Showing NP-Card for Pseudomycin A (NP0022580)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:45:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022580 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pseudomycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Pseudomycin A is found in Pseudomonas syringae. Pseudomycin A was first documented in 1991 (PMID: 1791440). Based on a literature review very few articles have been published on Pseudomycin A (PMID: 7957970) (PMID: 11206449) (PMID: 9826192) (PMID: 9237401). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022580 (Pseudomycin A)
Mrv1652307042108093D
171171 0 0 0 0 999 V2000
-6.2413 8.2449 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8733 6.9808 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2962 3.7224 -1.4653 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.0039 0.5164 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3200 -1.1987 -0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.4369 0.8621 -2.0620 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2952 2.1320 -1.3090 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7947 1.9930 0.0909 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6181 3.3533 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4478 0.2974 -0.4103 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5584 1.1008 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5947 2.4167 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4253 3.5561 -0.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8358 3.9201 -0.7779 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.4169 3.2132 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7642 3.8545 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5523 3.9317 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 0.8757 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3716 3.1285 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 4.9035 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9231 5.3838 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2680 4.8114 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
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38122 1 6 0 0 0
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82171 1 0 0 0 0
M END
3D MOL for NP0022580 (Pseudomycin A)
RDKit 3D
171171 0 0 0 0 0 0 0 0999 V2000
-6.2413 8.2449 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8733 6.9808 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0828 5.9828 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8274 4.8385 1.2636 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6708 3.4668 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1949 2.7153 1.8632 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9869 2.7852 -0.3245 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2962 3.7224 -1.4653 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6179 4.4757 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6173 2.9636 -2.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8970 1.9294 -0.7060 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0039 0.5164 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2936 -0.1410 -1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0198 -0.1642 -0.0145 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1467 -0.5521 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3200 -1.1987 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1269 -2.4226 0.4138 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5352 -1.2491 0.7652 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3238 -1.8911 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7120 -1.6995 2.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5429 -2.7800 0.0076 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3728 -3.6299 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3052 -4.5875 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7632 -5.7154 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8850 -6.6482 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 -7.7190 0.5127 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 -3.5857 0.8108 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4425 -4.1964 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 -5.2195 1.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4853 -3.8791 -0.6672 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1208 -5.1805 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 -4.9341 -2.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1214 -2.9639 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0323 -3.7477 1.6765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2579 -1.9212 2.1219 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1288 -2.3930 3.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5640 -3.4981 4.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6523 -3.2098 4.7621 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8867 -1.2322 2.6481 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8686 -0.5124 1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 0.3474 2.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1852 -0.6604 0.4888 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6313 -0.6037 0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4216 -1.7619 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8369 -2.8380 0.7846 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8677 -1.9033 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3397 -3.0948 0.9479 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1237 -2.8047 2.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7651 -3.4559 0.7417 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0946 -4.4948 1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6734 -2.2902 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1279 -2.7257 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3927 -3.3698 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1244 -2.7103 -1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8261 -1.4804 -2.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6284 -0.2784 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4369 0.8621 -2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2952 2.1320 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7947 1.9930 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6181 3.3533 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4478 0.2974 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 1.1008 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5947 2.4167 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 2.7461 1.8518 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4253 3.5561 -0.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8358 3.9201 -0.7779 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5446 4.2000 0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8717 5.2065 -1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 4.9827 -3.0343 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 4.6579 0.3724 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2042 5.5044 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9821 6.7666 0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6370 5.1613 -0.3431 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8678 5.8085 -1.6412 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8106 7.2086 -1.4292 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9555 5.3749 -2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0820 4.1709 -2.8102 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8933 6.2712 -2.