Showing NP-Card for 23-valine demalonylazalomycin F5a ester (NP0011592)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:13:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011592 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 23-valine demalonylazalomycin F5a ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 23-valine demalonylazalomycin F5a ester is found in Streptomyces sp. 211726. 23-valine demalonylazalomycin F5a ester was first documented in 2013 (PMID: 23481678). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011592 (23-valine demalonylazalomycin F5a ester)
Mrv1652307012121553D
182183 0 0 0 0 999 V2000
10.1168 4.9725 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4052 4.1568 -0.7841 N 0 0 0 0 0 0 0 0 0 0 0 0
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12.0044 3.0152 0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3984 3.2984 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5725 2.4246 -1.8875 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2723 1.1728 -1.6910 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4385 0.1536 -0.9491 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1783 -0.1378 -1.7393 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3348 -1.1575 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6953 -1.6720 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9619 -2.6526 0.9124 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6235 -3.0935 0.5445 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3712 -2.3834 0.6999 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0858 -1.0510 0.1629 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9336 -0.0070 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 -0.7744 0.4444 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.5259 -5.0333 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2759 3.1180 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.3300 4.5600 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0309 5.0560 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8547 5.9902 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4203 -1.4487 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6621 -1.3271 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1420 -2.4042 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2711 0.6881 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0578 4.0318 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8648 3.5310 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 1.3952 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 0.3402 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0011592 (23-valine demalonylazalomycin F5a ester)
RDKit 3D
182183 0 0 0 0 0 0 0 0999 V2000
10.1168 4.9725 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4052 4.1568 -0.7841 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2940 3.2313 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0044 3.0152 0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3984 3.2984 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5725 2.4246 -1.8875 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2723 1.1728 -1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4385 0.1536 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1783 -0.1378 -1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3348 -1.1575 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6953 -1.6720 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9619 -2.6526 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6235 -3.0935 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3712 -2.3834 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0858 -1.0510 0.1629 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9336 -0.0070 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 -0.7744 0.4444 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8176 -1.8018 -0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5763 -2.2580 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 -2.0701 -0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3618 -2.9877 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2993 -2.5049 2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0609 -4.0519 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5259 -5.0333 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 -5.4999 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 -5.7742 0.2596 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2227 -7.2448 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3337 -5.5170 -0.8700 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8636 -4.7345 -1.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9624 -4.9742 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1666 -5.7852 -0.7613 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8128 -6.8499 -1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9270 -6.3438 0.4115 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7435 -7.5586 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 -5.3192 1.1206 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5844 -6.0316 2.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6953 -4.5659 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9945 -4.1891 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1464 -4.0684 -0.0442 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6747 -4.0150 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9655 -2.8148 0.1815 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4390 -2.7083 1.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1716 -1.6510 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7403 -0.3099 0.1895 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2084 -0.4168 1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7039 0.5836 0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0283 1.8970 0.3903 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4221 2.7624 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4870 3.8240 -0.1175 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2146 4.9373 0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2418 6.1832 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 6.3974 -1.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0334 7.2617 0.4464 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9602 8.4987 -0.3009 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4532 6.8835 0.7282 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2339 6.4789 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1226 8.0810 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4623 3.3086 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0792 3.6749 0.3187 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9885 3.5992 -1.0576 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 2.7227 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0899 2.2875 -0.0975 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6613 1.9146 -1.2948 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0326 3.3283 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3230 2.7480 0.0803 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7066 3.3117 1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 3.1180 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8042 3.1838 -2.