Showing NP-Card for Thioholgamide A (NP0017043)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:52:11 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:24:24 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017043 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thioholgamide A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thioholgamide A is found in Streptomyces. Thioholgamide A was first documented in 2017 (PMID: 28981254). Based on a literature review very few articles have been published on CHEMBL4172007. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017043 (Thioholgamide A)
Mrv1652307042107243D
171173 0 0 0 0 999 V2000
-13.5767 4.4558 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1774 3.4545 1.4318 S 0 0 0 0 0 0 0 0 0 0 0 0
-12.6414 2.1005 2.5778 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3436 1.3011 2.8116 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8962 0.8148 1.4250 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9015 -0.0255 0.8842 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8961 -0.5224 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6844 -0.1722 -1.4335 S 0 0 0 0 0 0 0 0 0 0 0 0
-13.0557 -1.3772 -0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2562 -0.5629 -0.8934 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.2200 -0.7110 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0282 -1.5825 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4199 0.0756 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4053 -0.0452 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6621 0.9296 -0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7393 -1.9460 -2.2581 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4852 -2.8077 -2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8850 -2.7808 -2.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5140 0.4362 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4977 1.2738 0.3615 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.8640 -0.5666 2.1623 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4092 -0.7403 1.9658 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8895 -1.7939 2.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1014 -2.3389 0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5841 -0.7431 -0.3625 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7420 -0.1110 -1.3737 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.4234 -1.1078 -1.2344 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0713 1.9797 -3.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1762 0.8010 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 1.1779 -0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1890 0.2156 -2.2045 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 0.0541 -1.6313 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5433 -0.8980 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 -1.4714 -0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4068 -1.4075 0.4014 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 -0.9010 1.5190 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2981 -1.0756 2.7998 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0721 -0.5612 3.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 -0.3930 2.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 -1.7939 1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0445 -3.0471 1.8557 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6805 -1.4414 1.9159 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4159 -0.6335 2.8209 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4007 0.8404 2.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8353 -1.0604 3.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3006 -0.6966 4.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7083 -1.7519 2.1979 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3535 -1.4672 0.9426 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9528 -0.1100 0.7573 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0729 0.1931 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9356 0.8472 2.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0119 1.0882 3.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2781 0.6715 3.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4296 0.0174 2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3743 -0.2217 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7350 -2.0579 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2522 -3.2595 -0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6027 -1.4949 -1.5353 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0020 -0.2576 -1.9433 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4180 0.0023 -3.3998 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8255 1.1802 -3.8643 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8910 0.2513 -3.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4704 1.4029 -2.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7993 1.3280 -3.0358 N 0 3 0 0 0 4 0 0 0 0 0 0
13.7639 2.2972 -2.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0891 0.1712 -3.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.7936 -1.7726 -4.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5338 -0.1962 -1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8494 -1.0303 -2.4344 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.6525 2.0730 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5394 1.7216 -2.6683 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0918 1.4125 -1.5598 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2750 2.0886 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2191 3.8306 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2021 5.3332 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2111 4.8267 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4243 1.5160 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9637 2.5387 3.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5810 0.4299 3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6178 1.9631 3.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