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5115 5.4826 0.7607 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6469 6.2188 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3926 7.4621 1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9388 8.6938 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1212 8.9959 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2955 8.0710 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9524 6.8912 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6764 5.0514 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9583 2.1882 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5282 4.4180 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7577 4.6966 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5806 5.3717 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4635 3.8347 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7712 2.7324 -3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9502 2.3810 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4817 0.5582 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7413 -1.3175 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4657 0.3080 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1177 -1.2778 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8035 -0.4333 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5653 -2.4009 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5608 -3.2092 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3083 -1.6220 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8490 -2.1272 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6205 -4.2393 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8635 -3.0120 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0920 -4.1161 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8834 -5.0692 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6701 -6.3578 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3561 -5.4617 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0868 -6.1638 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5622 -7.1425 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1101 -8.2342 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 -7.5364 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9181 -3.6780 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0206 -3.2772 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0334 -5.6649 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7265 -5.9245 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 -6.7146 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4328 -3.0727 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8641 -1.0981 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1659 -2.5842 2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1857 -1.5029 3.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3425 -3.6707 4.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5523 -4.4740 3.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 -2.8050 5.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 -4.0815 4.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0218 -1.2507 3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 -1.7320 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0279 0.2884 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4549 -1.0262 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0867 -2.0793 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6861 -3.9551 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7400 -1.9092 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8932 -3.8569 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1771 -4.1379 2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4352 -1.4284 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5940 -1.9348 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2219 -3.5815 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7751 -1.9611 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8467 -4.3773 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4788 -3.7420 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0088 -2.4987 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3040 -3.4697 -2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4655 -1.1944 -3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9319 -1.7121 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5593 0.0227 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0524 -0.3721 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0417 0.9793 -3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4962 0.5463 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8693 2.9214 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2224 2.4631 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1912 1.2950 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8631 1.7179 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4169 3.2132 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7642 3.8545 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5523 3.9317 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 0.8757 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7867 -0.2850 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 3.1629 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3716 3.1285 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 4.9035 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6229 6.0590 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 5.3838 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2680 4.8114 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7293 4.0450 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 5.6150 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5435 7.6994 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8200 7.2754 -2.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 5.0122 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 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
8 10 1 0
7 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
14 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
21 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
30 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
38 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
45 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
68 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
77 79 1 0
79 80 2 0
79 81 1 0
76 82 1 0
82 83 1 0
83 84 2 0
83 3 1 0
1 85 1 0
1 86 1 0
1 87 1 0
2 88 1 0
4 89 1 0
7 90 1 1
8 91 1 6
9 92 1 0
9 93 1 0
9 94 1 0
10 95 1 0
11 96 1 0
14 97 1 1
15 98 1 0
15 99 1 0
16100 1 0
16101 1 0
17102 1 0
17103 1 0
18104 1 0
21105 1 6
22106 1 0
22107 1 0
23108 1 0
23109 1 0
24110 1 0
24111 1 0
25112 1 0
25113 1 0
26114 1 0
26115 1 0
27116 1 0
30117 1 6
31118 1 0
31119 1 0
34120 1 0
35121 1 0
38122 1 6
39123 1 0
39124 1 0
40125 1 0
40126 1 0
41127 1 0
41128 1 0
42129 1 0
45130 1 6
46131 1 0
49132 1 0
49133 1 0
50134 1 6
51135 1 0
52136 1 6
53137 1 0
54138 1 0
54139 1 0
55140 1 0
55141 1 0
56142 1 0
56143 1 0
57144 1 0
57145 1 0
58146 1 0
58147 1 0
59148 1 0
