNK 0 4.425 -7.261 -2.769 0.00 0.00 H+0 HETATM 124 H UNK 0 4.497 -5.450 -3.018 0.00 0.00 H+0 HETATM 125 H UNK 0 4.318 -5.371 -5.612 0.00 0.00 H+0 HETATM 126 H UNK 0 2.110 -3.919 -4.165 0.00 0.00 H+0 HETATM 127 H UNK 0 4.342 -2.969 -6.053 0.00 0.00 H+0 HETATM 128 H UNK 0 2.632 -1.676 -3.886 0.00 0.00 H+0 HETATM 129 H UNK 0 3.308 0.687 -3.608 0.00 0.00 H+0 HETATM 130 H UNK 0 4.914 1.890 -5.837 0.00 0.00 H+0 HETATM 131 H UNK 0 3.271 2.795 -6.968 0.00 0.00 H+0 HETATM 132 H UNK 0 2.203 2.679 -5.571 0.00 0.00 H+0 HETATM 133 H UNK 0 3.867 -0.131 -7.740 0.00 0.00 H+0 HETATM 134 H UNK 0 2.279 -2.094 -7.819 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.457 -2.474 -7.167 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.118 0.803 -5.049 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.166 2.139 -5.620 0.00 0.00 H+0 HETATM 138 H UNK 0 4.314 2.288 -2.392 0.00 0.00 H+0 HETATM 139 H UNK 0 2.991 4.976 -2.757 0.00 0.00 H+0 HETATM 140 H UNK 0 5.780 4.453 -1.895 0.00 0.00 H+0 HETATM 141 H UNK 0 4.988 5.431 -0.721 0.00 0.00 H+0 HETATM 142 H UNK 0 3.773 7.970 -2.213 0.00 0.00 H+0 HETATM 143 H UNK 0 5.498 8.288 -1.813 0.00 0.00 H+0 HETATM 144 H UNK 0 1.336 5.404 -1.315 0.00 0.00 H+0 HETATM 145 H UNK 0 1.927 4.333 1.537 0.00 0.00 H+0 HETATM 146 H UNK 0 2.994 6.442 1.069 0.00 0.00 H+0 HETATM 147 H UNK 0 1.911 6.380 2.501 0.00 0.00 H+0 HETATM 148 H UNK 0 0.523 8.198 -1.096 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.048 5.731 2.929 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.821 3.423 2.264 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.822 5.198 2.664 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.698 2.445 2.528 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.359 2.744 3.247 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.348 1.749 -0.525 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.025 0.861 1.820 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.531 0.394 -0.197 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.385 1.437 -1.096 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.431 2.257 0.857 0.00 0.00 H+0 HETATM 159 H UNK 0 -7.865 2.856 1.382 0.00 0.00 H+0 HETATM 160 H UNK 0 -7.645 3.814 -1.095 0.00 0.00 H+0 HETATM 161 H UNK 0 -9.299 3.167 -1.323 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.314 5.462 0.201 0.00 0.00 H+0 HETATM 163 H UNK 0 -9.793 5.191 -0.527 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.005 -1.485 -1.059 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.064 -0.730 0.493 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.218 -2.840 2.312 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.936 -1.672 2.540 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.600 -1.433 4.102 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.723 -3.627 -1.678 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.895 -1.651 -0.527 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.314 -3.103 -3.033 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.366 -1.620 -2.711 0.00 0.00 H+0 HETATM 173 H UNK 0 0.384 -3.198 -2.465 0.00 0.00 H+0 HETATM 174 H UNK 0 1.140 -3.790 1.451 0.00 0.00 H+0 HETATM 175 H UNK 0 2.417 -3.666 -1.223 0.00 0.00 H+0 HETATM 176 H UNK 0 1.932 -1.590 -1.657 0.00 0.00 H+0 HETATM 177 H UNK 0 1.887 -1.073 0.086 0.00 0.00 H+0 HETATM 178 H UNK 0 5.512 -1.204 -2.098 0.00 0.00 H+0 HETATM 179 H UNK 0 3.916 -5.424 1.585 0.00 0.00 H+0 HETATM 180 H UNK 0 2.779 -4.799 3.546 0.00 0.00 H+0 HETATM 181 H UNK 0 4.482 -4.377 3.606 0.00 0.00 H+0 HETATM 182 H UNK 0 3.615 -1.123 4.832 0.00 0.00 H+0 HETATM 183 H UNK 0 1.371 -1.431 5.672 0.00 0.00 H+0 HETATM 184 H UNK 0 1.998 -2.519 7.747 0.00 0.00 H+0 HETATM 185 H UNK 0 3.611 -3.033 7.018 0.00 0.00 H+0 HETATM 186 H UNK 0 3.164 -1.332 7.160 0.00 0.00 H+0 HETATM 187 H UNK 0 0.464 -4.492 3.690 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.880 -2.755 3.041 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.595 -4.601 5.334 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.185 -4.160 2.431 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.307 -5.165 3.335 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.522 -5.595 3.217 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.402 -2.206 4.927 0.00 0.00 H+0 HETATM 194 H UNK 0 -2.885 -3.139 6.315 0.00 0.00 H+0 HETATM 195 H UNK 0 -4.564 -6.256 5.111 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.822 0.300 4.469 0.00 0.00 H+0 HETATM 197 H UNK 0 0.731 -0.555 3.157 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.937 -0.503 1.529 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.692 1.004 2.099 0.00 0.00 H+0 HETATM 200 H UNK 0 1.800 0.807 -0.968 0.00 0.00 H+0 HETATM 201 H UNK 0 1.750 1.981 -3.197 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.936 3.571 -2.212 0.00 0.00 H+0 HETATM 203 H UNK 0 -2.948 1.336 -0.404 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.720 2.959 0.311 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.195 4.419 4.504 0.00 0.00 H+0 HETATM 206 H UNK 0 -1.039 2.331 5.759 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.617 2.594 4.859 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.876 3.896 5.902 0.00 0.00 H+0 CONECT 1 2 116 117 118 CONECT 2 1 3 119 120 CONECT 3 2 4 5 121 CONECT 4 3 122 123 124 CONECT 5 3 6 125 CONECT 6 5 7 126 CONECT 7 6 8 127 CONECT 8 7 9 128 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 129 CONECT 12 11 13 24 130 CONECT 13 12 14 131 132 CONECT 14 13 15 23 CONECT 15 14 16 133 CONECT 16 15 17 134 CONECT 17 16 18 23 CONECT 18 17 19 135 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 136 CONECT 22 21 23 137 CONECT 23 22 14 17 CONECT 24 12 25 26 CONECT 25 24 CONECT 26 24 27 138 CONECT 27 26 28 32 139 CONECT 28 27 29 140 141 CONECT 29 28 30 31 CONECT 30 29 142 143 CONECT 31 29 CONECT 32 27 33 34 CONECT 33 32 CONECT 34 32 35 144 CONECT 35 34 36 40 145 CONECT 36 35 37 146 147 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 148 CONECT 40 35 41 42 CONECT 41 40 CONECT 42 40 43 149 CONECT 43 42 44 114 150 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 151 CONECT 47 46 48 152 153 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 154 CONECT 51 50 52 56 155 CONECT 52 51 53 156 157 CONECT 53 52 54 158 159 CONECT 54 53 55 160 161 CONECT 55 54 162 163 CONECT 56 51 57 58 CONECT 57 56 CONECT 58 56 59 164 CONECT 59 58 60 64 165 CONECT 60 59 61 166 167 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 168 CONECT 64 59 65 66 CONECT 65 64 CONECT 66 64 67 169 CONECT 67 66 68 69 170 CONECT 68 67 171 172 173 CONECT 69 67 70 71 CONECT 70 69 CONECT 71 69 72 174 CONECT 72 71 73 77 175 CONECT 73 72 74 176 177 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 178 CONECT 77 72 78 79 CONECT 78 77 CONECT 79 77 80 179 CONECT 80 79 81 180 181 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 182 CONECT 84 83 85 86 183 CONECT 85 84 184 185 186 CONECT 86 84 87 88 CONECT 87 86 CONECT 88 86 89 187 CONECT 89 88 90 96 188 CONECT 90 89 91 92 189 CONECT 91 90 190 191 192 CONECT 92 90 93 193 194 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 195 CONECT 96 89 97 98 CONECT 97 96 CONECT 98 96 99 196 CONECT 99 98 100 111 197 CONECT 100 99 101 198 199 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 104 109 CONECT 104 103 105 200 CONECT 105 104 106 201 CONECT 106 105 107 108 CONECT 107 106 CONECT 108 106 109 202 CONECT 109 108 110 103 CONECT 110 109 203 204 CONECT 111 99 112 113 CONECT 112 111 CONECT 113 111 114 CONECT 114 113 115 43 205 CONECT 115 114 206 207 208 CONECT 116 1 CONECT 117 1 CONECT 118 1 CONECT 119 2 CONECT 120 2 CONECT 121 3 CONECT 122 4 CONECT 123 4 CONECT 124 4 CONECT 125 5 CONECT 126 6 CONECT 127 7 CONECT 128 8 CONECT 129 11 CONECT 130 12 CONECT 131 13 CONECT 132 13 CONECT 133 15 CONECT 134 16 CONECT 135 18 CONECT 136 21 CONECT 137 22 CONECT 138 26 CONECT 139 27 CONECT 140 28 CONECT 141 28 CONECT 142 30 CONECT 143 30 CONECT 144 34 CONECT 145 35 CONECT 146 36 CONECT 147 36 CONECT 148 39 CONECT 149 42 