Showing NP-Card for Laspartomycin (NP0021712)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:59:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:04 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021712 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Laspartomycin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Laspartomycin is found in Streptomyces. It was first documented in 1968 (PMID: 5673294). Based on a literature review very few articles have been published on (3S)-3-{[(3S,7S,13S,16S,23S,29S,35S)-13-[(2R)-butan-2-yl]-23,29-bis(carboxymethyl)-6,15,18,20,25,28,31,34-octahydroxy-16-[(1R)-1-hydroxyethyl]-2,12,22-trioxo-1,5,11,14,17,21,24,27,30,33-decaazatricyclo[33.4.0.0⁷,¹¹]Nonatriaconta-5,14,17,20,24,27,30,33-octaen-3-yl]-C-hydroxycarbonimidoyl}-3-{[(2E)-1-hydroxy-13-methyltetradec-2-en-1-ylidene]amino}propanoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021712 (Laspartomycin)
Mrv1652307042108013D
180182 0 0 0 0 999 V2000
-4.8349 -6.9059 -2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9579 -5.7069 -1.7169 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6322 -5.1021 -1.4452 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0314 -4.6801 -2.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6032 -3.9701 -0.4464 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3716 -2.8194 -0.7982 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 -2.0894 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9909 -0.8997 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7536 -2.3855 0.2115 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0797 -3.7875 0.6206 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4378 -4.1747 1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4913 -3.7726 0.8796 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5216 -2.0467 -0.9888 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5751 -1.1544 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3800 -0.1442 -1.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9084 -1.1817 -0.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8447 -0.3168 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9227 -0.8423 -1.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6396 1.0568 -1.5523 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3761 2.0969 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2548 2.7264 -0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1925 2.5301 0.5137 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5659 1.8930 0.4688 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.4606 2.2765 1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1192 3.0752 2.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7426 1.7438 1.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3922 3.9547 0.4351 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6074 4.9518 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5396 6.1118 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8155 4.7002 2.3176 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9515 5.7969 2.6095 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5867 5.8150 2.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1571 6.2065 4.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4963 5.4419 1.9497 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1082 6.6881 1.1499 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1991 7.2490 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7072 8.4121 0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9094 4.3654 1.0918 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0938 3.2625 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4413 2.0888 0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6391 3.5702 0.3570 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8164 2.4249 0.5726 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6448 2.0167 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6628 0.8930 -0.6674 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 2.7579 -0.0857 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.4261 5.0186 -0.5419 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.4877 3.0230 -1.6188 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3705 2.0778 -0.8836 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 0.7287 -1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2417 0.2669 -2.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2888 -0.3657 -0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5456 -0.8493 -0.7245 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 -1.4620 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7007 -1.6840 1.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 -1.8988 -0.9174 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7352 -3.3834 -1.2250 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7243 -4.2445 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3286 -5.4567 -0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1594 -3.7631 1.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0583 -1.5616 -0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0072 -0.8096 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7076 -0.4866 -2.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3007 -0.3907 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1433 0.3066 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4943 0.7514 -0.7997 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7792 0.3334 0.5811 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1140 0.6015 1.1626 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2335 -0.2223 0.6601 C 0 0 2 0 0 0 0 0 0 0 0 0
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13.7385 -1.0604 -1.0917 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9423 -0.5011 -0.4494 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2688 0.9075 -0.9200 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5225 1.4378 -0.2570 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7170 0.5587 -0.5501 C 0 0 2 0 0 0 0 0 0 0 0 0
18.9234 1.1664 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0142 0.3806 -1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 0.0333 1.2733 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.2329 -2.2195 2.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3344 -3.0606 1.8801 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2145 -4.3964 2.7293 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1560 -5.1865 1.9809 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0534 -4.4011 0.7025 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2281 -3.6527 0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1508 -3.5245 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 -2.9838 -1.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8051 -7.2847 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5573 -7.6693 -2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0690 -6.6112 -3.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6690 -5.0025 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3964 -6.0785 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 -5.9036 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3037 -3.6825 -3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9298 -4.8854 -2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 -5.3739 -3.