59149 1 0
60150 1 0
60151 1 0
61152 1 0
61153 1 0
62154 1 0
62155 1 0
63156 1 0
63157 1 0
63158 1 0
64159 1 0
64160 1 0
68161 1 6
69162 1 6
70163 1 0
71164 1 0
71165 1 0
73166 1 0
76167 1 6
77168 1 6
78169 1 0
81170 1 0
82171 1 0
M END
3D SDF for NP0022580 (Pseudomycin A)
Mrv1652307042108093D
171171 0 0 0 0 999 V2000
-6.2413 8.2449 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8733 6.9808 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0828 5.9828 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8274 4.8385 1.2636 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6708 3.4668 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1949 2.7153 1.8632 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9869 2.7852 -0.3245 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2962 3.7224 -1.4653 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6179 4.4757 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6173 2.9636 -2.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8970 1.9294 -0.7060 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0039 0.5164 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2936 -0.1410 -1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0198 -0.1642 -0.0145 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1467 -0.5521 -0.9132 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3200 -1.1987 -0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1269 -2.4226 0.4138 N 0 0 1 0 0 0 0 0 0 0 0 0
-6.5352 -1.2491 0.7652 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3238 -1.8911 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7120 -1.6995 2.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5429 -2.7800 0.0076 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3728 -3.6299 -0.9112 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3052 -4.5875 -0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7632 -5.7154 0.5029 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8850 -6.6482 -0.3006 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3819 -7.7190 0.5127 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.6082 -3.5857 0.8108 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4425 -4.1964 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 -5.2195 1.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4853 -3.8791 -0.6672 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1208 -5.1805 -1.3935 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2254 -4.9341 -2.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0591 -3.8022 -2.9216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3365 -6.0255 -3.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 -3.2754 -0.1305 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1214 -2.9639 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0323 -3.7477 1.6765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2579 -1.9212 2.1219 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1288 -2.3930 3.2431 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5640 -3.4981 4.0885 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6523 -3.2098 4.7621 N 0 0 1 0 0 0 0 0 0 0 0 0
0.8867 -1.2322 2.6481 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8686 -0.5124 1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 0.3474 2.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1852 -0.6604 0.4888 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6313 -0.6037 0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4216 -1.7619 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8369 -2.8380 0.7846 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8677 -1.9033 0.1178 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3397 -3.0948 0.9479 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1237 -2.8047 2.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7651 -3.4559 0.7417 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0946 -4.4948 1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6734 -2.2902 0.9258 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1279 -2.7257 0.7348 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3927 -3.3698 -0.5577 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1244 -2.7103 -1.8326 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8261 -1.4804 -2.2308 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6284 -0.2784 -1.3831 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4369 0.8621 -2.0620 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2952 2.1320 -1.3090 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7947 1.9930 0.0909 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6181 3.3533 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4478 0.2974 -0.4103 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5584 1.1008 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5947 2.4167 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 2.7461 1.8518 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4253 3.5561 -0.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8358 3.9201 -0.7779 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5446 4.2000 0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8717 5.2065 -1.5942 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8800 4.9827 -3.0343 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 4.6579 0.3724 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2042 5.5044 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9821 6.7666 0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6370 5.1613 -0.3431 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8678 5.8085 -1.6412 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8106 7.2086 -1.4292 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9555 5.3749 -2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0820 4.1709 -2.8102 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8933 6.2712 -2.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5115 5.4826 0.7607 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6469 6.2188 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3926 7.4621 1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9388 8.6938 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1212 8.9959 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2955 8.0710 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9524 6.8912 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6764 5.0514 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9583 2.1882 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5282 4.4180 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7577 4.6966 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5806 5.3717 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4635 3.8347 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7712 2.7324 -3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9502 2.3810 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4817 0.5582 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7413 -1.3175 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4657 0.3080 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1177 -1.2778 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8035 -0.4333 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5653 -2.4009 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5608 -3.2092 