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5437 3.3949 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2394 2.8948 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1396 1.6296 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1301 0.5159 -0.1988 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8542 0.7276 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5088 2.1753 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2929 1.4635 -0.6172 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1812 2.0656 -1.8707 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8874 0.0297 -0.7044 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9867 -0.7476 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3300 4.5600 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0309 5.0560 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8547 5.9902 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4712 2.6287 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5791 4.0052 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8521 3.6896 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9590 2.3702 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2582 2.7777 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5165 0.7928 -2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2186 1.3567 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2324 0.5640 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0207 -0.7645 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5859 0.7469 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4986 -0.6278 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4203 -1.4487 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6621 -1.3271 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6406 -3.5830 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9216 -2.2451 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7361 -3.4442 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4591 -4.1876 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1420 -2.4042 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5190 -3.1125 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2183 -0.9877 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5691 0.5968 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5623 -0.4715 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2711 0.6881 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5001 -0.7759 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6242 -3.3501 2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 -2.2987 3.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 -1.6534 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3012 -4.1679 2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5771 -5.3822 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0717 -5.6971 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 -5.2027 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 -7.4471 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1613 -7.5152 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2086 -7.8324 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0757 -6.5288 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0148 -5.2801 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9342 -5.0196 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 -3.8994 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8300 -5.1127 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6371 -7.1524 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1739 -6.7034 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1053 -8.3088 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1319 -7.9983 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6443 -7.2986 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1107 -4.6835 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0357 -6.6269 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1908 -3.6010 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8828 -5.1211 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2127 -5.0425 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7947 -3.2917 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8451 -4.9295 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5586 -5.0422 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7583 -3.4050 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4927 -3.5515 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8656 -2.9179 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7520 -2.6675 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2164 -1.6007 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1088 -1.7506 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1697 -0.3416 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6444 2.1495 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2020 3.3203 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8959 2.1361 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9647 4.2216 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5618 7.4821 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0319 9.3456 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2145 8.5034 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4380 6.0827 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6886 5.4812 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0652 7.1947 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6259 6.4188 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8814 7.7486 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3870 8.7908 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6923 8.6148 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5067 2.1949 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5772 3.5980 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 4.6967 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 4.4778 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5517 3.1980 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 1.8618 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 1.3508 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2849 2.3730 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2920 4.2051 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0747 3.6823 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2163 1.6761 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7706 4.2878 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0507 2.4003 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4016 4.2083 -2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 3.0358 -3.