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-17.6532 0.9732 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.3319 -0.5579 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9422 -0.5730 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5343 -1.1230 -3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8410 0.1587 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8962 -0.9333 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1662 -1.2278 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4332 -1.8581 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0346 2.7111 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2724 1.5789 -3.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 1.8788 -3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 2.9886 -2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0017 -0.1187 -3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1116 -0.4039 -2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6029 -2.5014 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4594 0.1236 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1310 -2.1510 2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7003 0.3072 3.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 -1.3704 4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3974 -0.1496 4.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0636 0.5785 3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6776 -0.0877 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 -0.9972 3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3440 -1.8802 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9039 -0.6916 3.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0130 1.0244 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3862 1.2028 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7634 1.4085 3.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.3742 -2.1120 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1862 0.7040 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4479 -0.1138 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9519 1.1819 3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8803 1.6032 4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1375 0.8621 4.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.7565 1.7943 -3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9630 2.2391 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9019 2.3139 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4265 3.3409 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7706 2.1324 -3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.7452 -1.8826 -4.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9176 -2.5380 -3.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3677 0.2351 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3248 2.7561 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6672 3.7909 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 2.1004 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8717 1.4902 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 2.2834 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 3.0880 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
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21108 1 0 0 0 0
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86171 1 0 0 0 0
M CHG 1 74 1
M END
3D MOL for NP0017043 (Thioholgamide A)
RDKit 3D
171173 0 0 0 0 0 0 0 0999 V2000
-13.5767 4.4558 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1774 3.4545 1.4318 S 0 0 0 0 0 0 0 0 0 0 0 0
-12.6414 2.1005 2.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3436 1.3011 2.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8962 0.8148 1.4250 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9015 -0.0255 0.8842 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8961 -0.5224 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6844 -0.1722 -1.4335 S 0 0 0 0 0 0 0 0 0 0 0 0
-13.0557 -1.3772 -0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2562 -0.5629 -0.8934 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.2200 -0.7110 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0282 -1.5825 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4199 0.0756 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4053 -0.0452 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6621 0.9296 -0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7393 -1.9460 -2.2581 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4852 -2.8077 -2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8850 -2.7808 -2.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5140 0.4362 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4977 1.2738 0.3615 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.8640 -0.5666 2.1623 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4092 -0.7403 1.9658 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8895 -1.7939 2.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3103 -1.2930 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7420 -0.1110 -1.3737 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.3742 1.1779 -0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.5656 0.0541 -1.6313 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5433 -0.8980 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 -1.4714 -0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.1476 -0.9010 1.5190 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2981 -1.0756 2.7998 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0721 -0.5612 3.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 -0.3930 2.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 -1.7939 1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0445 -3.0471 1.8557 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6805 -1.4414 1.9159 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4159 -0.6335 2.8209 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4007 0.8404 2.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8353 -1.0604 3.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3006 -0.6966 4.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7083 -1.7519 2.1979 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3535 -1.4672 0.9426 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9528 -0.1100 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0729 0.1931 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9356 0.8472 2.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0119 1.0882 3.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2781 0.6715 3.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4296 0.0174 2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3743 -0.2217 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7350 -2.0579 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.4180 0.0023 -3.3998 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8255 1.1802 -3.8643 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8910 0.2513 -3.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4704 1.4029 -2.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7993 1.3280 -3.0358 N 0 0 0 0 0 4 0 0 0 0 0 0