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3083 -1.6220 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8490 -2.1272 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6205 -4.2393 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8635 -3.0120 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0920 -4.1161 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8834 -5.0692 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6701 -6.3578 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3561 -5.4617 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0868 -6.1638 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5622 -7.1425 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1101 -8.2342 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 -7.5364 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9181 -3.6780 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0206 -3.2772 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0334 -5.6649 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7265 -5.9245 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 -6.7146 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4328 -3.0727 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8641 -1.0981 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1659 -2.5842 2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1857 -1.5029 3.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3425 -3.6707 4.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5523 -4.4740 3.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 -2.8050 5.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 -4.0815 4.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0218 -1.2507 3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 -1.7320 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0279 0.2884 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4549 -1.0262 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0867 -2.0793 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6861 -3.9551 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7400 -1.9092 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8932 -3.8569 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1771 -4.1379 2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4352 -1.4284 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5940 -1.9348 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2219 -3.5815 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7751 -1.9611 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8467 -4.3773 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4788 -3.7420 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0088 -2.4987 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3040 -3.4697 -2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4655 -1.1944 -3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9319 -1.7121 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5593 0.0227 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0524 -0.3721 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0417 0.9793 -3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4962 0.5463 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8693 2.9214 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2224 2.4631 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1912 1.2950 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8631 1.7179 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4169 3.2132 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7642 3.8545 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5523 3.9317 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 0.8757 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7867 -0.2850 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 3.1629 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3716 3.1285 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 4.9035 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6229 6.0590 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 5.3838 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2680 4.8114 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7293 4.0450 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 5.6150 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5435 7.6994 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8200 7.2754 -2.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 5.0122 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
7 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
14 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 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
24 25 1 0 0 0 0
25 26 1 0 0 0 0
21 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
30 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 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
61 62 1 0 0 0 0
62 63 1 0 0 0 0
45 64 1 0 0 0 0
64 65 1 0 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
69 71 1 0 0 0 0
71 72 1 0 0 0 0
68 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
76 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 3 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
4 89 1 0 0 0 0
7 90 1 1 0 0 0
8 91 1 6 0 0 0
9 92 1 0 0 0 0
9 93 1 0 0 0 0
9 94 1 0 0 0 0
10 95 1 0 0 0 0
11 96 1 0 0 0 0
14 97 1 1 0 0 0
15 98 1 0 0 0 0
15 99 1 0 0 0 0
16100 1 0 0 0 0
16101 1 0 0 0 0
17102 1 0 0 0 0
17103 1 0 0 0 0
18104 1 0 0 0 0
21105 1 6 0 0 0
22106 1 0 0 0 0
22107 1 0 0 0 0
23108 1 0 0 0 0
23109 1 0 0 0 0
24110 1 0 0 0 0
24111 1 0 0 0 0
25112 1 0 0 0 0
25113 1 0 0 0 0
26114 1 0 0 0 0
26115 1 0 0 0 0
27116 1 0 0 0 0
30117 1 6 0 0 0
31118 1 0 0 0 0
31119 1 0 0 0 0
34120 1 0 0 0 0
35121 1 0 0 0 0
38122 1 6 0 0 0
39123 1 0 0 0 0
39124 1 0 0 0 0
40125 1 0 0 0 0
40126 1 0 0 0 0
41127 1 0 0 0 0
41128 1 0 0 0 0
42129 1 0 0 0 0
45130 1 6 0 0 0
46131 1 0 0 0 0
49132 1 0 0 0 0
49133 1 0 0 0 0
50134 1 6 0 0 0
51135 1 0 0 0 0
52136 1 6 0 0 0
53137 1 0 0 0 0
54138 1 0 0 0 0
54139 1 0 0 0 0
55140 1 0 0 0 0
55141 1 0 0 0 0
56142 1 0 0 0 0
56143 1 0 0 0 0
57144 1 0 0 0 0
57145 1 0 0 0 0
58146 1 0 0 0 0
58147 1 0 0 0 0
59148 1 0 0 0 0
59149 1 0 0 0 0
60150 1 0 0 0 0
60151 1 0 0 0 0
61152 1 0 0 0 0
61153 1 0 0 0 0
62154 1 0 0 0 0
62155 1 0 0 0 0
63156 1 0 0 0 0
63157 1 0 0 0 0
63158 1 0 0 0 0
64159 1 0 0 0 0
64160 1 0 0 0 0
68161 1 6 0 0 0
69162 1 6 0 0 0
70163 1 0 0 0 0
71164 1 0 0 0 0
71165 1 0 0 0 0
73166 1 0 0 0 0
76167 1 6 0 0 0
77168 1 6 0 0 0
78169 1 0 0 0 0
81170 1 0 0 0 0
82171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022580
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])[C@]([H])(O[H])C(=O)O[H])[C@]([H])(O[H])C([H])([H])Cl)C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H87ClN12O20/c1-4-6-7-8-9-10-11-12-16-33(66)34(67)23-36(69)56-32-25-84-51(83)39(35(68)24-52)63-49(80)40(41(72)50(81)82)64-42(73)27(5-2)57-48(79)38(26(3)65)62-45(76)30(18-21-55)59-43(74)28(15-13-14-19-53)58-46(77)31(22-37(70)71)61-44(75)29(17-20-54)60-47(32)78/h5,26,28-35,38-41,65-68,72H,4,6-25,53-55H2,1-3H3,(H,56,69)(H,57,79)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,80)(H,64,73)(H,70,71)(H,81,82)/b27-5+/t26-,28-,29+,30+,31-,32+,33+,34-,35+,38+,39-,40-,41-/m0/s1
> <INCHI_KEY>
XDPWWEOIDYYUDN-FZXKJZBHSA-N
> <FORMULA>
C51H87ClN12O20
> <MOLECULAR_WEIGHT>
1223.77
> <EXACT_MASS>
1222.5848109
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
123.8485492925798