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 -4.3539 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1083 -2.4278 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0734 -1.7368 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9902 -4.5216 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9596 -3.2929 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7097 -5.0093 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2321 -4.5536 2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8418 -4.7201 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1833 -2.5666 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3430 -2.1997 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7521 -0.8125 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6877 1.3763 -2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6417 2.2315 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0622 2.0749 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3719 0.7675 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0558 1.0840 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2090 4.3002 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3153 3.7355 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5461 4.6557 3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4423 6.7607 2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5593 5.1666 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 6.5515 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8372 7.4361 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2633 6.2669 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8649 4.4038 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3594 4.3516 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6459 3.9879 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1978 1.7639 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9364 2.9241 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5270 4.6028 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 3.9677 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 5.8072 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5308 5.4125 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6937 4.6948 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0476 3.6584 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1042 3.3800 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4470 2.6609 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3655 -1.2596 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6668 -0.7302 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7822 -1.4012 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8068 -3.5130 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4921 -4.3168 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3066 -1.8186 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6025 -0.6403 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8406 0.5577 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2075 0.4998 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4518 1.9232 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9880 0.8219 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6042 -0.7882 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0476 0.4865 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3756 1.7073 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1072 -1.3170 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1616 0.0504 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5445 0.7444 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6585 -0.8357 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5425 -2.0981 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8581 -1.0708 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8954 -0.5963 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8390 -1.1586 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3355 0.9685 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4251 1.5659 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7424 2.4314 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3663 1.4250 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5868 -0.4540 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5348 1.6872 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5383 0.4055 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6372 1.9261 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5028 -0.4608 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1049 0.2055 -2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7773 1.3423 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0518 1.0416 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 0.3027 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 -0.3371 3.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3001 -2.6761 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 -4.1570 3.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 -4.8979 2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7698 -5.2358 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4786 -6.2243 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8422 -3.6539 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3027 -4.9974 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
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9102 1 1 0 0 0
10103 1 6 0 0 0
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87180 1 0 0 0 0
M END
3D MOL for NP0021712 (Laspartomycin)
RDKit 3D
180182 0 0 0 0 0 0 0 0999 V2000
-4.8349 -6.9059 -2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9579 -5.7069 -1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6322 -5.1021 -1.4452 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0314 -4.6801 -2.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6032 -3.9701 -0.4464 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3716 -2.8194 -0.7982 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 -2.0894 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9909 -0.8997 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7536 -2.3855 0.2115 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0797 -3.7875 0.6206 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4378 -4.1747 1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4913 -3.7726 0.8796 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5216 -2.0467 -0.9888 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5751 -1.1544 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3800 -0.1442 -1.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9084 -1.1817 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8447 -0.3168 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9227 -0.8423 -1.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6396 1.0568 -1.5523 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3761 2.0969 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2548 2.7264 -0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1925 2.5301 0.5137 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5659 1.8930 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4606 2.2765 1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1192 3.0752 2.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7426 1.7438 1.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3922 3.9547 0.4351 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6074 4.9518 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5396 6.1118 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8155 4.7002 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9515 5.7969 2.6095 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5867 5.8150 2.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1571 6.2065 4.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4963 5.4419 1.9497 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1082 6.6881 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1991 7.2490 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7072 8.4121 0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7846 6.5110 -0.6544 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9094 4.3654 1.0918 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0938 3.2625 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4413 2.0888 0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6391 3.5702 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4261 5.0186 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8126 4.1834 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 3.0230 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 2.0778 -0.8836 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 0.7287 -1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2417 0.2669 -2.