13.7639 2.2972 -2.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0891 0.1712 -3.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9092 -0.4859 -3.8686 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.0017 -0.1187 -3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1116 -0.4039 -2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6029 -2.5014 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4594 0.1236 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1310 -2.1510 2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7003 0.3072 3.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 -1.3704 4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3974 -0.1496 4.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0636 0.5785 3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6776 -0.0877 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 -0.9972 3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3440 -1.8802 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9039 -0.6916 3.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0130 1.0244 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3862 1.2028 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7634 1.4085 3.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9891 -2.7353 2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3742 -2.1120 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1862 0.7040 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4479 -0.1138 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9519 1.1819 3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8803 1.6032 4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1375 0.8621 4.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.4731 -0.7390 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0160 -2.1100 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.7565 1.7943 -3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9630 2.2391 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9019 2.3139 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4265 3.3409 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7706 2.1324 -3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0717 -0.1945 -3.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5427 -1.8487 -5.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7452 -1.8826 -4.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9176 -2.5380 -3.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3677 0.2351 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3248 2.7561 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6672 3.7909 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 2.1004 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8717 1.4902 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 2.2834 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 3.0880 -0.1975 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
4 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
11 12 2 0
11 13 1 0
13 14 1 0
13 15 2 0
9 16 1 0
16 17 1 0
16 18 1 0
5 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 2 0
34 36 1 0
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37 38 1 0
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39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
46 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 2 0
63 64 1 0
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58 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
72 73 2 0
73 74 1 0
74 75 1 0
74 76 2 0
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84 85 1 0
85 86 1 0
85 42 1 0
65 60 1 0
77 72 1 0
1 87 1 0
1 88 1 0
1 89 1 0
3 90 1 0
3 91 1 0
4 92 1 0
4 93 1 0
5 94 1 6
6 95 1 0
9 96 1 1
10 97 1 0
14 98 1 0
14 99 1 0
14100 1 0
16101 1 6
17102 1 0
17103 1 0
17104 1 0
18105 1 0
18106 1 0
18107 1 0
21108 1 0
22109 1 6
23110 1 0
23111 1 0
23112 1 0
26113 1 0
27114 1 1
28115 1 0
28116 1 0
28117 1 0
31118 1 0
32119 1 1
33120 1 0
33121 1 0
33122 1 0
36123 1 0
37124 1 6
38125 1 0
38126 1 0
38127 1 0
41128 1 0
42129 1 6
45130 1 0
46131 1 6
47132 1 1
48133 1 0
48134 1 0
48135 1 0
49136 1 0
49137 1 0
49138 1 0
52139 1 0
53140 1 1
54141 1 0
54142 1 0
54143 1 0
57144 1 0
58145 1 1
59146 1 0
59147 1 0
61148 1 0
62149 1 0
63150 1 0
64151 1 0
65152 1 0
68153 1 0
69154 1 1
70155 1 6
71156 1 0
73157 1 0
75158 1 0
75159 1 0
75160 1 0
76161 1 0
78162 1 0
78163 1 0
78164 1 0
81165 1 0
82166 1 0
83167 1 0
85168 1 6
86169 1 0
86170 1 0
86171 1 0
M CHG 1 74 1
M END
3D SDF for NP0017043 (Thioholgamide A)
Mrv1652307042107243D
171173 0 0 0 0 999 V2000
-13.5767 4.4558 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1774 3.4545 1.4318 S 0 0 0 0 0 0 0 0 0 0 0 0
-12.6414 2.1005 2.5778 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3436 1.3011 2.8116 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8962 0.8148 1.4250 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9015 -0.0255 0.8842 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8961 -0.5224 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
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-15.2200 -0.7110 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0282 -1.5825 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4199 0.0756 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4053 -0.0452 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6621 0.9296 -0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7393 -1.9460 -2.2581 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4852 -2.8077 -2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8850 -2.7808 -2.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5140 0.4362 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4977 1.2738 0.3615 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.8640 -0.5666 2.1623 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4092 -0.7403 1.9658 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8895 -1.7939 2.