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(3S,6S,9E,12R,15R,18S,21S,24R,27R)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-[(3S,4R)-3,4-dihydroxytetradecanamido]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl]-2-hydroxyacetic acid
> <ALOGPS_LOGP>
-3.07
> <JCHEM_LOGP>
-12.043253064499547
> <ALOGPS_LOGS>
-4.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.782901566988806
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0534676549208717
> <JCHEM_PKA_STRONGEST_BASIC>
10.321732924011116
> <JCHEM_POLAR_SURFACE_AREA>
542.01
> <JCHEM_REFRACTIVITY>
293.95330000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.68e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(S)-[(3S,6S,9E,12R,15R,18S,21S,24R,27R)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-[(3S,4R)-3,4-dihydroxytetradecanamido]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl](hydroxy)acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022580 (Pseudomycin A)
RDKit 3D
171171 0 0 0 0 0 0 0 0999 V2000
-6.2413 8.2449 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8733 6.9808 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0828 5.9828 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8274 4.8385 1.2636 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6708 3.4668 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1949 2.7153 1.8632 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9869 2.7852 -0.3245 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2962 3.7224 -1.4653 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6179 4.4757 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6173 2.9636 -2.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8970 1.9294 -0.7060 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0039 0.5164 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2936 -0.1410 -1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0198 -0.1642 -0.0145 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1467 -0.5521 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3200 -1.1987 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1269 -2.4226 0.4138 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5352 -1.2491 0.7652 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3238 -1.8911 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7120 -1.6995 2.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5429 -2.7800 0.0076 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3728 -3.6299 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3052 -4.5875 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7632 -5.7154 0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8850 -6.6482 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 -7.7190 0.5127 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 -3.5857 0.8108 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4425 -4.1964 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 -5.2195 1.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4853 -3.8791 -0.6672 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1208 -5.1805 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 -4.9341 -2.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0591 -3.8022 -2.9216 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3365 -6.0255 -3.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 -3.2754 -0.1305 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1214 -2.9639 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0323 -3.7477 1.6765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2579 -1.9212 2.1219 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1288 -2.3930 3.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5640 -3.4981 4.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6523 -3.2098 4.7621 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8867 -1.2322 2.6481 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8686 -0.5124 1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5590 0.3474 2.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1852 -0.6604 0.4888 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6313 -0.6037 0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4216 -1.7619 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8369 -2.8380 0.7846 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8677 -1.9033 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3397 -3.0948 0.9479 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1237 -2.8047 2.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7651 -3.4559 0.7417 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0946 -4.4948 1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6734 -2.2902 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1279 -2.7257 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3927 -3.3698 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1244 -2.7103 -1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8261 -1.4804 -2.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6284 -0.2784 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4369 0.8621 -2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2952 2.1320 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7947 1.9930 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6181 3.3533 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4478 0.2974 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 1.1008 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5947 2.4167 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 2.7461 1.8518 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4253 3.5561 -0.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8358 3.9201 -0.7779 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5446 4.2000 0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8717 5.2065 -1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 4.9827 -3.0343 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.1867 4.6579 0.3724 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2042 5.5044 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9821 6.7666 0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6370 5.1613 -0.3431 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8678 5.8085 -1.6412 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8106 7.2086 -1.4292 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9555 5.3749 -2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0820 4.1709 -2.8102 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8933 6.2712 -2.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5115 5.4826 0.7607 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6469 6.2188 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3926 7.4621 1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9388 8.6938 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1212 8.9959 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2955 8.0710 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9524 6.8912 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6764 5.0514 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9583 2.1882 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5282 4.4180 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7577 4.6966 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5806 5.3717 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4635 3.8347 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7712 2.7324 -3.