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0578 4.0318 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8648 3.5310 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 1.3952 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 0.3402 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3564 1.5068 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8960 1.0130 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7832 -0.1972 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6166 3.2797 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8952 2.0381 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3795 1.5800 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9943 2.5185 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7150 -0.3020 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5310 -1.0449 -1.0233 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
3 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
21 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 1 1
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 2 0
51 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
55 57 1 0
49 58 1 0
58 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
67 69 2 0
69 70 1 0
70 71 2 0
71 72 1 0
72 73 1 0
47 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
72 17 1 0
77 44 1 0
1 79 1 0
1 80 1 0
1 81 1 0
4 82 1 0
5 83 1 0
5 84 1 0
5 85 1 0
6 86 1 0
7 87 1 0
7 88 1 0
8 89 1 0
8 90 1 0
9 91 1 0
9 92 1 0
10 93 1 0
11 94 1 0
12 95 1 0
12 96 1 0
13 97 1 0
13 98 1 0
14 99 1 0
14100 1 0
15101 1 6
16102 1 0
16103 1 0
16104 1 0
17105 1 1
22106 1 0
22107 1 0
22108 1 0
23109 1 0
24110 1 0
25111 1 0
26112 1 1
27113 1 0
27114 1 0
27115 1 0
28116 1 6
29117 1 0
30118 1 0
30119 1 0
31120 1 6
32121 1 0
33122 1 1
34123 1 0
34124 1 0
34125 1 0
35126 1 1
36127 1 0
37128 1 0
37129 1 0
38130 1 0
38131 1 0
39132 1 6
40133 1 0
40134 1 0
40135 1 0
41136 1 6
42137 1 0
43138 1 0
43139 1 0
45140 1 0
47141 1 1
48142 1 0
48143 1 0
49144 1 6
53145 1 1
54146 1 0
54147 1 0
55148 1 1
56149 1 0
56150 1 0
56151 1 0
57152 1 0
57153 1 0
57154 1 0
58155 1 0
58156 1 0
59157 1 1
60158 1 0
61159 1 0
61160 1 0
62161 1 1
63162 1 0
64163 1 0
64164 1 0
65165 1 1
66166 1 0
68167 1 0
68168 1 0
68169 1 0
69170 1 0
70171 1 0
71172 1 0
72173 1 6
73174 1 0
73175 1 0
73176 1 0
74177 1 0
74178 1 0
75179 1 1
76180 1 0
77181 1 6
78182 1 0
M END
3D SDF for NP0011592 (23-valine demalonylazalomycin F5a ester)
Mrv1652307012121553D
182183 0 0 0 0 999 V2000
10.1168 4.9725 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4052 4.1568 -0.7841 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2940 3.2313 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0044 3.0152 0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3984 3.2984 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5725 2.4246 -1.8875 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2723 1.1728 -1.6910 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4385 0.1536 -0.9491 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1783 -0.1378 -1.7393 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3348 -1.1575 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6953 -1.6720 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9619 -2.6526 0.9124 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6235 -3.0935 0.5445 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3712 -2.3834 0.6999 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0858 -1.0510 0.1629 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9336 -0.0070 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 -0.7744 0.4444 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8176 -1.8018 -0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5763 -2.2580 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 -2.0701 -0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3618 -2.9877 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2993 -2.5049 2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0609 -4.0519 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5259 -5.0333 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 -5.4999 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 -5.7742 0.2596 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2227 -7.2448 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3337 -5.5170 -0.8700 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8636 -4.7345 -1.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9624 -4.9742 -0.3375 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1666 -5.7852 -0.7613 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8128 -6.8499 -1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9270 -6.3438 0.4115 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7435 -7.5586 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 -5.3192 1.1206 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5844 -6.0316 2.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6953 -4.5659 0.2169 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9945 -4.1891 0.9112 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1464 -4.0684 -0.0442 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6747 -4.0150 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9655 -2.8148 0.1815 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4390 -2.7083 1.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1716 -1.6510 -0.2920 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7403 -0.3099 0.1895 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2084 -0.4168 1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7039 0.5836 0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0283 1.8970 0.3903 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4221 2.7624 -0.6634 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4870 3.8240 -0.1175 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2146 4.9373 0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2418 6.1832 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 6.3974 -1.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0334 7.2617 0.4464 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9602 8.4987 -0.3009 N 0 0 1 0 0 0 0 0 0 0 0 0