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3103 -1.2930 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7420 -0.1110 -1.3737 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.4234 -1.1078 -1.2344 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 -0.5066 -0.0289 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8389 -0.9595 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 0.9567 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6035 1.8266 1.1089 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0376 1.6241 -1.0158 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.1762 0.8010 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 1.1779 -0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1890 0.2156 -2.2045 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 0.0541 -1.6313 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5433 -0.8980 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 -1.4714 -0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4068 -1.4075 0.4014 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 -0.9010 1.5190 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2981 -1.0756 2.7998 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0721 -0.5612 3.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 -0.3930 2.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 -1.7939 1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0445 -3.0471 1.8557 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6805 -1.4414 1.9159 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4159 -0.6335 2.8209 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4007 0.8404 2.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8353 -1.0604 3.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3006 -0.6966 4.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7083 -1.7519 2.1979 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3535 -1.4672 0.9426 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9528 -0.1100 0.7573 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0729 0.1931 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9356 0.8472 2.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0119 1.0882 3.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2781 0.6715 3.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4296 0.0174 2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3743 -0.2217 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7350 -2.0579 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2522 -3.2595 -0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6027 -1.4949 -1.5353 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0020 -0.2576 -1.9433 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4180 0.0023 -3.3998 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8255 1.1802 -3.8643 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8910 0.2513 -3.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4704 1.4029 -2.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7993 1.3280 -3.0358 N 0 3 0 0 0 4 0 0 0 0 0 0
13.7639 2.2972 -2.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0891 0.1712 -3.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9092 -0.4859 -3.8686 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7936 -1.7726 -4.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5338 -0.1962 -1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8494 -1.0303 -2.4344 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8295 0.6845 -0.8925 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6525 2.0730 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7372 2.7041 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5394 1.7216 -2.6683 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0918 1.4125 -1.5598 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2750 2.0886 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2191 3.8306 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2021 5.3332 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2111 4.8267 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4243 1.5160 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9637 2.5387 3.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5810 0.4299 3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.4146 0.1336 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6532 0.9732 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.3319 -0.5579 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9422 -0.5730 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3534 -1.1575 2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8410 0.1587 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6029 -2.5014 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4594 0.1236 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1310 -2.1510 2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7003 0.3072 3.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3974 -0.1496 4.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0636 0.5785 3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1730 -0.9972 3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9039 -0.6916 3.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0130 1.0244 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3862 1.2028 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7634 1.4085 3.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9891 -2.7353 2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3742 -2.1120 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1862 0.7040 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4479 -0.1138 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9519 1.1819 3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8803 1.6032 4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1375 0.8621 4.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.4731 -0.7390 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0160 -2.1100 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5100 0.6273 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1770 -0.8325 -4.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7565 1.7943 -3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9630 2.2391 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9019 2.3139 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4265 3.3409 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7706 2.1324 -3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.9176 -2.5380 -3.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3677 0.2351 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3248 2.7561 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6672 3.7909 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 2.1004 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8717 1.4902 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 2.2834 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 3.0880 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