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9502 2.3810 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4817 0.5582 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7413 -1.3175 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4657 0.3080 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1177 -1.2778 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8035 -0.4333 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5653 -2.4009 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5608 -3.2092 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3083 -1.6220 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8490 -2.1272 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6205 -4.2393 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8635 -3.0120 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0920 -4.1161 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8834 -5.0692 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6701 -6.3578 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3561 -5.4617 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0868 -6.1638 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5622 -7.1425 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1101 -8.2342 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5089 -7.5364 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9181 -3.6780 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0206 -3.2772 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0334 -5.6649 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7265 -5.9245 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 -6.7146 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4328 -3.0727 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8641 -1.0981 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1659 -2.5842 2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1857 -1.5029 3.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3425 -3.6707 4.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5523 -4.4740 3.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 -2.8050 5.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 -4.0815 4.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0218 -1.2507 3.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 -1.7320 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0279 0.2884 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4549 -1.0262 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0867 -2.0793 -0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6861 -3.9551 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7400 -1.9092 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8932 -3.8569 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1771 -4.1379 2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4352 -1.4284 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5940 -1.9348 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2219 -3.5815 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7751 -1.9611 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8467 -4.3773 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4788 -3.7420 -0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0088 -2.4987 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3040 -3.4697 -2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4655 -1.1944 -3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9319 -1.7121 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5593 0.0227 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0524 -0.3721 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0417 0.9793 -3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4962 0.5463 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8693 2.9214 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2224 2.4631 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1912 1.2950 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8631 1.7179 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4169 3.2132 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7642 3.8545 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5523 3.9317 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 0.8757 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7867 -0.2850 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 3.1629 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3716 3.1285 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 4.9035 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6229 6.0590 -0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 5.3838 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2680 4.8114 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7293 4.0450 -0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9216 5.6150 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5435 7.6994 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8200 7.2754 -2.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 5.0122 1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 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
8 10 1 0
7 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
14 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
21 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
30 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
38 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
45 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
68 73 1 0
73 74 1 0
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74 76 1 0
76 77 1 0
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79 80 2 0
79 81 1 0
76 82 1 0
82 83 1 0
83 84 2 0
83 3 1 0
1 85 1 0
1 86 1 0
1 87 1 0
2 88 1 0
4 89 1 0
7 90 1 1
8 91 1 6
9 92 1 0
9 93 1 0
9 94 1 0
10 95 1 0
11 96 1 0
14 97 1 1
15 98 1 0
15 99 1 0
16100 1 0
16101 1 0
17102 1 0
17103 1 0
18104 1 0
21105 1 6
22106 1 0
22107 1 0
23108 1 0
23109 1 0
24110 1 0
24111 1 0
25112 1 0
25113 1 0
26114 1 0
26115 1 0
27116 1 0
30117 1 6
31118 1 0
31119 1 0
34120 1 0
35121 1 0
38122 1 6
39123 1 0
39124 1 0
40125 1 0
40126 1 0
41127 1 0
41128 1 0
42129 1 0
45130 1 6
46131 1 0
49132 1 0
49133 1 0
50134 1 6
51135 1 0
52136 1 6
53137 1 0
54138 1 0
54139 1 0
55140 1 0
55141 1 0
56142 1 0
56143 1 0
57144 1 0
57145 1 0
58146 1 0
58147 1 0
59148 1 0
59149 1 0
60150 1 0
60151 1 0
61152 1 0
61153 1 0
62154 1 0
62155 1 0
63156 1 0
63157 1 0
63158 1 0
64159 1 0
64160 1 0
68161 1 6
69162 1 6
70163 1 0
71164 1 0
71165 1 0
73166 1 0
76167 1 6
77168 1 6
78169 1 0
81170 1 0
82171 1 0
M END