-8.4532 6.8835 0.7282 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2339 6.4789 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1226 8.0810 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4623 3.3086 0.8080 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0792 3.6749 0.3187 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9885 3.5992 -1.0576 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 2.7227 0.9291 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0899 2.2875 -0.0975 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6613 1.9146 -1.2948 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0326 3.3283 -0.2677 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3230 2.7480 0.0803 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7066 3.3117 1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 3.1180 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8042 3.1838 -2.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5437 3.3949 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2394 2.8948 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1396 1.6296 0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1301 0.5159 -0.1988 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8542 0.7276 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5088 2.1753 0.4379 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2929 1.4635 -0.6172 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1812 2.0656 -1.8707 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8874 0.0297 -0.7044 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9867 -0.7476 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3300 4.5600 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0309 5.0560 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8547 5.9902 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4712 2.6287 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5791 4.0052 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8521 3.6896 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9590 2.3702 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2582 2.7777 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5165 0.7928 -2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2186 1.3567 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2324 0.5640 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0207 -0.7645 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5859 0.7469 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4986 -0.6278 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4203 -1.4487 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6621 -1.3271 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6406 -3.5830 1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9216 -2.2451 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7361 -3.4442 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4591 -4.1876 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1420 -2.4042 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5190 -3.1125 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2183 -0.9877 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5691 0.5968 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5623 -0.4715 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2711 0.6881 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5001 -0.7759 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6242 -3.3501 2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 -2.2987 3.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 -1.6534 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3012 -4.1679 2.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5771 -5.3822 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0717 -5.6971 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 -5.2027 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3102 -7.4471 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1613 -7.5152 1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2086 -7.8324 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0757 -6.5288 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0148 -5.2801 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9342 -5.0196 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 -3.8994 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8300 -5.1127 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6371 -7.1524 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1739 -6.7034 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1053 -8.3088 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1319 -7.9983 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6443 -7.2986 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1107 -4.6835 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0357 -6.6269 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1908 -3.6010 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8828 -5.1211 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2127 -5.0425 1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7947 -3.2917 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8451 -4.9295 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5586 -5.0422 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7583 -3.4050 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4927 -3.5515 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8656 -2.9179 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7520 -2.6675 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2164 -1.6007 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1088 -1.7506 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1697 -0.3416 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6444 2.1495 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2020 3.3203 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8959 2.1361 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9647 4.2216 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5618 7.4821 1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0319 9.3456 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2145 8.5034 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4380 6.0827 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6886 5.4812 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0652 7.1947 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6259 6.4188 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8814 7.7486 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3870 8.7908 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6923 8.6148 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5067 2.1949 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5772 3.5980 1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 4.6967 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 4.4778 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5517 3.1980 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6298 1.8618 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 1.3508 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2849 2.3730 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2920 4.2051 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0747 3.6823 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2163 1.6761 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7706 4.2878 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0507 2.4003 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4016 4.2083 -2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 3.0358 -3.