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21108 1 0 0 0 0
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85168 1 6 0 0 0
86169 1 0 0 0 0
86170 1 0 0 0 0
86171 1 0 0 0 0
M CHG 1 74 1
M END
> <DATABASE_ID>
NP0017043
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C1=C([H])[N+](=C([H])N1C([H])([H])[H])C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=S)[C@]([H])(N([H])C(=S)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=S)[C@@]([H])(N([H])C(=S)[C@@]([H])(N([H])C(=O)C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(S\C([H])=C([H])/N([H])C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H84N14O10S6/c1-27(2)40-51(79)58-29(5)46(74)63-38(24-36-18-16-15-17-19-36)49(77)68-43(44(72)39-25-69(12)26-70(39)13)50(78)57-21-23-86-35(11)42(52(80)65-40)67-47(75)31(7)60-54(82)33(9)62-53(81)32(8)59-45(73)30(6)61-55(83)37(20-22-85-14)64-56(84)41(28(3)4)66-48(76)34(10)71/h15-19,21,23,25-33,35,37-38,40-44,72H,20,22,24H2,1-14H3,(H11-,57,58,59,60,61,62,63,64,65,66,67,68,73,74,75,76,77,78,79,80,81,82,83,84)/p+1/b23-21-/t29-,30+,31+,32-,33-,35-,37+,38-,40+,41+,42+,43+,44+/m1/s1
> <INCHI_KEY>
FRMXVRMEEBFTBC-LNVKXUELSA-O
> <FORMULA>
C56H85N14O10S6
> <MOLECULAR_WEIGHT>
1306.74
> <EXACT_MASS>
1305.489188457
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
140.0984575624167
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-[(R)-[(2Z,6S,9R,12R,15S,18R,19R)-9-benzyl-12,19-dimethyl-18-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-3-methyl-2-(2-oxopropanamido)butanethioamido]-4-(methylsulfanyl)butanethioamido]propanamido]propanethioamido]propanethioamido]propanamido]-5,8,11,14,17-pentaoxo-15-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadec-2-en-6-yl](hydroxy)methyl]-1,3-dimethyl-1H-imidazol-3-ium
> <ALOGPS_LOGP>
1.25
> <JCHEM_LOGP>
-3.2218559751384106
> <ALOGPS_LOGS>
-5.80
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
10.629293996410798
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.207022570913281
> <JCHEM_POLAR_SURFACE_AREA>
327.0299999999999
> <JCHEM_REFRACTIVITY>
349.5591000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.11e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(R)-[(2Z,6S,9R,12R,15S,18R,19R)-9-benzyl-15-isopropyl-12,19-dimethyl-18-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-3-methyl-2-(2-oxopropanamido)butanethioamido]-4-(methylsulfanyl)butanethioamido]propanamido]propanethioamido]propanethioamido]propanamido]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadec-2-en-6-yl](hydroxy)methyl]-1,3-dimethylimidazol-1-ium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017043 (Thioholgamide A)
RDKit 3D
171173 0 0 0 0 0 0 0 0999 V2000
-13.5767 4.4558 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1774 3.4545 1.4318 S 0 0 0 0 0 0 0 0 0 0 0 0
-12.6414 2.1005 2.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3436 1.3011 2.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8962 0.8148 1.4250 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.9015 -0.0255 0.8842 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8961 -0.5224 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6844 -0.1722 -1.4335 S 0 0 0 0 0 0 0 0 0 0 0 0
-13.0557 -1.3772 -0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2562 -0.5629 -0.8934 N 0 0 0 0 0 0 0 0 0 0 0 0
-15.2200 -0.7110 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0282 -1.5825 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.4199 0.0756 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.4053 -0.0452 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6621 0.9296 -0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7393 -1.9460 -2.2581 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4852 -2.8077 -2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8850 -2.7808 -2.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5140 0.4362 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4977 1.2738 0.3615 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.8640 -0.5666 2.1623 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4092 -0.7403 1.9658 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8895 -1.7939 2.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3103 -1.2930 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1014 -2.3389 0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5841 -0.7431 -0.3625 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7420 -0.1110 -1.3737 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5785 0.4517 -2.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6678 -0.9489 -1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9384 -1.7986 -3.2901 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4234 -1.1078 -1.2344 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 -0.5066 -0.0289 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8389 -0.9595 1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 0.9567 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6035 1.8266 1.1089 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0376 1.6241 -1.0158 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2171 1.0114 -2.0131 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0713 1.9797 -3.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1762 0.8010 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 1.1779 -0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1890 0.2156 -2.2045 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5656 0.0541 -1.6313 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5433 -0.8980 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 -1.4714 -0.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4068 -1.4075 0.4014 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 -0.9010 1.5190 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2981 -1.0756 2.7998 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0721 -0.5612 3.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 -0.3930 2.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3583 -1.7939 1.