PDB for NP0022580 (Pseudomycin A)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 -6.241 8.245 -0.111 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.873 6.981 0.356 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.083 5.983 0.860 0.00 0.00 C+0 HETATM 4 N UNK 0 -6.827 4.838 1.264 0.00 0.00 N+0 HETATM 5 C UNK 0 -6.671 3.467 0.938 0.00 0.00 C+0 HETATM 6 O UNK 0 -6.195 2.715 1.863 0.00 0.00 O+0 HETATM 7 C UNK 0 -6.987 2.785 -0.325 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.296 3.722 -1.465 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.618 4.476 -1.183 0.00 0.00 C+0 HETATM 10 O UNK 0 -7.617 2.964 -2.619 0.00 0.00 O+0 HETATM 11 N UNK 0 -5.897 1.929 -0.706 0.00 0.00 N+0 HETATM 12 C UNK 0 -6.004 0.516 -0.846 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.294 -0.141 -1.619 0.00 0.00 O+0 HETATM 14 C UNK 0 -7.020 -0.164 -0.015 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.147 -0.552 -0.913 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.320 -1.199 -0.256 0.00 0.00 C+0 HETATM 17 N UNK 0 -9.127 -2.423 0.414 0.00 0.00 N+0 HETATM 18 N UNK 0 -6.535 -1.249 0.765 0.00 0.00 N+0 HETATM 19 C UNK 0 -5.324 -1.891 0.900 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.712 -1.700 2.038 0.00 0.00 O+0 HETATM 21 C UNK 0 -4.543 -2.780 0.008 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.373 -3.630 -0.911 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.305 -4.588 -0.300 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.763 -5.715 0.503 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.885 -6.648 -0.301 0.00 0.00 C+0 HETATM 26 N UNK 0 -4.382 -7.719 0.513 0.00 0.00 N+0 HETATM 27 N UNK 0 -3.608 -3.586 0.811 0.00 0.00 N+0 HETATM 28 C UNK 0 -2.442 -4.196 0.440 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.065 -5.220 1.127 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.485 -3.879 -0.667 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.121 -5.181 -1.393 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.225 -4.934 -2.516 0.00 0.00 C+0 HETATM 33 O UNK 0 0.059 -3.802 -2.922 0.00 0.00 O+0 HETATM 34 O UNK 0 0.337 -6.026 -3.164 0.00 0.00 O+0 HETATM 35 N UNK 0 -0.270 -3.275 -0.131 0.00 0.00 N+0 HETATM 36 C UNK 0 0.121 -2.964 1.161 0.00 0.00 C+0 HETATM 37 O UNK 0 1.032 -3.748 1.677 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.258 -1.921 2.122 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.129 -2.393 3.243 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.564 -3.498 4.088 0.00 0.00 C+0 HETATM 41 N UNK 0 0.652 -3.210 4.762 0.00 0.00 N+0 HETATM 42 N UNK 0 0.887 -1.232 2.648 0.00 0.00 N+0 HETATM 43 C UNK 0 1.869 -0.512 1.925 0.00 0.00 C+0 HETATM 44 O UNK 0 2.559 0.347 2.553 0.00 0.00 O+0 HETATM 45 C UNK 0 2.185 -0.660 0.489 0.00 0.00 C+0 HETATM 46 N UNK 0 3.631 -0.604 0.214 0.00 0.00 N+0 HETATM 47 C UNK 0 4.422 -1.762 0.371 0.00 0.00 C+0 HETATM 48 O UNK 0 3.837 -2.838 0.785 0.00 0.00 O+0 HETATM 49 C UNK 0 5.868 -1.903 0.118 0.00 0.00 C+0 HETATM 50 C UNK 0 6.340 -3.095 0.948 0.00 0.00 C+0 HETATM 51 O UNK 0 6.124 -2.805 2.310 0.00 0.00 O+0 HETATM 52 C UNK 0 7.765 -3.456 0.742 0.00 0.00 C+0 HETATM 53 O UNK 0 8.095 -4.495 1.603 0.00 0.00 O+0 HETATM 54 C UNK 0 8.673 -2.290 0.926 0.00 0.00 C+0 HETATM 55 C UNK 0 10.128 -2.726 0.735 0.00 0.00 C+0 HETATM 56 C UNK 0 10.393 -3.370 -0.558 0.00 0.00 C+0 HETATM 57 C UNK 0 10.124 -2.710 -1.833 0.00 0.00 C+0 HETATM 58 C UNK 0 10.826 -1.480 -2.231 0.00 0.00 C+0 HETATM 59 C UNK 0 10.628 -0.278 -1.383 0.00 0.00 C+0 HETATM 60 C UNK 0 11.437 0.862 -2.062 0.00 0.00 C+0 HETATM 61 C UNK 0 11.295 2.132 -1.309 0.00 0.00 C+0 HETATM 62 C UNK 0 11.795 1.993 0.091 0.00 0.00 C+0 HETATM 63 C UNK 0 11.618 3.353 0.782 0.00 0.00 C+0 HETATM 64 C UNK 0 1.448 0.297 -0.410 0.00 0.00 C+0 HETATM 65 O UNK 0 0.558 1.101 0.300 0.00 0.00 O+0 HETATM 66 C UNK 0 0.595 2.417 0.628 0.00 0.00 C+0 HETATM 67 O UNK 0 0.785 2.746 1.852 0.00 0.00 O+0 HETATM 68 C UNK 0 0.425 3.556 -0.348 0.00 0.00 C+0 HETATM 69 C UNK 0 1.836 3.920 -0.778 0.00 0.00 C+0 HETATM 70 O UNK 0 2.545 4.200 0.396 0.00 0.00 O+0 HETATM 71 C UNK 0 1.872 5.207 -1.594 0.00 0.00 C+0 HETATM 72 Cl UNK 0 0.880 4.983 -3.034 0.00 0.00 Cl+0 HETATM 73 N UNK 0 -0.187 4.658 0.372 0.00 0.00 N+0 HETATM 74 C UNK 0 -1.204 5.504 0.032 0.00 0.00 C+0 HETATM 75 O UNK 0 -0.982 6.767 0.009 0.00 0.00 O+0 HETATM 76 C UNK 0 -2.637 5.161 -0.343 0.00 0.00 C+0 HETATM 77 C UNK 0 -2.868 5.809 -1.641 0.00 0.00 C+0 HETATM 78 O UNK 0 -2.811 7.209 -1.429 0.00 0.00 O+0 HETATM 79 C UNK 0 -3.955 5.375 -2.483 0.00 0.00 C+0 HETATM 80 O UNK 0 -4.082 4.171 -2.810 0.00 0.00 O+0 HETATM 81 O UNK 0 -4.893 6.271 -2.956 0.00 0.00 O+0 HETATM 82 N UNK 0 -3.511 5.483 0.761 0.00 0.00 N+0 HETATM 83 C UNK 0 -4.647 6.219 0.967 0.00 0.00 C+0 HETATM 84 O UNK 0 -4.393 7.462 1.370 0.00 0.00 O+0 HETATM 85 H UNK 0 -6.939 8.694 -0.862 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.121 8.996 0.687 0.00 0.00 H+0 HETATM 87 H UNK 0 -5.295 8.071 -0.683 0.00 0.00 H+0 HETATM 88 H UNK 0 -7.952 6.891 0.297 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.676 5.051 1.956 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.958 2.188 -0.230 0.00 0.00 H+0 HETATM 91 H UNK 0 -6.528 4.418 -1.743 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.758 4.697 -0.130 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.581 5.372 -1.814 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.463 3.835 -1.492 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.771 2.732 -3.113 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.950 2.381 -0.897 0.00 0.00 H+0 HETATM 97 H UNK 0 -7.482 0.558 0.738 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.741 -1.317 -1.641 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.466 0.308 -1.565 0.00 0.00 H+0 HETATM 100 H UNK 0 -10.118 -1.278 -1.061 0.00 0.00 H+0 HETATM 101 H UNK 0 -9.803 -0.433 0.453 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.565 -2.401 1.358 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.561 -3.209 -0.114 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.308 -1.622 1.431 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.849 -2.127 -0.571 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.620 -4.239 -1.498 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.864 -3.012 -1.707 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.092 -4.116 0.333 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.883 -5.069 -1.150 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.670 -6.358 0.760 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.356 -5.462 1.491 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.087 -6.164 -0.838 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.562 -7.143 -1.065 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.110 -8.234 1.026 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.509 -7.536 1.015 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.918 -3.678 1.837 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.021 -3.277 -1.403 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.033 -5.665 -1.810 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.727 -5.925 -0.659 0.00 0.00 H+0 HETATM 120 H UNK 0 0.858 -6.715 -2.619 0.00 0.00 H+0 HETATM 121 H UNK 0 0.433 -3.073 -0.926 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.864 -1.098 1.614 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.166 -2.584 2.981 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.186 -1.503 3.951 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.343 -3.671 4.898 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.552 -4.474 3.547 0.00 0.00 H+0 HETATM 127 H UNK 0 0.465 -2.805 5.700 0.00 0.00 H+0 HETATM 128 H UNK 0 1.201 -4.082 4.880 0.00 0.00 H+0 HETATM 129 H UNK 0 1.022 -1.251 3.714 0.00 0.00 H+0 HETATM 130 H UNK 0 1.949 -1.732 0.177 0.00 0.00 H+0 HETATM 131 H UNK 0 4.028 0.288 -0.088 0.00 0.00 H+0 HETATM 132 H UNK 0 6.455 -1.026 0.427 0.00 0.00 H+0 HETATM 133 H UNK 0 6.087 -2.079 -0.957 0.00 0.00 H+0 HETATM 134 H UNK 0 5.686 -3.955 0.677 0.00 0.00 H+0 HETATM 135 H UNK 0 5.740 -1.909 2.438 0.00 0.00 H+0 HETATM 136 H UNK 0 7.893 -3.857 -0.337 0.00 0.00 H+0 HETATM 137 H UNK 0 8.177 -4.138 2.514 0.00 0.00 