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0578 4.0318 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8648 3.5310 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0573 1.3952 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0395 0.3402 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3564 1.5068 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8960 1.0130 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7832 -0.1972 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6166 3.2797 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8952 2.0381 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3795 1.5800 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9943 2.5185 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7150 -0.3020 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5310 -1.0449 -1.0233 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
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7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
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13 14 1 0 0 0 0
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21 23 2 0 0 0 0
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26 27 1 0 0 0 0
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28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
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31 33 1 0 0 0 0
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35 36 1 0 0 0 0
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41 42 1 0 0 0 0
41 43 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
49 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
47 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
72 17 1 0 0 0 0
77 44 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 0 0 0 0
5 84 1 0 0 0 0
5 85 1 0 0 0 0
6 86 1 0 0 0 0
7 87 1 0 0 0 0
7 88 1 0 0 0 0
8 89 1 0 0 0 0
8 90 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
10 93 1 0 0 0 0
11 94 1 0 0 0 0
12 95 1 0 0 0 0
12 96 1 0 0 0 0
13 97 1 0 0 0 0
13 98 1 0 0 0 0
14 99 1 0 0 0 0
14100 1 0 0 0 0
15101 1 6 0 0 0
16102 1 0 0 0 0
16103 1 0 0 0 0
16104 1 0 0 0 0
17105 1 1 0 0 0
22106 1 0 0 0 0
22107 1 0 0 0 0
22108 1 0 0 0 0
23109 1 0 0 0 0
24110 1 0 0 0 0
25111 1 0 0 0 0
26112 1 1 0 0 0
27113 1 0 0 0 0
27114 1 0 0 0 0
27115 1 0 0 0 0
28116 1 6 0 0 0
29117 1 0 0 0 0
30118 1 0 0 0 0
30119 1 0 0 0 0
31120 1 6 0 0 0
32121 1 0 0 0 0
33122 1 1 0 0 0
34123 1 0 0 0 0
34124 1 0 0 0 0
34125 1 0 0 0 0
35126 1 1 0 0 0
36127 1 0 0 0 0
37128 1 0 0 0 0
37129 1 0 0 0 0
38130 1 0 0 0 0
38131 1 0 0 0 0
39132 1 6 0 0 0
40133 1 0 0 0 0
40134 1 0 0 0 0
40135 1 0 0 0 0
41136 1 6 0 0 0
42137 1 0 0 0 0
43138 1 0 0 0 0
43139 1 0 0 0 0
45140 1 0 0 0 0
47141 1 1 0 0 0
48142 1 0 0 0 0
48143 1 0 0 0 0
49144 1 6 0 0 0
53145 1 1 0 0 0
54146 1 0 0 0 0
54147 1 0 0 0 0
55148 1 1 0 0 0
56149 1 0 0 0 0
56150 1 0 0 0 0
56151 1 0 0 0 0
57152 1 0 0 0 0
57153 1 0 0 0 0
57154 1 0 0 0 0
58155 1 0 0 0 0
58156 1 0 0 0 0
59157 1 1 0 0 0
60158 1 0 0 0 0
61159 1 0 0 0 0
61160 1 0 0 0 0
62161 1 1 0 0 0
63162 1 0 0 0 0
64163 1 0 0 0 0
64164 1 0 0 0 0
65165 1 1 0 0 0
66166 1 0 0 0 0
68167 1 0 0 0 0
68168 1 0 0 0 0
68169 1 0 0 0 0
69170 1 0 0 0 0
70171 1 0 0 0 0
71172 1 0 0 0 0
72173 1 6 0 0 0
73174 1 0 0 0 0
73175 1 0 0 0 0
73176 1 0 0 0 0
74177 1 0 0 0 0
74178 1 0 0 0 0
75179 1 1 0 0 0
76180 1 0 0 0 0
77181 1 6 0 0 0
78182 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011592
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])O[C@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(\C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\C([H])([H])[H])\N([H])C([H])([H])[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H104N4O15/c1-35(2)53(60)57(74)76-45-29-43(64)28-44(65)30-48(67)36(3)21-18-23-40(7)54(39(6)20-16-14-12-13-15-17-27-63-58(61-10)62-11)77-56(73)41(8)24-19-22-37(4)49(68)33-50(69)42(9)47(66)26-25-38(5)52(71)34-59(75)55(72)51(70)32-46(31-45)78-59/h12-13,18-19,21-24,35,37-40,42-55,64-72,75H,14-17,20,25-34,60H2,1-11H3,(H2,61,62,63)/b13-12+,22-19-,23-18-,36-21-,41-24-/t37-,38-,39-,40+,42+,43+,44+,45-,46-,47+,48-,49+,50+,51+,52-,53-,54-,55-,59+/m0/s1
> <INCHI_KEY>
PVRLQRUKGWFMCF-HMIRXIHSSA-N
> <FORMULA>
C59H104N4O15
> <MOLECULAR_WEIGHT>
1109.494
> <EXACT_MASS>
1108.749818665
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
126.11385065796478
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,3S,5R,7R,9S,10Z,12Z,14R,15S,18Z,20Z,22S,23R,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(2S,6E)-10-[(E)-N',N''-dimethylcarbamimidamido]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl (2S)-2-amino-3-methylbutanoate
> <ALOGPS_LOGP>
2.61
> <JCHEM_LOGP>
2.524223397895467
> <ALOGPS_LOGS>
-4.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
13.153407424865112
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.926785877765269
> <JCHEM_PKA_STRONGEST_BASIC>
12.214589532972727
> <JCHEM_POLAR_SURFACE_AREA>
326.57000000000005
> <JCHEM_REFRACTIVITY>
306.6071999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.12e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,7R,9S,10Z,12Z,14R,15S,18Z,20Z,22S,23R,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(2S,6E)-10-[(E)-N',N''-dimethylcarbamimidamido]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl (2S)-2-amino-3-methylbutanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011592 (23-valine demalonylazalomycin F5a ester)
RDKit 3D
182183 0 0 0 0 0 0 0 0999 V2000