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0445 -3.0471 1.8557 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6805 -1.4414 1.9159 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4159 -0.6335 2.8209 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4007 0.8404 2.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8353 -1.0604 3.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3006 -0.6966 4.1685 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7083 -1.7519 2.1979 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3535 -1.4672 0.9426 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9528 -0.1100 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0729 0.1931 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9356 0.8472 2.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0119 1.0882 3.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2781 0.6715 3.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4296 0.0174 2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3743 -0.2217 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7350 -2.0579 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2522 -3.2595 -0.0968 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6027 -1.4949 -1.5353 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0020 -0.2576 -1.9433 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4180 0.0023 -3.3998 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8255 1.1802 -3.8643 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8910 0.2513 -3.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4704 1.4029 -2.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7993 1.3280 -3.0358 N 0 0 0 0 0 4 0 0 0 0 0 0
13.7639 2.2972 -2.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0891 0.1712 -3.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9092 -0.4859 -3.8686 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7936 -1.7726 -4.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5338 -0.1962 -1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8494 -1.0303 -2.4344 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8295 0.6845 -0.8925 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6525 2.0730 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7372 2.7041 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5394 1.7216 -2.6683 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0918 1.4125 -1.5598 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2750 2.0886 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2191 3.8306 0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2021 5.3332 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2111 4.8267 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4243 1.5160 2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9637 2.5387 3.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5810 0.4299 3.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6178 1.9631 3.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9938 1.8324 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7085 -0.2922 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1287 -2.1740 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4146 0.1336 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.6532 0.9732 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.3319 -0.5579 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9422 -0.5730 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5343 -1.1230 -3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6862 -3.7984 -2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6511 -2.3409 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1781 -2.9326 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.5492 -3.6403 -3.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5509 -2.1758 -3.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3534 -1.1575 2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8410 0.1587 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6644 -2.0336 3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9904 -1.4884 3.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5789 -2.7241 2.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9260 -1.6208 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3122 0.7848 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9608 1.4818 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4216 -0.2243 -2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9780 0.5416 -3.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7651 -1.7996 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 -0.9333 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1662 -1.2278 1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4332 -1.8581 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5255 -0.1311 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0346 2.7111 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5987 0.0824 -2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2724 1.5789 -3.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0169 1.8788 -3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 2.9886 -2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0017 -0.1187 -3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1116 -0.4039 -2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6029 -2.5014 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4594 0.1236 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1310 -2.1510 2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7003 0.3072 3.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 -1.3704 4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3974 -0.1496 4.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0636 0.5785 3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6776 -0.0877 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1730 -0.9972 3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3440 -1.8802 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9039 -0.6916 3.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0130 1.0244 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3862 1.2028 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7634 1.4085 3.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9891 -2.7353 2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3742 -2.1120 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1862 0.7040 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4479 -0.1138 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9519 1.1819 3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8803 1.6032 4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1375 0.8621 4.