H+0 HETATM 138 H UNK 0 8.435 -1.428 0.284 0.00 0.00 H+0 HETATM 139 H UNK 0 8.594 -1.935 1.972 0.00 0.00 H+0 HETATM 140 H UNK 0 10.222 -3.582 1.519 0.00 0.00 H+0 HETATM 141 H UNK 0 10.775 -1.961 1.114 0.00 0.00 H+0 HETATM 142 H UNK 0 9.847 -4.377 -0.551 0.00 0.00 H+0 HETATM 143 H UNK 0 11.479 -3.742 -0.499 0.00 0.00 H+0 HETATM 144 H UNK 0 9.009 -2.499 -1.972 0.00 0.00 H+0 HETATM 145 H UNK 0 10.304 -3.470 -2.688 0.00 0.00 H+0 HETATM 146 H UNK 0 10.466 -1.194 -3.279 0.00 0.00 H+0 HETATM 147 H UNK 0 11.932 -1.712 -2.307 0.00 0.00 H+0 HETATM 148 H UNK 0 9.559 0.023 -1.393 0.00 0.00 H+0 HETATM 149 H UNK 0 11.052 -0.372 -0.385 0.00 0.00 H+0 HETATM 150 H UNK 0 11.042 0.979 -3.103 0.00 0.00 H+0 HETATM 151 H UNK 0 12.496 0.546 -2.077 0.00 0.00 H+0 HETATM 152 H UNK 0 11.869 2.921 -1.842 0.00 0.00 H+0 HETATM 153 H UNK 0 10.222 2.463 -1.237 0.00 0.00 H+0 HETATM 154 H UNK 0 11.191 1.295 0.713 0.00 0.00 H+0 HETATM 155 H UNK 0 12.863 1.718 0.076 0.00 0.00 H+0 HETATM 156 H UNK 0 11.417 3.213 1.857 0.00 0.00 H+0 HETATM 157 H UNK 0 10.764 3.854 0.270 0.00 0.00 H+0 HETATM 158 H UNK 0 12.552 3.932 0.585 0.00 0.00 H+0 HETATM 159 H UNK 0 2.169 0.876 -1.014 0.00 0.00 H+0 HETATM 160 H UNK 0 0.787 -0.285 -1.137 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.147 3.163 -1.178 0.00 0.00 H+0 HETATM 162 H UNK 0 2.372 3.128 -1.307 0.00 0.00 H+0 HETATM 163 H UNK 0 3.214 4.904 0.287 0.00 0.00 H+0 HETATM 164 H UNK 0 1.623 6.059 -0.972 0.00 0.00 H+0 HETATM 165 H UNK 0 2.923 5.384 -1.970 0.00 0.00 H+0 HETATM 166 H UNK 0 0.268 4.811 1.334 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.729 4.045 -0.496 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.922 5.615 -2.257 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.543 7.699 -2.241 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.820 7.275 -2.915 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.094 5.012 1.660 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 88 CONECT 3 2 4 83 CONECT 4 3 5 89 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 11 90 CONECT 8 7 9 10 91 CONECT 9 8 92 93 94 CONECT 10 8 95 CONECT 11 7 12 96 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 18 97 CONECT 15 14 16 98 99 CONECT 16 15 17 100 101 CONECT 17 16 102 103 CONECT 18 14 19 104 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 27 105 CONECT 22 21 23 106 107 CONECT 23 22 24 108 109 CONECT 24 23 25 110 111 CONECT 25 24 26 112 113 CONECT 26 25 114 115 CONECT 27 21 28 116 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 35 117 CONECT 31 30 32 118 119 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 120 CONECT 35 30 36 121 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 42 122 CONECT 39 38 40 123 124 CONECT 40 39 41 125 126 CONECT 41 40 127 128 CONECT 42 38 43 129 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 64 130 CONECT 46 45 47 131 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 132 133 CONECT 50 49 51 52 134 CONECT 51 50 135 CONECT 52 50 53 54 136 CONECT 53 52 137 CONECT 54 52 55 138 139 CONECT 55 54 56 140 141 CONECT 56 55 57 142 143 CONECT 57 56 58 144 145 CONECT 58 57 59 146 147 CONECT 59 58 60 148 149 CONECT 60 59 61 150 151 CONECT 61 60 62 152 153 CONECT 62 61 63 154 155 CONECT 63 62 156 157 158 CONECT 64 45 65 159 160 CONECT 65 64 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 73 161 CONECT 69 68 70 71 162 CONECT 70 69 163 CONECT 71 69 72 164 165 CONECT 72 71 CONECT 73 68 74 166 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 82 167 CONECT 77 76 78 79 168 CONECT 78 77 169 CONECT 79 77 80 81 CONECT 80 79 CONECT 81 79 170 CONECT 82 76 83 171 CONECT 83 82 84 3 CONECT 84 83 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 4 CONECT 90 7 CONECT 91 8 CONECT 92 9 CONECT 93 9 CONECT 94 9 CONECT 95 10 CONECT 96 11 CONECT 97 14 CONECT 98 15 CONECT 99 15 CONECT 100 16 CONECT 101 16 CONECT 102 17 CONECT 103 17 CONECT 104 18 CONECT 105 21 CONECT 106 22 CONECT 107 22 CONECT 108 23 CONECT 109 23 CONECT 110 24 CONECT 111 24 CONECT 112 25 CONECT 113 25 CONECT 114 26 CONECT 115 26 CONECT 116 27 CONECT 117 30 CONECT 118 31 CONECT 119 31 CONECT 120 34 CONECT 121 35 CONECT 122 38 CONECT 123 39 CONECT 124 39 CONECT 125 40 CONECT 126 40 CONECT 127 41 CONECT 128 41 CONECT 129 42 CONECT 130 45 CONECT 131 46 CONECT 132 49 CONECT 133 49 CONECT 134 50 CONECT 135 51 CONECT 136 52 CONECT 137 53 CONECT 138 54 CONECT 139 54 CONECT 140 55 CONECT 141 55 CONECT 142 56 CONECT 143 56 CONECT 144 57 CONECT 145 57 CONECT 146 58 CONECT 147 58 CONECT 148 59 CONECT 149 59 CONECT 150 60 CONECT 151 60 CONECT 152 61 CONECT 153 61 CONECT 154 62 CONECT 155 62 CONECT 156 63 CONECT 157 63 CONECT 158 63 CONECT 159 64 CONECT 160 64 CONECT 161 68 CONECT 162 69 CONECT 163 70 CONECT 164 71 CONECT 165 71 CONECT 166 73 CONECT 167 76 CONECT 168 77 CONECT 169 78 CONECT 170 81 CONECT 171 82 MASTER 0 0 0 0 0 0 0 0 171 0 342 0 END SMILES for NP0022580 (Pseudomycin A)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C([H])([H])[H])=C(\[H])C([H])([H])[H])[C@]([H])(O[H])C(=O)O[H])[C@]([H])(O[H])C([H])([H])Cl)C([H])([H])C([H])([H])N([H])[H] INCHI for NP0022580 (Pseudomycin A)InChI=1S/C51H87ClN12O20/c1-4-6-7-8-9-10-11-12-16-33(66)34(67)23-36(69)56-32-25-84-51(83)39(35(68)24-52)63-49(80)40(41(72)50(81)82)64-42(73)27(5-2)57-48(79)38(26(3)65)62-45(76)30(18-21-55)59-43(74)28(15-13-14-19-53)58-46(77)31(22-37(70)71)61-44(75)29(17-20-54)60-47(32)78/h5,26,28-35,38-41,65-68,72H,4,6-25,53-55H2,1-3H3,(H,56,69)(H,57,79)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,80)(H,64,73)(H,70,71)(H,81,82)/b27-5+/t26-,28-,29+,30+,31-,32+,33+,34-,35+,38+,39-,40-,41-/m0/s1 3D Structure for NP0022580 (Pseudomycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H87ClN12O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1223.7700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1222.58481 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(3S,6S,9E,12R,15R,18S,21S,24R,27R)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-[(3S,4R)-3,4-dihydroxytetradecanamido]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl]-2-hydroxyacetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (S)-[(3S,6S,9E,12R,15R,18S,21S,24R,27R)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-[(3S,4R)-3,4-dihydroxytetradecanamido]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl](hydroxy)acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC(O)C(O)CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)\C(NC(=O)C(NC(=O)C(CCN)NC(=O)C(CCCCN)NC(=O)C(CC(O)=O)NC(=O)C(CCN)NC1=O)C(C)O)=C/C)C(O)C(O)=O)C(O)CCl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H87ClN12O20/c1-4-6-7-8-9-10-11-12-16-33(66)34(67)23-36(69)56-32-25-84-51(83)39(35(68)24-52)63-49(80)40(41(72)50(81)82)64-42(73)27(5-2)57-48(79)38(26(3)65)62-45(76)30(18-21-55)59-43(74)28(15-13-14-19-53)58-46(77)31(22-37(70)71)61-44(75)29(17-20-54)60-47(32)78/h5,26,28-35,38-41,65-68,72H,4,6-25,53-55H2,1-3H3,(H,56,69)(H,57,79)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,80)(H,64,73)(H,70,71)(H,81,82)/b27-5+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XDPWWEOIDYYUDN-FZXKJZBHSA-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 | NPA014977 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444500 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587277 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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