CONECT 150 43 CONECT 151 46 CONECT 152 47 CONECT 153 47 CONECT 154 50 CONECT 155 51 CONECT 156 52 CONECT 157 52 CONECT 158 53 CONECT 159 53 CONECT 160 54 CONECT 161 54 CONECT 162 55 CONECT 163 55 CONECT 164 58 CONECT 165 59 CONECT 166 60 CONECT 167 60 CONECT 168 63 CONECT 169 66 CONECT 170 67 CONECT 171 68 CONECT 172 68 CONECT 173 68 CONECT 174 71 CONECT 175 72 CONECT 176 73 CONECT 177 73 CONECT 178 76 CONECT 179 79 CONECT 180 80 CONECT 181 80 CONECT 182 83 CONECT 183 84 CONECT 184 85 CONECT 185 85 CONECT 186 85 CONECT 187 88 CONECT 188 89 CONECT 189 90 CONECT 190 91 CONECT 191 91 CONECT 192 91 CONECT 193 92 CONECT 194 92 CONECT 195 95 CONECT 196 98 CONECT 197 99 CONECT 198 100 CONECT 199 100 CONECT 200 104 CONECT 201 105 CONECT 202 108 CONECT 203 110 CONECT 204 110 CONECT 205 114 CONECT 206 115 CONECT 207 115 CONECT 208 115 MASTER 0 0 0 0 0 0 0 0 208 0 422 0 END SMILES for NP0017286 (Taromycin B)[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C(Cl)=C([H])C([H])=C12)C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C(=O)C1=C([H])C([H])=C(Cl)C([H])=C1N([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0017286 (Taromycin B)InChI=1S/C71H93Cl2N17O25/c1-7-31(2)11-8-9-13-52(93)83-44(20-36-28-77-43-22-38(73)14-16-39(36)43)66(109)85-45(24-51(76)92)67(110)87-48(27-58(102)103)68(111)90-60-35(6)115-71(114)49(23-50(91)40-17-15-37(72)21-41(40)75)88-70(113)59(32(3)19-55(96)97)89-62(105)33(4)80-53(94)29-78-63(106)46(25-56(98)99)84-61(104)34(5)81-65(108)47(26-57(100)101)86-64(107)42(12-10-18-74)82-54(95)30-79-69(60)112/h8-9,11,13-17,21-22,28,31-35,42,44-49,59-60,77H,7,10,12,18-20,23-27,29-30,74-75H2,1-6H3,(H2,76,92)(H,78,106)(H,79,112)(H,80,94)(H,81,108)(H,82,95)(H,83,93)(H,84,104)(H,85,109)(H,86,107)(H,87,110)(H,88,113)(H,89,105)(H,90,111)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/b11-8+,13-9+/t31-,32+,33+,34+,35+,42-,44-,45+,46-,47-,48-,49-,59-,60-/m0/s1 3D Structure for NP0017286 (Taromycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C71H93Cl2N17O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1655.5200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1653.59056 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-3-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-3-[(2R)-3-carbamoyl-2-[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[(2E,4E,6S)-6-methylocta-2,4-dienamido]propanamido]propanamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-3-{[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-9,18,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]carbamoyl}-3-[(2R)-3-carbamoyl-2-[(2S)-3-(6-chloro-1H-indol-3-yl)-2-[(2E,4E,6S)-6-methylocta-2,4-dienamido]propanamido]propanamido]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C=CC=CC(=O)N[C@@H](CC1=CNC2=C1C=CC(Cl)=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)C2=C(N)C=C(Cl)C=C2)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O)[C@H](C)CC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C71H93Cl2N17O25/c1-7-31(2)11-8-9-13-52(93)83-44(20-36-28-77-43-22-38(73)14-16-39(36)43)66(109)85-45(24-51(76)92)67(110)87-48(27-58(102)103)68(111)90-60-35(6)115-71(114)49(23-50(91)40-17-15-37(72)21-41(40)75)88-70(113)59(32(3)19-55(96)97)89-62(105)33(4)80-53(94)29-78-63(106)46(25-56(98)99)84-61(104)34(5)81-65(108)47(26-57(100)101)86-64(107)42(12-10-18-74)82-54(95)30-79-69(60)112/h8-9,11,13-17,21-22,28,31-35,42,44-49,59-60,77H,7,10,12,18-20,23-27,29-30,74-75H2,1-6H3,(H2,76,92)(H,78,106)(H,79,112)(H,80,94)(H,81,108)(H,82,95)(H,83,93)(H,84,104)(H,85,109)(H,86,107)(H,87,110)(H,88,113)(H,89,105)(H,90,111)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t31?,32-,33-,34-,35-,42+,44+,45-,46+,47+,48+,49+,59+,60+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FERWSKLZJQKSKR-FUUISUMSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA021732 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 139589510 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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