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4138 -0.3078 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4731 -0.7390 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0160 -2.1100 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5100 0.6273 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1770 -0.8325 -4.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7565 1.7943 -3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9630 2.2391 -2.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9019 2.3139 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4265 3.3409 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7706 2.1324 -3.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0717 -0.1945 -3.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5427 -1.8487 -5.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7452 -1.8826 -4.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9176 -2.5380 -3.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3677 0.2351 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3248 2.7561 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6672 3.7909 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 2.1004 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8717 1.4902 0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3603 2.2834 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 3.0880 -0.1975 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
4 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
11 12 2 0
11 13 1 0
13 14 1 0
13 15 2 0
9 16 1 0
16 17 1 0
16 18 1 0
5 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
46 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
58 66 1 0
66 67 2 0
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
72 73 2 0
73 74 1 0
74 75 1 0
74 76 2 0
76 77 1 0
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69 79 1 0
79 80 2 0
79 81 1 0
81 82 1 0
82 83 2 0
83 84 1 0
84 85 1 0
85 86 1 0
85 42 1 0
65 60 1 0
77 72 1 0
1 87 1 0
1 88 1 0
1 89 1 0
3 90 1 0
3 91 1 0
4 92 1 0
4 93 1 0
5 94 1 6
6 95 1 0
9 96 1 1
10 97 1 0
14 98 1 0
14 99 1 0
14100 1 0
16101 1 6
17102 1 0
17103 1 0
17104 1 0
18105 1 0
18106 1 0
18107 1 0
21108 1 0
22109 1 6
23110 1 0
23111 1 0
23112 1 0
26113 1 0
27114 1 1
28115 1 0
28116 1 0
28117 1 0
31118 1 0
32119 1 1
33120 1 0
33121 1 0
33122 1 0
36123 1 0
37124 1 6
38125 1 0
38126 1 0
38127 1 0
41128 1 0
42129 1 6
45130 1 0
46131 1 6
47132 1 1
48133 1 0
48134 1 0
48135 1 0
49136 1 0
49137 1 0
49138 1 0
52139 1 0
53140 1 1
54141 1 0
54142 1 0
54143 1 0
57144 1 0
58145 1 1
59146 1 0
59147 1 0
61148 1 0
62149 1 0
63150 1 0
64151 1 0
65152 1 0
68153 1 0
69154 1 1
70155 1 6
71156 1 0
73157 1 0
75158 1 0
75159 1 0
75160 1 0
76161 1 0
78162 1 0
78163 1 0
78164 1 0
81165 1 0
82166 1 0
83167 1 0
85168 1 6
86169 1 0
86170 1 0
86171 1 0
M CHG 1 74 1
M END
PDB for NP0017043 (Thioholgamide A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -13.577 4.456 0.937 0.00 0.00 C+0 HETATM 2 S UNK 0 -12.177 3.454 1.432 0.00 0.00 S+0 HETATM 3 C UNK 0 -12.641 2.100 2.578 0.00 0.00 C+0 HETATM 4 C UNK 0 -11.344 1.301 2.812 0.00 0.00 C+0 HETATM 5 C UNK 0 -10.896 0.815 1.425 0.00 0.00 C+0 HETATM 6 N UNK 0 -11.902 -0.026 0.884 0.00 0.00 N+0 HETATM 7 C UNK 0 -11.896 -0.522 -0.444 0.00 0.00 C+0 HETATM 8 S UNK 0 -10.684 -0.172 -1.434 0.00 0.00 S+0 HETATM 9 C UNK 0 -13.056 -1.377 -0.910 0.00 0.00 C+0 HETATM 10 N UNK 0 -14.256 -0.563 -0.893 0.00 0.00 N+0 HETATM 11 C UNK 0 -15.220 -0.711 0.123 0.00 0.00 C+0 HETATM 12 O UNK 0 -15.028 -1.583 1.026 0.00 0.00 O+0 HETATM 13 C UNK 0 -16.420 0.076 0.207 0.00 0.00 C+0 HETATM 14 C UNK 0 -17.405 -0.045 1.301 0.00 0.00 C+0 HETATM 15 O UNK 0 -16.662 0.930 -0.699 0.00 0.00 O+0 HETATM 16 C UNK 0 -12.739 -1.946 -2.258 0.00 0.00 C+0 HETATM 17 C UNK 0 -11.485 -2.808 -2.106 0.00 0.00 C+0 HETATM 18 C UNK 0 -13.885 -2.781 -2.751 0.00 0.00 C+0 HETATM 19 C UNK 0 -9.514 0.436 1.403 0.00 0.00 C+0 HETATM 20 S UNK 0 -8.498 1.274 0.362 0.00 0.00 S+0 HETATM 21 N UNK 0 -8.864 -0.567 2.162 0.00 0.00 N+0 HETATM 22 C UNK 0 -7.409 -0.740 1.966 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.890 -1.794 2.866 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.310 -1.293 0.498 0.00 0.00 C+0 HETATM 25 O UNK 0 -8.101 -2.339 0.449 0.00 0.00 O+0 HETATM 26 N UNK 0 -6.584 -0.743 -0.363 0.00 0.00 N+0 HETATM 27 C UNK 0 -5.742 -0.111 -1.374 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.579 0.452 -2.517 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.668 -0.949 -1.859 0.00 0.00 C+0 HETATM 30 S UNK 0 -4.938 -1.799 -3.290 0.00 0.00 S+0 HETATM 31 N UNK 0 -3.423 -1.108 -1.234 0.00 0.00 N+0 HETATM 32 C UNK 0 -2.933 -0.507 -0.029 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.839 -0.960 1.117 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.821 0.957 -0.069 0.00 0.00 C+0 HETATM 35 S UNK 0 -3.603 1.827 1.109 0.00 0.00 S+0 HETATM 36 N UNK 0 -2.038 1.624 -1.016 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.217 1.011 -2.013 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.071 1.980 -3.203 0.00 0.00 C+0 HETATM 39 C UNK 0 0.176 0.801 -1.453 0.00 0.00 C+0 HETATM 40 O UNK 0 0.374 1.178 -0.288 0.00 0.00 O+0 HETATM 41 N UNK 0 1.189 0.216 -2.204 0.00 0.00 N+0 HETATM 42 C UNK 0 2.566 0.054 -1.631 0.00 0.00 C+0 HETATM 43 C UNK 0 2.543 -0.898 -0.558 0.00 0.00 C+0 HETATM 44 O UNK 0 1.339 -1.471 -0.446 0.00 0.00 O+0 HETATM 45 N UNK 0 3.407 -1.408 0.401 0.00 0.00 N+0 HETATM 46 C UNK 0 4.148 -0.901 1.519 0.00 0.00 C+0 HETATM 47 C UNK 0 3.298 -1.076 2.800 0.00 0.00 C+0 HETATM 48 C UNK 0 4.072 -0.561 3.997 0.00 0.00 C+0 HETATM 49 C UNK 0 1.970 -0.393 2.755 0.00 0.00 C+0 HETATM 50 C UNK 0 5.358 -1.794 1.772 0.00 0.00 C+0 HETATM 51 O UNK 0 5.045 -3.047 1.856 0.00 0.00 O+0 HETATM 52 N UNK 0 6.681 -1.441 1.916 0.00 0.00 N+0 HETATM 53 C UNK 0 7.416 -0.634 2.821 0.00 0.00 C+0 HETATM 54 C UNK 0 7.401 0.840 2.494 0.00 0.00 C+0 HETATM 55 C UNK 0 8.835 -1.060 3.010 0.00 0.00 C+0 HETATM 56 O UNK 0 9.301 -0.697 4.168 0.00 0.00 O+0 HETATM 57 N UNK 0 9.708 -1.752 2.198 0.00 0.00 N+0 HETATM 58 C UNK 0 10.354 -1.467 0.943 0.00 0.00 C+0 HETATM 59 C UNK 0 10.953 -0.110 0.757 0.00 0.00 C+0 HETATM 60 C UNK 0 12.073 0.193 1.704 0.00 0.00 C+0 HETATM 61 C UNK 0 11.936 0.847 2.905 0.00 0.00 C+0 HETATM 62 C UNK 0 13.012 1.088 3.755 0.00 0.00 C+0 HETATM 63 C UNK 0 14.278 0.672 3.404 0.00 0.00 C+0 HETATM 64 C UNK 0 14.430 0.017 2.212 0.00 0.00 C+0 HETATM 65 C UNK 0 