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2888 -0.3657 -0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5456 -0.8493 -0.7245 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 -1.4620 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7007 -1.6840 1.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 -1.8988 -0.9174 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7352 -3.3834 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7243 -4.2445 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3286 -5.4567 -0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1594 -3.7631 1.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0583 -1.5616 -0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0072 -0.8096 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7076 -0.4866 -2.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3007 -0.3907 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1433 0.3066 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4943 0.7514 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7792 0.3334 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1140 0.6015 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2335 -0.2223 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4904 -0.2183 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7385 -1.0604 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9423 -0.5011 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2688 0.9075 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5225 1.4378 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7170 0.5587 -0.5501 C 0 0 2 0 0 0 0 0 0 0 0 0
18.9234 1.1664 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0142 0.3806 -1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 0.0333 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0955 -0.8758 2.2834 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2329 -2.2195 2.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6848 -2.9487 2.9749 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3344 -3.0606 1.8801 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2145 -4.3964 2.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1560 -5.1865 1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 -4.4011 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 -3.6527 0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1508 -3.5245 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 -2.9838 -1.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8051 -7.2847 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9642 -5.9036 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9902 -4.5216 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2321 -4.5536 2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8418 -4.7201 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1833 -2.5666 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3430 -2.1997 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7521 -0.8125 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6877 1.3763 -2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6417 2.2315 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0622 2.0749 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3719 0.7675 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0558 1.0840 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2090 4.3002 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3153 3.7355 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5461 4.6557 3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4423 6.7607 2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5593 5.1666 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 6.5515 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8372 7.4361 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2633 6.2669 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8649 4.4038 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3594 4.3516 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6459 3.9879 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1978 1.7639 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9364 2.9241 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5270 4.6028 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 3.9677 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 5.8072 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5308 5.4125 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6937 4.6948 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0476 3.6584 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1042 3.3800 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4470 2.6609 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3655 -1.2596 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6668 -0.7302 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7822 -1.4012 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8068 -3.5130 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5568 -3.7028 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4921 -4.3168 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3066 -1.8186 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6025 -0.6403 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8406 0.5577 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2075 0.4998 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4518 1.9232 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9880 0.8219 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6042 -0.7882 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0476 0.4865 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3756 1.7073 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1072 -1.3170 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1616 0.0504 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5445 0.7444 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6585 -0.8357 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5425 -2.0981 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8581 -1.0708 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8954 -0.5963 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8390 -1.1586 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3355 0.9685 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4251 1.5659 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7424 2.4314 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3663 1.4250 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5868 -0.4540 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5348 1.6872 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5383 0.4055 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6372 1.9261 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5028 -0.4608 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1049 0.2055 -2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7773 1.3423 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0518 1.0416 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 0.3027 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 -0.3371 3.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3001 -2.6761 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 -4.1570 3.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 -4.8979 2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7698 -5.2358 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4786 -6.2243 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8422 -3.6539 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3027 -4.9974 -0.1708 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 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
9 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