10.1168 4.9725 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4052 4.1568 -0.7841 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2940 3.2313 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0044 3.0152 0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3984 3.2984 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5725 2.4246 -1.8875 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2723 1.1728 -1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4385 0.1536 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1783 -0.1378 -1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3348 -1.1575 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6953 -1.6720 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9619 -2.6526 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6235 -3.0935 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3712 -2.3834 0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0858 -1.0510 0.1629 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9336 -0.0070 0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 -0.7744 0.4444 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8176 -1.8018 -0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5763 -2.2580 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4913 -2.0701 -0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3618 -2.9877 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2993 -2.5049 2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0609 -4.0519 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5259 -5.0333 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 -5.4999 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 -5.7742 0.2596 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2227 -7.2448 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3337 -5.5170 -0.8700 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8636 -4.7345 -1.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9624 -4.9742 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1666 -5.7852 -0.7613 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8128 -6.8499 -1.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9270 -6.3438 0.4115 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7435 -7.5586 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 -5.3192 1.1206 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5844 -6.0316 2.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6953 -4.5659 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9945 -4.1891 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1464 -4.0684 -0.0442 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6747 -4.0150 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9655 -2.8148 0.1815 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4390 -2.7083 1.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1716 -1.6510 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7403 -0.3099 0.1895 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2084 -0.4168 1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7039 0.5836 0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0283 1.8970 0.3903 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4221 2.7624 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4870 3.8240 -0.1175 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2146 4.9373 0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2418 6.1832 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5784 6.3974 -1.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0334 7.2617 0.4464 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9602 8.4987 -0.3009 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4532 6.8835 0.7282 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2339 6.4789 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1226 8.0810 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4623 3.3086 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0792 3.6749 0.3187 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9885 3.5992 -1.0576 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 2.7227 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0899 2.2875 -0.0975 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6613 1.9146 -1.2948 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0326 3.3283 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3230 2.7480 0.0803 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7066 3.3117 1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 3.1180 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
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78182 1 0
M END
PDB for NP0011592 (23-valine demalonylazalomycin F5a ester)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 10.117 4.973 0.359 0.00 0.00 C+0 HETATM 2 N UNK 0 10.405 4.157 -0.784 0.00 0.00 N+0 HETATM 3 C UNK 0 11.294 3.231 -0.738 0.00 0.00 C+0 HETATM 4 N UNK 0 12.004 3.015 0.473 0.00 0.00 N+0 HETATM 5 C UNK 0 13.398 3.298 0.636 0.00 0.00 C+0 HETATM 6 N UNK 0 11.572 2.425 -1.888 0.00 0.00 N+0 HETATM 7 C UNK 0 12.272 1.173 -1.691 0.00 0.00 C+0 HETATM 8 C UNK 0 11.438 0.154 -0.949 0.00 0.00 C+0 HETATM 9 C UNK 0 10.178 -0.138 -1.739 0.00 0.00 C+0 HETATM 10 C UNK 0 9.335 -1.157 -1.011 0.00 0.00 C+0 HETATM 11 C UNK 0 9.695 -1.672 0.132 0.00 0.00 C+0 HETATM 12 C UNK 0 8.962 -2.653 0.912 0.00 0.00 C+0 HETATM 13 C UNK 0 7.624 -3.094 0.545 0.00 0.00 C+0 HETATM 14 C UNK 0 6.371 -2.383 0.700 0.00 0.00 C+0 HETATM 15 C UNK 0 6.086 -1.051 0.163 0.00 0.00 C+0 HETATM 16 C UNK 0 6.934 -0.007 0.788 0.00 0.00 C+0 HETATM 17 C UNK 0 4.577 -0.774 0.444 0.00 0.00 C+0 HETATM 18 O UNK 0 3.818 -1.802 -0.190 0.00 0.00 O+0 HETATM 19 C UNK 0 2.576 -2.258 0.238 0.00 0.00 C+0 HETATM 20 O UNK 0 1.491 -2.070 -0.444 0.00 0.00 O+0 HETATM 21 C UNK 0 2.362 -2.988 1.488 0.00 0.00 C+0 HETATM 22 C UNK 0 1.299 -2.505 2.448 0.00 0.00 C+0 HETATM 23 C UNK 0 3.061 -4.052 1.842 0.00 0.00 C+0 HETATM 24 C UNK 0 3.526 -5.033 0.882 0.00 0.00 C+0 HETATM 25 C UNK 0 2.694 -5.500 -0.028 0.00 0.00 C+0 HETATM 26 C UNK 0 1.266 -5.774 0.260 0.00 0.00 C+0 HETATM 27 C UNK 0 1.223 -7.245 0.705 0.00 0.00 C+0 HETATM 28 C UNK 0 0.334 -5.517 -0.870 0.00 0.00 C+0 HETATM 29 O UNK 0 0.864 -4.734 -1.887 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.962 -4.974 -0.338 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.167 -5.785 -0.761 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.813 -6.850 -1.587 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.927 -6.344 0.412 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.744 -7.559 0.035 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.771 -5.319 1.121 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.584 -6.032 2.027 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.695 -4.566 0.217 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.995 -4.189 0.911 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.146 -4.068 -0.044 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.675 -4.015 -1.498 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.965 -2.815 0.182 0.00 0.00 C+0 HETATM 42 O UNK 0 -8.439 -2.708 1.468 0.00 0.00 O+0 HETATM 43 C UNK 0 -7.172 -1.651 -0.292 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.740 -0.310 0.190 0.00 0.00 C+0 HETATM 45 O UNK 0 -8.208 -0.417 1.495 0.00 0.00 O+0 HETATM 46 O UNK 0 -6.704 0.584 0.171 0.00 0.00 O+0 HETATM 47 C UNK 0 -7.028 1.897 0.390 0.00 0.00 C+0 HETATM 48 C UNK 0 -6.422 2.762 -0.663 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.487 3.824 -0.118 0.00 0.00 C+0 HETATM 50 O UNK 0 -6.215 4.937 0.382 0.00 0.00 O+0 HETATM 51 C UNK 0 -6.242 6.183 -0.160 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.578 6.397 -1.188 0.00 0.00 O+0 HETATM 53 C UNK 0 -7.033 7.262 0.446 0.00 0.00 C+0 HETATM 54 N UNK 0 -6.960 8.499 -0.301 0.00 0.00 N+0 HETATM 55 C UNK 0 -8.453 6.883 0.728 0.00 0.00 C+0 HETATM 56 C UNK 0 -9.234 6.479 -0.481 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.123 8.081 1.396 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.462 3.309 0.808 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.079 3.675 0.319 0.00 0.00 C+0 HETATM 60 O UNK 0 -2.989 3.599 -1.058 0.00 0.00 O+0 HETATM 61 C UNK 0 -2.105 2.723 0.929 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.090 2.288 -0.098 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.661 1.915 -1.295 0.00 0.00 O+0 HETATM 64 C UNK 0 -0.033 3.328 -0.268 0.00 0.00 C+0 HETATM 65 C UNK 0 1.323 2.748 0.080 0.00 0.00 C+0 HETATM 66 O UNK 0 1.707 3.312 1.296 0.00 0.00 O+0 HETATM 67 C UNK 0 2.276 3.118 -1.002 0.00 0.00 C+0 HETATM 68 C UNK 0 1.804 3.184 -2.398 0.00 0.00 C+0 HETATM 69 C UNK 0 3.544 3.395 -0.759 0.00 0.00 C+0 HETATM 70 C UNK 0 4.239 2.895 0.411 0.00 0.00 C+0 HETATM 71 C UNK 0 4.140 1.630 0.762 0.00 0.00 C+0 HETATM 72 C UNK 0 4.130 0.516 -0.199 0.00 0.00 C+0 HETATM 73 C UNK 0 4.854 0.728 -1.469 0.00 0.00 C+0 HETATM 74 C UNK 0 -8.509 2.175 0.438 0.00 0.00 C+0 HETATM 75 C UNK 0 -9.293 1.464 -0.617 0.00 0.00 C+0 HETATM 76 O UNK 0 -9.181 2.066 -1.871 0.00 0.00 O+0 HETATM 77 C UNK 0 -8.887 0.030 -0.704 0.00 0.00 C+0 HETATM 78 O UNK 0 -9.987 -0.748 -0.277 0.00 0.00 O+0 HETATM 79 H UNK 0 9.330 4.560 1.020 0.00 0.00 H+0 HETATM 80 H UNK 0 11.031 5.056 1.015 0.00 0.00 H+0 HETATM 81 H UNK 0 9.855 5.990 0.031 0.00 0.00 H+0 HETATM 82 H UNK 0 11.471 2.629 1.281 0.00 0.00 H+0 HETATM 83 H UNK 0 13.579 4.005 1.480 0.00 0.00 H+0 HETATM 84 H UNK 0 13.852 3.690 -0.301 0.00 0.00 H+0 HETATM 85 H UNK 0 13.959 2.370 0.911 0.00 0.00 H+0 HETATM 86 H UNK 0 11.258 2.778 -2.809 0.00 0.00 H+0 HETATM 87 H UNK 0 12.517 0.793 -2.720 0.00 0.00 H+0 HETATM 88 H UNK 0 13.219 1.357 -1.136 0.00 0.00 H+0 HETATM 89 H UNK 0 11.232 0.564 0.048 0.00 0.00 H+0 HETATM 90 H UNK 0 12.021 -0.765 -0.853 0.00 0.00 H+0 HETATM 91 H UNK 0 9.586 0.747 -1.970 0.00 0.00 H+0 HETATM 92 H UNK 0 10.499 -0.628 -2.669 0.00 0.00 H+0 HETATM 93 H UNK 0 8.420 -1.449 -1.494 0.00 0.00 H+0 HETATM 94 H UNK 0 10.662 -1.327 0.555 0.00 0.00 H+0 HETATM 95 H UNK 0 9.641 -3.583 1.085 0.00 0.00 H+0 HETATM 96 H UNK 0 8.922 -2.245 1.981 0.00 0.00 H+0 HETATM 97 H UNK 0 7.736 -3.444 -0.583 0.00 0.00 H+0 HETATM 98 H UNK 0 7.459 -4.188 0.969 0.00 0.00 H+0 HETATM 99 H UNK 0 6.142 -2.404 1.840 0.00 0.00 H+0 HETATM 100 H UNK 0 5.519 -3.112 0.374 0.00 0.00 H+0 HETATM 101 H UNK 0 6.218 -0.988 -0.941 0.00 0.00 H+0 HETATM 102 H UNK 0 7.569 0.597 0.151 0.00 0.00 H+0 HETATM 103 H UNK 0 7.562 -0.472 1.572 0.00 0.00 H+0 HETATM 104 H UNK 0 6.271 0.688 1.433 0.00 0.00 H+0 HETATM 105 H UNK 0 4.500 -0.776 1.537 0.00 0.00 H+0 HETATM 106 H UNK 0 0.624 -3.350 2.651 0.00 0.00 H+0 HETATM 107 H UNK 0 1.830 -2.299 3.404 0.00 0.00 H+0 HETATM 108 H UNK 0 0.738 -1.653 2.070 0.00 0.00 H+0 HETATM 109 H UNK 0 3.301 -4.168 2.921 0.00 0.00 H+0 HETATM 110 H UNK 0 4.577 -5.382 0.927 0.00 0.00 H+0 HETATM 111 H UNK 0 3.072 -5.697 -1.033 0.00 0.00 H+0 HETATM 112 H UNK 0 0.980 -5.203 1.185 0.00 0.00 H+0 HETATM 113 H UNK 0 0.310 -7.447 1.265 0.00 0.00 H+0 HETATM 114 H UNK 0 2.161 -7.515 1.218 0.00 0.00 H+0 HETATM 115 H UNK 0 1.209 -7.832 -0.243 0.00 0.00 H+0 HETATM 116 H UNK 0 0.076 -6.529 -1.305 0.00 0.00 H+0 HETATM 117 H UNK 0 1.015 -5.280 -2.698 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.934 -5.020 0.768 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.069 -3.899 -0.603 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.830 -5.113 -1.316 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.637 -7.152 -2.045 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.174 -6.703 1.164 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.105 -8.309 -0.432 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.132 -7.998 0.987 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.644 -7.299 -0.558 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.111 -4.684 1.733 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.036 -6.627 2.589 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.191 -3.601 -0.058 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.883 -5.121 -0.724 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.213 -5.043 1.611 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.795 -3.292 1.498 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.845 -4.930 0.020 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.559 -5.042 -1.896 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.758 -3.405 -1.573 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.493 -3.551 -2.103 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.866 -2.918 -0.485 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.752 -2.668 2.157 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.216 -1.601 -1.411 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.109 -1.751 -0.027 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.170 -0.342 1.590 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.644 2.150 1.423 0.00 0.00 H+0 HETATM 142 H UNK 0 -7.202 3.320 -1.245 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.896 2.136 -1.413 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.965 4.222 -1.014 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.562 7.482 1.438 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.032 9.346 0.284 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.215 8.503 -1.005 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.438 6.083 1.513 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.689 5.481 -0.261 0.00 0.00 H+0 HETATM 150 H UNK 0 -10.065 7.195 -0.675 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.626 6.419 -1.400 0.00 0.00 H+0 HETATM 152 H UNK 0 -9.881 7.749 2.134 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.387 8.791 1.803 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.692 8.615 0.595 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.507 2.195 0.794 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.577 3.598 1.865 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.784 4.697 0.641 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.813 4.478 -1.482 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.552 3.198 1.790 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.630 1.862 1.372 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.626 