22 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
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
34 39 1 0
39 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 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
58 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 2 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
77 79 1 0
54 80 1 0
80 81 1 0
81 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 2 0
89 5 1 0
51 46 1 0
88 84 1 0
1 91 1 0
1 92 1 0
1 93 1 0
2 94 1 0
2 95 1 0
3 96 1 1
4 97 1 0
4 98 1 0
4 99 1 0
5100 1 1
6101 1 0
9102 1 1
10103 1 6
11104 1 0
11105 1 0
11106 1 0
12107 1 0
13108 1 0
16109 1 0
16110 1 0
19111 1 0
22112 1 1
23113 1 0
23114 1 0
26115 1 0
27116 1 0
30117 1 0
30118 1 0
31119 1 0
34120 1 1
35121 1 0
35122 1 0
38123 1 0
39124 1 0
42125 1 0
42126 1 0
43127 1 0
46128 1 1
47129 1 0
47130 1 0
48131 1 0
48132 1 0
49133 1 0
49134 1 0
50135 1 0
50136 1 0
54137 1 1
55138 1 0
58139 1 6
59140 1 0
59141 1 0
62142 1 0
63143 1 0
66144 1 0
67145 1 0
68146 1 0
68147 1 0
69148 1 0
69149 1 0
70150 1 0
70151 1 0
71152 1 0
71153 1 0
72154 1 0
72155 1 0
73156 1 0
73157 1 0
74158 1 0
74159 1 0
75160 1 0
75161 1 0
76162 1 0
76163 1 0
77164 1 1
78165 1 0
78166 1 0
78167 1 0
79168 1 0
79169 1 0
79170 1 0
80171 1 0
80172 1 0
81173 1 0
84174 1 6
85175 1 0
85176 1 0
86177 1 0
86178 1 0
87179 1 0
87180 1 0
M END
3D SDF for NP0021712 (Laspartomycin)
Mrv1652307042108013D
180182 0 0 0 0 999 V2000
-4.8349 -6.9059 -2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9579 -5.7069 -1.7169 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6322 -5.1021 -1.4452 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0314 -4.6801 -2.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6032 -3.9701 -0.4464 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3716 -2.8194 -0.7982 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 -2.0894 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9909 -0.8997 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7536 -2.3855 0.2115 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0797 -3.7875 0.6206 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4378 -4.1747 1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4913 -3.7726 0.8796 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5216 -2.0467 -0.9888 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5751 -1.1544 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3800 -0.1442 -1.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9084 -1.1817 -0.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8447 -0.3168 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9227 -0.8423 -1.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6396 1.0568 -1.5523 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3761 2.0969 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2548 2.7264 -0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1925 2.5301 0.5137 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5659 1.8930 0.4688 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.4606 2.2765 1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1192 3.0752 2.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7426 1.7438 1.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3922 3.9547 0.4351 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6074 4.9518 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5396 6.1118 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8155 4.7002 2.3176 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9515 5.7969 2.6095 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5867 5.8150 2.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1571 6.2065 4.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4963 5.4419 1.9497 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1082 6.6881 1.1499 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1991 7.2490 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7072 8.4121 0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7846 6.5110 -0.6544 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9094 4.3654 1.0918 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0938 3.2625 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4413 2.0888 0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6391 3.5702 0.3570 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8164 2.4249 0.5726 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6448 2.0167 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6628 0.8930 -0.6674 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 2.7579 -0.0857 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6288 4.1065 -0.7322 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4261 5.0186 -0.5419 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8126 4.1834 -0.6559 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4877 3.0230 -1.6188 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3705 2.0778 -0.8836 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 0.7287 -1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2417 0.2669 -2.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2888 -0.3657 -0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5456 -0.8493 -0.7245 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 -1.4620 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7007 -1.6840 1.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 -1.8988 -0.9174 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7352 -3.3834 -1.2250 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7243 -4.2445 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3286 -5.4567 -0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1594 -3.7631 1.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0583 -1.5616 -0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0072 -0.8096 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7076 -0.4866 -2.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3007 -0.3907 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1433 0.3066 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4943 0.7514 -0.7997 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7792 0.3334 0.5811 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1140 0.6015 1.1626 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2335 -0.2223 0.6601 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4904 -0.2183 -0.7894 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7385 -1.0604 -1.0917 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9423 -0.5011 -0.4494 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2688 0.9075 -0.9200 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5225 1.4378 -0.2570 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7170 0.5587 -0.5501 C 0 0 2 0 0 0 0 0 0 0 0 0
18.9234 1.1664 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0142 0.3806 -1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5640 0.0333 1.2733 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0955 -0.8758 2.2834 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2329 -2.2195 2.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6848 -2.9487 2.9749 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3344 -3.0606 1.8801 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2145 -4.3964 2.7293 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1560 -5.1865 1.9809 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0534 -4.4011 0.7025 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2281 -3.6527 0.5599 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1508 -3.5245 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 -2.9838 -1.5429 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8051 -7.2847 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5573 -7.6693 -2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0690 -6.6112 -3.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6690 -5.0025 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3964 -6.0785 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9642 -5.9036 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3037 -3.6825 -3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9298 -4.8854 -2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 -5.3739 -3.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 -4.3539 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1083 -2.4278 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0734 -1.7368 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9902 -4.5216 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9596 -3.2929 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7097 -5.0093 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2321 -4.5536 2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8418 -4.7201 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1833 -2.5666 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3430 -2.1997 -0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7521 -0.8125 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6877 1.3763 -2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6417 2.2315 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0622 2.0749 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3719 0.7675 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0558 1.0840 2.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2090 4.3002 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3153 3.7355 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5461 4.6557 3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4423 6.7607 2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5593 5.1666 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 6.5515 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8372 7.4361 1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2633 6.2669 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8649 4.4038 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3594 4.3516 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6459 3.9879 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1978 1.7639 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9364 2.9241 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5270 4.6028 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 3.9677 -1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 5.8072 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5308 5.4125 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6937 4.6948 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0476 3.6584 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1042 3.3800 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4470 2.6609 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3655 -1.2596 -0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6668 -0.7302 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7822 -1.4012 -1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8068 -3.5130 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5568 -3.7028 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4921 -4.3168 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3066 -1.8186 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6025 -0.6403 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8406 0.5577 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2075 0.4998 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4518 1.9232 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9880 0.8219 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6042 -0.7882 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0476 0.4865 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3756 1.7073 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1072 -1.3170 0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1616 0.0504 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5445 0.7444 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6585 -0.8357 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5425 -2.0981 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8581 -1.0708 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8954 -0.5963 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8390 -1.1586 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3355 0.9685 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4251 1.5659 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7424 2.4314 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3663 1.4250 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5868 -0.4540 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5348 1.6872 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5383 0.4055 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6372 1.9261 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5028 -0.4608 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1049 0.2055 -2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7773 1.3423 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0518 1.0416 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6356 0.3027 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0018 -0.3371 3.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3001 -2.6761 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 -4.1570 3.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 -4.8979 2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7698 -5.2358 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4786 -6.2243 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8422 -3.6539 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3027 -4.9974 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
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7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
9 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
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20 22 1 0 0 0 0
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24 25 2 0 0 0 0
24 26 1 0 0 0 0
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27 28 1 0 0 0 0
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31 32 1 0 0 0 0
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42 43 1 0 0 0 0
43 44 1 0 0 0 0
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46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
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60 62 1 0 0 0 0
58 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 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
54 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 5 1 0 0 0 0
51 46 1 0 0 0 0
88 84 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
2 94 1 0 0 0 0
2 95 1 0 0 0 0
3 96 1 1 0 0 0
4 97 1 0 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
5100 1 1 0 0 0
6101 1 0 0 0 0
9102 1 1 0 0 0
10103 1 6 0 0 0
11104 1 0 0 0 0
11105 1 0 0 0 0
11106 1 0 0 0 0
12107 1 0 0 0 0
13108 1 0 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
19111 1 0 0 0 0
22112 1 1 0 0 0
23113 1 0 0 0 0
23114 1 0 0 0 0
26115 1 0 0 0 0
27116 1 0 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
31119 1 0 0 0 0
34120 1 1 0 0 0
35121 1 0 0 0 0
35122 1 0 0 0 0
38123 1 0 0 0 0
39124 1 0 0 0 0
42125 1 0 0 0 0
42126 1 0 0 0 0
43127 1 0 0 0 0
46128 1 1 0 0 0
47129 1 0 0 0 0
47130 1 0 0 0 0
48131 1 0 0 0 0
48132 1 0 0 0 0
49133 1 0 0 0 0
49134 1 0 0 0 0
50135 1 0 0 0 0
50136 1 0 0 0 0
54137 1 1 0 0 0
55138 1 0 0 0 0
58139 1 6 0 0 0
59140 1 0 0 0 0
59141 1 0 0 0 0
62142 1 0 0 0 0
63143 1 0 0 0 0
66144 1 0 0 0 0
67145 1 0 0 0 0
68146 1 0 0 0 0
68147 1 0 0 0 0
69148 1 0 0 0 0
69149 1 0 0 0 0
70150 1 0 0 0 0
70151 1 0 0 0 0
71152 1 0 0 0 0
71153 1 0 0 0 0
72154 1 0 0 0 0
72155 1 0 0 0 0
73156 1 0 0 0 0
73157 1 0 0 0 0
74158 1 0 0 0 0
74159 1 0 0 0 0
75160 1 0 0 0 0
75161 1 0 0 0 0
76162 1 0 0 0 0
76163 1 0 0 0 0
77164 1 1 0 0 0
78165 1 0 0 0 0
78166 1 0 0 0 0
78167 1 0 0 0 0
79168 1 0 0 0 0
79169 1 0 0 0 0
79170 1 0 0 0 0
80171 1 0 0 0 0
80172 1 0 0 0 0
81173 1 0 0 0 0