1.351 0.319 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.285 2.373 -2.085 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.292 4.205 0.359 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.075 3.682 -1.318 0.00 0.00 H+0 HETATM 165 H UNK 0 1.216 1.676 0.245 0.00 0.00 H+0 HETATM 166 H UNK 0 1.771 4.288 1.135 0.00 0.00 H+0 HETATM 167 H UNK 0 1.051 2.400 -2.632 0.00 0.00 H+0 HETATM 168 H UNK 0 1.402 4.208 -2.639 0.00 0.00 H+0 HETATM 169 H UNK 0 2.634 3.036 -3.140 0.00 0.00 H+0 HETATM 170 H UNK 0 4.058 4.032 -1.471 0.00 0.00 H+0 HETATM 171 H UNK 0 4.865 3.531 1.027 0.00 0.00 H+0 HETATM 172 H UNK 0 4.057 1.395 1.812 0.00 0.00 H+0 HETATM 173 H UNK 0 3.039 0.340 -0.498 0.00 0.00 H+0 HETATM 174 H UNK 0 4.356 1.507 -2.125 0.00 0.00 H+0 HETATM 175 H UNK 0 5.896 1.013 -1.435 0.00 0.00 H+0 HETATM 176 H UNK 0 4.783 -0.197 -2.116 0.00 0.00 H+0 HETATM 177 H UNK 0 -8.617 3.280 0.224 0.00 0.00 H+0 HETATM 178 H UNK 0 -8.895 2.038 1.450 0.00 0.00 H+0 HETATM 179 H UNK 0 -10.380 1.580 -0.332 0.00 0.00 H+0 HETATM 180 H UNK 0 -9.994 2.519 -2.166 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.715 -0.302 -1.766 0.00 0.00 H+0 HETATM 182 H UNK 0 -10.531 -1.045 -1.023 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 CONECT 3 2 4 6 CONECT 4 3 5 82 CONECT 5 4 83 84 85 CONECT 6 3 7 86 CONECT 7 6 8 87 88 CONECT 8 7 9 89 90 CONECT 9 8 10 91 92 CONECT 10 9 11 93 CONECT 11 10 12 94 CONECT 12 11 13 95 96 CONECT 13 12 14 97 98 CONECT 14 13 15 99 100 CONECT 15 14 16 17 101 CONECT 16 15 102 103 104 CONECT 17 15 18 72 105 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 23 CONECT 22 21 106 107 108 CONECT 23 21 24 109 CONECT 24 23 25 110 CONECT 25 24 26 111 CONECT 26 25 27 28 112 CONECT 27 26 113 114 115 CONECT 28 26 29 30 116 CONECT 29 28 117 CONECT 30 28 31 118 119 CONECT 31 30 32 33 120 CONECT 32 31 121 CONECT 33 31 34 35 122 CONECT 34 33 123 124 125 CONECT 35 33 36 37 126 CONECT 36 35 127 CONECT 37 35 38 128 129 CONECT 38 37 39 130 131 CONECT 39 38 40 41 132 CONECT 40 39 133 134 135 CONECT 41 39 42 43 136 CONECT 42 41 137 CONECT 43 41 44 138 139 CONECT 44 43 45 46 77 CONECT 45 44 140 CONECT 46 44 47 CONECT 47 46 48 74 141 CONECT 48 47 49 142 143 CONECT 49 48 50 58 144 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 55 145 CONECT 54 53 146 147 CONECT 55 53 56 57 148 CONECT 56 55 149 150 151 CONECT 57 55 152 153 154 CONECT 58 49 59 155 156 CONECT 59 58 60 61 157 CONECT 60 59 158 CONECT 61 59 62 159 160 CONECT 62 61 63 64 161 CONECT 63 62 162 CONECT 64 62 65 163 164 CONECT 65 64 66 67 165 CONECT 66 65 166 CONECT 67 65 68 69 CONECT 68 67 167 168 169 CONECT 69 67 70 170 CONECT 70 69 71 171 CONECT 71 70 72 172 CONECT 72 71 73 17 173 CONECT 73 72 174 175 176 CONECT 74 47 75 177 178 CONECT 75 74 76 77 179 CONECT 76 75 180 CONECT 77 75 78 44 181 CONECT 78 77 182 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 4 CONECT 83 5 CONECT 84 5 CONECT 85 5 CONECT 86 6 CONECT 87 7 CONECT 88 7 CONECT 89 8 CONECT 90 8 CONECT 91 9 CONECT 92 9 CONECT 93 10 CONECT 94 11 CONECT 95 12 CONECT 96 12 CONECT 97 13 CONECT 98 13 CONECT 99 14 CONECT 100 14 CONECT 101 15 CONECT 102 16 CONECT 103 16 CONECT 104 16 CONECT 105 17 CONECT 106 22 CONECT 107 22 CONECT 108 22 CONECT 109 23 CONECT 110 24 CONECT 111 25 CONECT 112 26 CONECT 113 27 CONECT 114 27 CONECT 115 27 CONECT 116 28 CONECT 117 29 CONECT 118 30 CONECT 119 30 CONECT 120 31 CONECT 121 32 CONECT 122 33 CONECT 123 34 CONECT 124 34 CONECT 125 34 CONECT 126 35 CONECT 127 36 CONECT 128 37 CONECT 129 37 CONECT 130 38 CONECT 131 38 CONECT 132 39 CONECT 133 40 CONECT 134 40 CONECT 135 40 CONECT 136 41 CONECT 137 42 CONECT 138 43 CONECT 139 43 CONECT 140 45 CONECT 141 47 CONECT 142 48 CONECT 143 48 CONECT 144 49 CONECT 145 53 CONECT 146 54 CONECT 147 54 CONECT 148 55 CONECT 149 56 CONECT 150 56 CONECT 151 56 CONECT 152 57 CONECT 153 57 CONECT 154 57 CONECT 155 58 CONECT 156 58 CONECT 157 59 CONECT 158 60 CONECT 159 61 CONECT 160 61 CONECT 161 62 CONECT 162 63 CONECT 163 64 CONECT 164 64 CONECT 165 65 CONECT 166 66 CONECT 167 68 CONECT 168 68 CONECT 169 68 CONECT 170 69 CONECT 171 70 CONECT 172 71 CONECT 173 72 CONECT 174 73 CONECT 175 73 CONECT 176 73 CONECT 177 74 CONECT 178 74 CONECT 179 75 CONECT 180 76 CONECT 181 77 CONECT 182 78 MASTER 0 0 0 0 0 0 0 0 182 0 366 0 END SMILES for NP0011592 (23-valine demalonylazalomycin F5a ester)[H]O[C@]1([H])C([H])([H])[C@@]2([H])O[C@](O[H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(\C(=O)O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N\C([H])([H])[H])\N([H])C([H])([H])[H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[H] INCHI for NP0011592 (23-valine demalonylazalomycin F5a ester)InChI=1S/C59H104N4O15/c1-35(2)53(60)57(74)76-45-29-43(64)28-44(65)30-48(67)36(3)21-18-23-40(7)54(39(6)20-16-14-12-13-15-17-27-63-58(61-10)62-11)77-56(73)41(8)24-19-22-37(4)49(68)33-50(69)42(9)47(66)26-25-38(5)52(71)34-59(75)55(72)51(70)32-46(31-45)78-59/h12-13,18-19,21-24,35,37-40,42-55,64-72,75H,14-17,20,25-34,60H2,1-11H3,(H2,61,62,63)/b13-12+,22-19-,23-18-,36-21-,41-24-/t37-,38-,39-,40+,42+,43+,44+,45-,46-,47+,48-,49+,50+,51+,52-,53-,54-,55-,59+/m0/s1 3D Structure for NP0011592 (23-valine demalonylazalomycin F5a ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H104N4O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1109.4940 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1108.74982 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,3S,5R,7R,9S,10Z,12Z,14R,15S,18Z,20Z,22S,23R,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(2S,6E)-10-[(E)-N',N''-dimethylcarbamimidamido]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl (2S)-2-amino-3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,3S,5R,7R,9S,10Z,12Z,14R,15S,18Z,20Z,22S,23R,25R,26R,27R,30S,31S,33R,34S,35R)-15-[(2S,6E)-10-[(E)-N',N''-dimethylcarbamimidamido]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl (2S)-2-amino-3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CNC(NCCCC=CCCC[C@H](C)[C@@H]1OC(=O)\C(C)=C/C=C\C(C)C(O)CC(O)C(C)C(O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)\C(C)=C/C=C\C1C)OC(=O)C(N)C(C)C)=NC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H104N4O15/c1-35(2)53(60)57(74)76-45-29-43(64)28-44(65)30-48(67)36(3)21-18-23-40(7)54(39(6)20-16-14-12-13-15-17-27-63-58(61-10)62-11)77-56(73)41(8)24-19-22-37(4)49(68)33-50(69)42(9)47(66)26-25-38(5)52(71)34-59(75)55(72)51(70)32-46(31-45)78-59/h12-13,18-19,21-24,35,37-40,42-55,64-72,75H,14-17,20,25-34,60H2,1-11H3,(H2,61,62,63)/b13-12?,22-19-,23-18-,36-21-,41-24-/t37?,38-,39-,40?,42?,43+,44+,45-,46-,47?,48-,49?,50?,51+,52-,53?,54-,55-,59+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PVRLQRUKGWFMCF-HMIRXIHSSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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