84174 1 6 0 0 0
85175 1 0 0 0 0
85176 1 0 0 0 0
86177 1 0 0 0 0
86178 1 0 0 0 0
87179 1 0 0 0 0
87180 1 0 0 0 0
M END
> <DATABASE_ID>
NP0021712
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C(\[H])=C(/[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])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])C([H])([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(=O)C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H90N12O20/c1-6-33(4)49-58(90)70-24-18-21-40(70)54(86)59-29-38(65-52(84)36(26-47(79)80)62-41(72)22-15-13-11-9-7-8-10-12-14-19-32(2)3)57(89)69-23-17-16-20-39(69)55(87)61-31-45(76)63-35(25-46(77)78)51(83)60-30-44(75)64-37(27-48(81)82)53(85)67-43(74)28-42(73)66-50(34(5)71)56(88)68-49/h15,22,32-40,49-50,71H,6-14,16-21,23-31H2,1-5H3,(H,59,86)(H,60,83)(H,61,87)(H,62,72)(H,63,76)(H,64,75)(H,65,84)(H,66,73)(H,68,88)(H,77,78)(H,79,80)(H,81,82)(H,67,74,85)/b22-15+/t33-,34-,35+,36+,37+,38+,39+,40+,49+,50+/m1/s1
> <INCHI_KEY>
DSQHLPWCVYEPGM-GHJFOLTQSA-N
> <FORMULA>
C58H90N12O20
> <MOLECULAR_WEIGHT>
1275.422
> <EXACT_MASS>
1274.639433346
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
133.6860397103017
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-3-{[(3S,7S,13S,16S,23S,29S,35S)-13-[(2R)-butan-2-yl]-23,29-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-2,6,12,15,18,20,22,25,28,31,34-undecaoxo-1,5,11,14,17,21,24,27,30,33-decaazatricyclo[33.4.0.0^{7,11}]nonatriacontan-3-yl]carbamoyl}-3-[(2E)-13-methyltetradec-2-enamido]propanoic acid
> <ALOGPS_LOGP>
0.96
> <JCHEM_LOGP>
-3.1219426976666678
> <ALOGPS_LOGS>
-4.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.832972619742796
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.344803866661011
> <JCHEM_POLAR_SURFACE_AREA>
480.8199999999998
> <JCHEM_REFRACTIVITY>
312.8877000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.99e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[(3S,7S,13S,16S,23S,29S,35S)-13-[(2R)-butan-2-yl]-23,29-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-2,6,12,15,18,20,22,25,28,31,34-undecaoxo-1,5,11,14,17,21,24,27,30,33-decaazatricyclo[33.4.0.0^{7,11}]nonatriacontan-3-yl]carbamoyl}-3-[(2E)-13-methyltetradec-2-enamido]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021712 (Laspartomycin)
RDKit 3D
180182 0 0 0 0 0 0 0 0999 V2000
-4.8349 -6.9059 -2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9579 -5.7069 -1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6322 -5.1021 -1.4452 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0314 -4.6801 -2.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6032 -3.9701 -0.4464 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3716 -2.8194 -0.7982 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3535 -2.0894 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9909 -0.8997 0.2956 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7536 -2.3855 0.2115 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0797 -3.7875 0.6206 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4378 -4.1747 1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4913 -3.7726 0.8796 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5216 -2.0467 -0.9888 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5751 -1.1544 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3800 -0.1442 -1.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9084 -1.1817 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8447 -0.3168 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9227 -0.8423 -1.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6396 1.0568 -1.5523 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3761 2.0969 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2548 2.7264 -0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1925 2.5301 0.5137 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5659 1.8930 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4606 2.2765 1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1192 3.0752 2.4390 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7426 1.7438 1.5772 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3922 3.9547 0.4351 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.6074 4.9518 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5396 6.1118 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8155 4.7002 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9515 5.7969 2.6095 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5867 5.8150 2.8613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1571 6.2065 4.0409 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4963 5.4419 1.9497 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1082 6.6881 1.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1991 7.2490 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7072 8.4121 0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7846 6.5110 -0.6544 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9094 4.3654 1.0918 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0938 3.2625 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4413 2.0888 0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6391 3.5702 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8164 2.4249 0.5726 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6448 2.0167 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6628 0.8930 -0.6674 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3885 2.7579 -0.0857 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6288 4.1065 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4261 5.0186 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8126 4.1834 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 3.0230 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 2.0778 -0.8836 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 0.7287 -1.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2417 0.2669 -2.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2888 -0.3657 -0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5456 -0.8493 -0.7245 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6350 -1.4620 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7007 -1.6840 1.1243 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8182 -1.8988 -0.9174 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7352 -3.3834 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7243 -4.2445 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3286 -5.4567 -0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1594 -3.7631 1.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0583 -1.5616 -0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0072 -0.8096 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7076 -0.4866 -2.2014 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3007 -0.3907 -0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1433 0.3066 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4943 0.7514 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7792 0.3334 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.0476 0.4865 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0021712 (Laspartomycin)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 -4.835 -6.906 -2.644 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.958 -5.707 -1.717 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.632 -5.102 -1.445 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.031 -4.680 -2.762 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.603 -3.970 -0.446 0.00 0.00 C+0 HETATM 6 N UNK 0 -4.372 -2.819 -0.798 0.00 0.00 N+0 HETATM 7 C UNK 0 -5.354 -2.089 -0.126 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.991 -0.900 0.296 0.00 0.00 O+0 HETATM 9 C UNK 0 -6.754 -2.385 0.212 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.080 -3.788 0.621 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.438 -4.175 1.931 0.00 0.00 C+0 HETATM 12 O UNK 0 -8.491 -3.773 0.880 0.00 0.00 O+0 HETATM 13 N UNK 0 -7.522 -2.047 -0.989 0.00 0.00 N+0 HETATM 14 C UNK 0 -8.575 -1.154 -1.119 0.00 0.00 C+0 HETATM 15 O UNK 0 -8.380 -0.144 -1.913 0.00 0.00 O+0 HETATM 16 C UNK 0 -9.908 -1.182 -0.480 0.00 0.00 C+0 HETATM 17 C UNK 0 -10.845 -0.317 -1.253 0.00 0.00 C+0 HETATM 18 O UNK 0 -11.923 -0.842 -1.689 0.00 0.00 O+0 HETATM 19 N UNK 0 -10.640 1.057 -1.552 0.00 0.00 N+0 HETATM 20 C UNK 0 -10.376 2.097 -0.640 0.00 0.00 C+0 HETATM 21 O UNK 0 -9.255 2.726 -0.888 0.00 0.00 O+0 HETATM 22 C UNK 0 -11.193 2.530 0.514 0.00 0.00 C+0 HETATM 23 C UNK 0 -12.566 1.893 0.469 0.00 0.00 C+0 HETATM 24 C UNK 0 -13.461 2.276 1.542 0.00 0.00 C+0 HETATM 25 O UNK 0 -13.119 3.075 2.439 0.00 0.00 O+0 HETATM 26 O UNK 0 -14.743 1.744 1.577 0.00 0.00 O+0 HETATM 27 N UNK 0 -11.392 3.955 0.435 0.00 0.00 N+0 HETATM 28 C UNK 0 -10.607 4.952 1.059 0.00 0.00 C+0 HETATM 29 O UNK 0 -10.540 6.112 0.572 0.00 0.00 O+0 HETATM 30 C UNK 0 -9.816 4.700 2.318 0.00 0.00 C+0 HETATM 31 N UNK 0 -8.951 5.797 2.610 0.00 0.00 N+0 HETATM 32 C UNK 0 -7.587 5.815 2.861 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.157 6.207 4.041 0.00 0.00 O+0 HETATM 34 C UNK 0 -6.496 5.442 1.950 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.108 6.688 1.150 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.199 7.249 0.371 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.707 8.412 0.542 0.00 0.00 O+0 HETATM 38 O UNK 0 -7.785 6.511 -0.654 0.00 0.00 O+0 HETATM 39 N UNK 0 -6.909 4.365 1.092 0.00 0.00 N+0 HETATM 40 C UNK 0 -6.094 3.263 0.755 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.441 2.089 0.747 0.00 0.00 O+0 HETATM 42 C UNK 0 -4.639 3.570 0.357 0.00 0.00 C+0 HETATM 43 N UNK 0 -3.816 2.425 0.573 0.00 0.00 N+0 HETATM 44 C UNK 0 -2.645 2.017 -0.058 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.663 0.893 -0.667 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.389 2.758 -0.086 0.00 0.00 C+0 HETATM 47 C UNK 0 -1.629 4.106 -0.732 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.426 5.019 -0.542 0.00 0.00 C+0 HETATM 49 C UNK 0 0.813 4.183 -0.656 0.00 0.00 C+0 HETATM 50 C UNK 0 0.488 3.023 -1.619 0.00 0.00 C+0 HETATM 51 N UNK 0 -0.371 2.078 -0.884 0.00 0.00 N+0 HETATM 52 C UNK 0 -0.117 0.729 -1.060 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.242 0.267 -2.286 0.00 0.00 O+0 HETATM 54 C UNK 0 0.289 -0.366 -0.141 0.00 0.00 C+0 HETATM 55 N UNK 0 1.546 -0.849 -0.725 0.00 0.00 N+0 HETATM 56 C UNK 0 2.635 -1.462 -0.106 0.00 0.00 C+0 HETATM 57 O UNK 0 2.701 -1.684 1.124 0.00 0.00 O+0 HETATM 58 C UNK 0 3.818 -1.899 -0.917 0.00 0.00 C+0 HETATM 59 C UNK 0 3.735 -3.383 -1.225 0.00 0.00 C+0 HETATM 60 C UNK 0 3.724 -4.245 -0.043 0.00 0.00 C+0 HETATM 61 O UNK 0 3.329 -5.457 -0.046 0.00 0.00 O+0 HETATM 62 O UNK 0 4.159 -3.763 1.176 0.00 0.00 O+0 HETATM 63 N UNK 0 5.058 -1.562 -0.267 0.00 0.00 N+0 HETATM 64 C UNK 0 6.007 -0.810 -1.024 0.00 0.00 C+0 HETATM 65 O UNK 0 5.708 -0.487 -2.201 0.00 0.00 O+0 HETATM 66 C UNK 0 7.301 -0.391 -0.530 0.00 0.00 C+0 HETATM 67 C UNK 0 8.143 0.307 -1.277 0.00 0.00 C+0 HETATM 68 C UNK 0 9.494 0.751 -0.800 0.00 0.00 C+0 HETATM 69 C UNK 0 9.779 0.333 0.581 0.00 0.00 C+0 HETATM 70 C UNK 0 11.114 0.602 1.163 0.00 0.00 C+0 HETATM 71 C UNK 0 12.233 -0.222 0.660 0.00 0.00 C+0 HETATM 72 C UNK 0 12.490 -0.218 -0.789 0.00 0.00 C+0 HETATM 73 C UNK 0 13.739 -1.060 -1.092 0.00 0.00 C+0 HETATM 74 C UNK 0 14.942 -0.501 -0.449 0.00 0.00 C+0 HETATM 75 C UNK 0 15.269 0.908 -0.920 0.00 0.00 C+0 HETATM 76 C UNK 0 16.523 1.438 -0.257 0.00 0.00 C+0 HETATM 77 C UNK 0 17.717 0.559 -0.550 0.00 0.00 C+0 HETATM 78 C UNK 0 18.923 1.166 0.134 0.00 0.00 C+0 HETATM 79 C UNK 0 18.014 0.381 -2.000 0.00 0.00 C+0 HETATM 80 C UNK 0 0.564 0.033 1.273 0.00 0.00 C+0 HETATM 81 N UNK 0 0.096 -0.876 2.283 0.00 0.00 N+0 HETATM 82 C UNK 0 -0.233 -2.220 2.337 0.00 0.00 C+0 HETATM 83 O UNK 0 0.685 -2.949 2.975 0.00 0.00 O+0 HETATM 84 C UNK 0 -1.334 -3.061 1.880 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.214 -4.396 2.729 0.00 0.00 C+0 HETATM 86 C UNK 0 -0.156 -5.186 1.981 0.00 0.00 C+0 HETATM 87 C UNK 0 0.053 -4.401 0.703 0.00 0.00 C+0 HETATM 88 N UNK 0 -1.228 -3.653 0.560 0.00 0.00 N+0 HETATM 89 C UNK 0 -2.151 -3.525 -0.464 0.00 0.00 C+0 HETATM 90 O UNK 0 -1.754 -2.984 -1.543 0.00 0.00 O+0 HETATM 91 H UNK 0 -3.805 -7.285 -2.489 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.557 -7.669 -2.308 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.069 -6.611 -3.667 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.669 -5.003 -2.185 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.396 -6.079 -0.762 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.964 -5.904 -1.050 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.304 -3.683 -3.107 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.930 -4.885 -2.835 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.466 -5.374 -3.546 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.813 -4.354 0.574 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.108 -2.428 -1.774 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.073 -1.737 1.074 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.990 -4.522 -0.179 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.960 -3.293 2.442 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.710 -5.009 1.851 0.00 0.00 H+0 HETATM 106 H UNK 0 -7.232 -4.554 2.632 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.842 -4.720 0.834 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.183 -2.567 -1.862 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.343 -2.200 -0.449 0.00 0.00 H+0 HETATM 110 H UNK 0 -9.752 -0.813 0.566 0.00 0.00 H+0 HETATM 111 H UNK 0 -10.688 1.376 -2.588 0.00 0.00 H+0 HETATM 112 H UNK 0 -10.642 2.232 1.437 0.00 0.00 H+0 HETATM 113 H UNK 0 -13.062 2.075 -0.511 0.00 0.00 H+0 HETATM 114 H UNK 0 -12.372 0.768 0.469 0.00 0.00 H+0 HETATM 115 H UNK 0 -15.056 1.084 2.288 0.00 0.00 H+0 HETATM 116 H UNK 0 -12.209 4.300 -0.144 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.315 3.736 2.330 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.546 4.656 3.187 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.442 6.761 2.658 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.559 5.167 2.517 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.168 6.551 0.586 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.837 7.436 1.955 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.263 6.267 -1.501 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.865 4.404 0.693 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.359 4.352 1.080 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.646 3.988 -0.646 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.198 1.764 1.356 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.936 2.924 0.933 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.527 4.603 -0.294 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.850 3.968 -1.792 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.376 5.807 -1.302 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.531 5.412 0.510 0.00 0.00 H+0 HETATM 133 H UNK 0 1.694 4.695 -1.036 0.00 0.00 H+0 HETATM 134 H UNK 0 1.048 3.658 0.316 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.104 3.380 -2.489 0.00 0.00 H+0 HETATM 136 H UNK 0 1.447 2.661 -1.942 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.366 -1.260 -0.137 0.00 0.00 H+0 HETATM 138 H UNK 0 1.667 -0.730 -1.794 0.00 0.00 H+0 HETATM 139 H UNK 0 3.782 -1.401 -1.896 0.00 0.00 H+0 HETATM 140 H UNK 0 2.807 -3.513 -1.848 0.00 0.00 H+0 HETATM 141 H UNK 0 4.557 -3.703 -1.902 0.00 0.00 H+0 HETATM 142 H UNK 0 4.492 -4.317 1.936 0.00 0.00 H+0 HETATM 143 H UNK 0 5.307 -1.819 0.704 0.00 0.00 H+0 HETATM 144 H UNK 0 7.603 -0.640 0.462 0.00 0.00 H+0 HETATM 145 H UNK 0 7.841 0.558 -2.280 0.00 0.00 H+0 HETATM 146 H UNK 0 10.207 0.500 -1.542 0.00 0.00 H+0 HETATM 147 H UNK 0 9.452 1.923 -0.830 0.00 0.00 H+0 HETATM 148 H UNK 0 8.988 0.822 1.237 0.00 0.00 H+0 HETATM 149 H UNK 0 9.604 -0.788 0.726 0.00 0.00 H+0 HETATM 150 H UNK 0 11.048 0.487 2.305 0.00 0.00 H+0 HETATM 151 H UNK 0 11.376 1.707 1.087 0.00 0.00 H+0 HETATM 152 H UNK 0 12.107 -1.317 0.963 0.00 0.00 H+0 HETATM 153 H UNK 0 13.162 0.050 1.254 0.00 0.00 H+0 HETATM 154 H UNK 0 12.544 0.744 -1.284 0.00 0.00 H+0 HETATM 155 H UNK 0 11.659 -0.836 -1.324 0.00 0.00 H+0 HETATM 156 H UNK 0 13.543 -2.098 -0.710 0.00 0.00 H+0 HETATM 157 H UNK 0 13.858 -1.071 -2.206 0.00 0.00 H+0 HETATM 158 H UNK 0 14.895 -0.596 0.648 0.00 0.00 H+0 HETATM 159 H UNK 0 15.839 -1.159 -0.732 0.00 0.00 H+0 HETATM 160 H UNK 0 15.335 0.969 -2.014 0.00 0.00 H+0 HETATM 161 H UNK 0 14.425 1.566 -0.602 0.00 0.00 H+0 HETATM 162 H UNK 0 16.742 2.431 -0.663 0.00 0.00 H+0 HETATM 163 H UNK 0 16.366 1.425 0.836 0.00 0.00 H+0 HETATM 164 H UNK 0 17.587 -0.454 -0.061 0.00 0.00 H+0 HETATM 165 H UNK 0 19.535 1.687 -0.642 0.00 0.00 H+0 HETATM 166 H UNK 0 19.538 0.406 0.649 0.00 0.00 H+0 HETATM 167 H UNK 0 18.637 1.926 0.904 0.00 0.00 H+0 HETATM 168 H UNK 0 17.503 -0.461 -2.473 0.00 0.00 H+0 HETATM 169 H UNK 0 19.105 0.206 -2.134 0.00 0.00 H+0 HETATM 170 H UNK 0 17.777 1.342 -2.548 0.00 0.00 H+0 HETATM 171 H UNK 0 0.052 1.042 1.397 0.00 0.00 H+0 HETATM 172 H UNK 0 1.636 0.303 1.482 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.002 -0.337 3.254 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.300 -2.676 2.147 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.891 -4.157 3.746 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.172 -4.898 2.745 0.00 0.00 H+0 HETATM 177 H UNK 0 0.770 -5.236 2.579 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.479 -6.224 1.752 0.00 0.00 H+0 HETATM 179 H UNK 0 0.842 -3.654 0.816 0.00 0.00 H+0 HETATM 180 H UNK 0 0.303 -4.997 -0.171 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 1 3 94 95 CONECT 3 2 4 5 96 CONECT 4 3 97 98 99 CONECT 5 3 6 89 100 CONECT 6 5 7 101 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 13 102 CONECT 10 9 11 12 103 CONECT 11 10 104 105 106 CONECT 12 10 107 CONECT 13 9 14 108 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 109 110 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 111 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 27 112 CONECT 23 22 24 113 114 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 115 CONECT 27 22 28 116 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 117 118 CONECT 31 30 32 119 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 39 120 CONECT 35 34 36 121 122 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 123 CONECT 39 34 40 124 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 125 126 CONECT 43 42 44 127 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 51 128 CONECT 47 46 48 129 130 CONECT 48 47 49 131 132 CONECT 49 48 50 133 134 CONECT 50 49 51 135 136 CONECT 51 50 52 46 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 80 137 CONECT 55 54 56 138 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 63 139 CONECT 59 58 60 140 141 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 142 CONECT 63 58 64 143 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 144 CONECT 67 66 68 145 CONECT 68 67 69 146 147 CONECT 69 68 70 148 149 CONECT 70 69 71 150 151 CONECT 71 70 72 152 153 CONECT 72 71 73 154 155 CONECT 73 72 74 156 157 CONECT 74 73 75 158 159 CONECT 75 74 76 160 161 CONECT 76 75 77 162 163 CONECT 77 76 78 79 164 CONECT 78 77 165 166 167 CONECT 79 77 168 169 170 CONECT 80 54 81 171 172 CONECT 81 80 82 173 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 88 174 CONECT 85 84 86 175 176 CONECT 86 85 87 177 178 CONECT 87 86 88 179 180 CONECT 88 87 89 84 CONECT 89 88 90 5 CONECT 90 89 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 2 CONECT 95 2 CONECT 96 3 CONECT 97 4 CONECT 98 4 CONECT 99 4 CONECT 100 5 CONECT 101 6 CONECT 102 9 CONECT 103 10 CONECT 104 11 CONECT 105 11 CONECT 106 11 CONECT 107 12 CONECT 108 13 CONECT 109 16 CONECT 110 16 CONECT 111 19 CONECT 112 22 CONECT 113 23 CONECT 114 23 CONECT 115 26 CONECT 116 27 CONECT 117 30 CONECT 118 30 CONECT 119 31 CONECT 120 34 CONECT 121 35 CONECT 122 35 CONECT 123 38 CONECT 124 39 CONECT 125 42 CONECT 126 42 CONECT 127 43 CONECT 128 46 CONECT 129 47 CONECT 130 47 CONECT 131 48 CONECT 132 48 CONECT 133 49 CONECT 134 49 CONECT 135 50 CONECT 136 50 CONECT 137 54 CONECT 138 55 CONECT 139 58 CONECT 140 59 CONECT 141 59 CONECT 142 62 CONECT 143 63 CONECT 144 66 CONECT 145 67 CONECT 146 68 CONECT 147 68 CONECT 148 69 CONECT 149 69 CONECT 150 70 CONECT 151 70 CONECT 152 71 CONECT 153 71 CONECT 154 72 CONECT 155 72 CONECT 156 73 CONECT 157 73 CONECT 158 74 CONECT 159 74 CONECT 160 75 CONECT 161 75 CONECT 162 76 CONECT 163 76 CONECT 164 77 CONECT 165 78 CONECT 166 78 CONECT 167 78 CONECT 168 79 CONECT 169 79 CONECT 170 79 CONECT 171 80 CONECT 172 80 CONECT 173 81 CONECT 174 84 CONECT 175 85 CONECT 176 85 CONECT 177 86 CONECT 178 86 CONECT 179 87 CONECT 180 87 MASTER 0 0 0 0 0 0 0 0 180 0 364 0 END SMILES for NP0021712 (Laspartomycin)[H]OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C(\[H])=C(/[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])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])C([H])([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(=O)C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)N([H])C1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C(=O)O[H])C([H])([H])C(=O)O[H] INCHI for NP0021712 (Laspartomycin)InChI=1S/C58H90N12O20/c1-6-33(4)49-58(90)70-24-18-21-40(70)54(86)59-29-38(65-52(84)36(26-47(79)80)62-41(72)22-15-13-11-9-7-8-10-12-14-19-32(2)3)57(89)69-23-17-16-20-39(69)55(87)61-31-45(76)63-35(25-46(77)78)51(83)60-30-44(75)64-37(27-48(81)82)53(85)67-43(74)28-42(73)66-50(34(5)71)56(88)68-49/h15,22,32-40,49-50,71H,6-14,16-21,23-31H2,1-5H3,(H,59,86)(H,60,83)(H,61,87)(H,62,72)(H,63,76)(H,64,75)(H,65,84)(H,66,73)(H,68,88)(H,77,78)(H,79,80)(H,81,82)(H,67,74,85)/b22-15+/t33-,34-,35+,36+,37+,38+,39+,40+,49+,50+/m1/s1 3D Structure for NP0021712 (Laspartomycin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H90N12O20 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1275.4220 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1274.63943 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-3-{[(3S,7S,13S,16S,23S,29S,35S)-13-[(2R)-butan-2-yl]-23,29-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-2,6,12,15,18,20,22,25,28,31,34-undecaoxo-1,5,11,14,17,21,24,27,30,33-decaazatricyclo[33.4.0.0^{7,11}]nonatriacontan-3-yl]carbamoyl}-3-[(2E)-13-methyltetradec-2-enamido]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-3-{[(3S,7S,13S,16S,23S,29S,35S)-13-[(2R)-butan-2-yl]-23,29-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-2,6,12,15,18,20,22,25,28,31,34-undecaoxo-1,5,11,14,17,21,24,27,30,33-decaazatricyclo[33.4.0.0^{7,11}]nonatriacontan-3-yl]carbamoyl}-3-[(2E)-13-methyltetradec-2-enamido]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CC(=O)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H]2CCCCN2C(=O)[C@H](CNC(=O)[C@@H]2CCCN2C1=O)NC(=O)[C@H](CC(O)=O)NC(=O)\C=C\CCCCCCCCCC(C)C)[C@@H](C)O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H90N12O20/c1-6-33(4)49-58(90)70-24-18-21-40(70)54(86)59-29-38(65-52(84)36(26-47(79)80)62-41(72)22-15-13-11-9-7-8-10-12-14-19-32(2)3)57(89)69-23-17-16-20-39(69)55(87)61-31-45(76)63-35(25-46(77)78)51(83)60-30-44(75)64-37(27-48(81)82)53(85)67-43(74)28-42(73)66-50(34(5)71)56(88)68-49/h15,22,32-40,49-50,71H,6-14,16-21,23-31H2,1-5H3,(H,59,86)(H,60,83)(H,61,87)(H,62,72)(H,63,76)(H,64,75)(H,65,84)(H,66,73)(H,68,88)(H,77,78)(H,79,80)(H,81,82)(H,67,74,85)/b22-15+/t33-,34-,35+,36+,37+,38+,39+,40+,49+,50+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DSQHLPWCVYEPGM-GHJFOLTQSA-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 | NPA021238 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443189 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589219 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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