13.374 -0.222 1.379 0.00 0.00 C+0 HETATM 66 C UNK 0 9.735 -2.058 -0.256 0.00 0.00 C+0 HETATM 67 O UNK 0 9.252 -3.260 -0.097 0.00 0.00 O+0 HETATM 68 N UNK 0 9.603 -1.495 -1.535 0.00 0.00 N+0 HETATM 69 C UNK 0 9.002 -0.258 -1.943 0.00 0.00 C+0 HETATM 70 C UNK 0 9.418 0.002 -3.400 0.00 0.00 C+0 HETATM 71 O UNK 0 8.825 1.180 -3.864 0.00 0.00 O+0 HETATM 72 C UNK 0 10.891 0.251 -3.410 0.00 0.00 C+0 HETATM 73 C UNK 0 11.470 1.403 -2.883 0.00 0.00 C+0 HETATM 74 N UNK 0 12.799 1.328 -3.036 0.00 0.00 N+1 HETATM 75 C UNK 0 13.764 2.297 -2.628 0.00 0.00 C+0 HETATM 76 C UNK 0 13.089 0.171 -3.641 0.00 0.00 C+0 HETATM 77 N UNK 0 11.909 -0.486 -3.869 0.00 0.00 N+0 HETATM 78 C UNK 0 11.794 -1.773 -4.510 0.00 0.00 C+0 HETATM 79 C UNK 0 7.534 -0.196 -1.751 0.00 0.00 C+0 HETATM 80 O UNK 0 6.849 -1.030 -2.434 0.00 0.00 O+0 HETATM 81 N UNK 0 6.830 0.685 -0.893 0.00 0.00 N+0 HETATM 82 C UNK 0 6.652 2.073 -1.025 0.00 0.00 C+0 HETATM 83 C UNK 0 5.737 2.704 -1.740 0.00 0.00 C+0 HETATM 84 S UNK 0 4.539 1.722 -2.668 0.00 0.00 S+0 HETATM 85 C UNK 0 3.092 1.413 -1.560 0.00 0.00 C+0 HETATM 86 C UNK 0 3.275 2.089 -0.262 0.00 0.00 C+0 HETATM 87 H UNK 0 -14.219 3.831 0.263 0.00 0.00 H+0 HETATM 88 H UNK 0 -13.202 5.333 0.327 0.00 0.00 H+0 HETATM 89 H UNK 0 -14.211 4.827 1.754 0.00 0.00 H+0 HETATM 90 H UNK 0 -13.424 1.516 2.100 0.00 0.00 H+0 HETATM 91 H UNK 0 -12.964 2.539 3.513 0.00 0.00 H+0 HETATM 92 H UNK 0 -11.581 0.430 3.428 0.00 0.00 H+0 HETATM 93 H UNK 0 -10.618 1.963 3.278 0.00 0.00 H+0 HETATM 94 H UNK 0 -10.994 1.832 0.820 0.00 0.00 H+0 HETATM 95 H UNK 0 -12.709 -0.292 1.534 0.00 0.00 H+0 HETATM 96 H UNK 0 -13.129 -2.174 -0.173 0.00 0.00 H+0 HETATM 97 H UNK 0 -14.415 0.134 -1.641 0.00 0.00 H+0 HETATM 98 H UNK 0 -17.653 0.973 1.687 0.00 0.00 H+0 HETATM 99 H UNK 0 -18.332 -0.558 0.972 0.00 0.00 H+0 HETATM 100 H UNK 0 -16.942 -0.573 2.188 0.00 0.00 H+0 HETATM 101 H UNK 0 -12.534 -1.123 -3.006 0.00 0.00 H+0 HETATM 102 H UNK 0 -11.686 -3.798 -2.574 0.00 0.00 H+0 HETATM 103 H UNK 0 -10.651 -2.341 -2.686 0.00 0.00 H+0 HETATM 104 H UNK 0 -11.178 -2.933 -1.062 0.00 0.00 H+0 HETATM 105 H UNK 0 -14.460 -3.187 -1.890 0.00 0.00 H+0 HETATM 106 H UNK 0 -13.549 -3.640 -3.376 0.00 0.00 H+0 HETATM 107 H UNK 0 -14.551 -2.176 -3.381 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.353 -1.157 2.829 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.841 0.159 1.976 0.00 0.00 H+0 HETATM 110 H UNK 0 -7.664 -2.034 3.648 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.990 -1.488 3.477 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.579 -2.724 2.340 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.926 -1.621 -1.366 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.312 0.785 -0.874 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.961 1.482 -2.234 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.422 -0.224 -2.734 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.978 0.542 -3.439 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.765 -1.800 -1.764 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.896 -0.933 0.146 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.166 -1.228 1.970 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.433 -1.858 0.867 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.526 -0.131 1.397 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.035 2.711 -1.003 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.599 0.082 -2.389 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.272 1.579 -3.841 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.017 1.879 -3.756 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.944 2.989 -2.822 0.00 0.00 H+0 HETATM 128 H UNK 0 1.002 -0.119 -3.167 0.00 0.00 H+0 HETATM 129 H UNK 0 3.112 -0.404 -2.562 0.00 0.00 H+0 HETATM 130 H UNK 0 3.603 -2.501 0.331 0.00 0.00 H+0 HETATM 131 H UNK 0 4.459 0.124 1.486 0.00 0.00 H+0 HETATM 132 H UNK 0 3.131 -2.151 2.985 0.00 0.00 H+0 HETATM 133 H UNK 0 4.700 0.307 3.679 0.00 0.00 H+0 HETATM 134 H UNK 0 4.659 -1.370 4.474 0.00 0.00 H+0 HETATM 135 H UNK 0 3.397 -0.150 4.775 0.00 0.00 H+0 HETATM 136 H UNK 0 2.064 0.579 3.343 0.00 0.00 H+0 HETATM 137 H UNK 0 1.678 -0.088 1.735 0.00 0.00 H+0 HETATM 138 H UNK 0 1.173 -0.997 3.262 0.00 0.00 H+0 HETATM 139 H UNK 0 7.344 -1.880 1.153 0.00 0.00 H+0 HETATM 140 H UNK 0 6.904 -0.692 3.840 0.00 0.00 H+0 HETATM 141 H UNK 0 8.013 1.024 1.605 0.00 0.00 H+0 HETATM 142 H UNK 0 6.386 1.203 2.283 0.00 0.00 H+0 HETATM 143 H UNK 0 7.763 1.409 3.385 0.00 0.00 H+0 HETATM 144 H UNK 0 9.989 -2.735 2.584 0.00 0.00 H+0 HETATM 145 H UNK 0 11.374 -2.112 0.970 0.00 0.00 H+0 HETATM 146 H UNK 0 10.186 0.704 0.807 0.00 0.00 H+0 HETATM 147 H UNK 0 11.448 -0.114 -0.245 0.00 0.00 H+0 HETATM 148 H UNK 0 10.952 1.182 3.186 0.00 0.00 H+0 HETATM 149 H UNK 0 12.880 1.603 4.692 0.00 0.00 H+0 HETATM 150 H UNK 0 15.137 0.862 4.069 0.00 0.00 H+0 HETATM 151 H UNK 0 15.414 -0.308 1.931 0.00 0.00 H+0 HETATM 152 H UNK 0 13.473 -0.739 0.432 0.00 0.00 H+0 HETATM 153 H UNK 0 10.016 -2.110 -2.317 0.00 0.00 H+0 HETATM 154 H UNK 0 9.510 0.627 -1.423 0.00 0.00 H+0 HETATM 155 H UNK 0 9.177 -0.833 -4.051 0.00 0.00 H+0 HETATM 156 H UNK 0 8.757 1.794 -3.087 0.00 0.00 H+0 HETATM 157 H UNK 0 10.963 2.239 -2.422 0.00 0.00 H+0 HETATM 158 H UNK 0 13.902 2.314 -1.520 0.00 0.00 H+0 HETATM 159 H UNK 0 13.427 3.341 -2.857 0.00 0.00 H+0 HETATM 160 H UNK 0 14.771 2.132 -3.068 0.00 0.00 H+0 HETATM 161 H UNK 0 14.072 -0.195 -3.911 0.00 0.00 H+0 HETATM 162 H UNK 0 12.543 -1.849 -5.301 0.00 0.00 H+0 HETATM 163 H UNK 0 10.745 -1.883 -4.857 0.00 0.00 H+0 HETATM 164 H UNK 0 11.918 -2.538 -3.713 0.00 0.00 H+0 HETATM 165 H UNK 0 6.368 0.235 0.003 0.00 0.00 H+0 HETATM 166 H UNK 0 7.325 2.756 -0.422 0.00 0.00 H+0 HETATM 167 H UNK 0 5.667 3.791 -1.802 0.00 0.00 H+0 HETATM 168 H UNK 0 2.328 2.100 -2.103 0.00 0.00 H+0 HETATM 169 H UNK 0 2.872 1.490 0.562 0.00 0.00 H+0 HETATM 170 H UNK 0 4.360 2.283 -0.017 0.00 0.00 H+0 HETATM 171 H UNK 0 2.743 3.088 -0.198 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 1 3 CONECT 3 2 4 90 91 CONECT 4 3 5 92 93 CONECT 5 4 6 19 94 CONECT 6 5 7 95 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 16 96 CONECT 10 9 11 97 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 98 99 100 CONECT 15 13 CONECT 16 9 17 18 101 CONECT 17 16 102 103 104 CONECT 18 16 105 106 107 CONECT 19 5 20 21 CONECT 20 19 CONECT 21 19 22 108 CONECT 22 21 23 24 109 CONECT 23 22 110 111 112 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 27 113 CONECT 27 26 28 29 114 CONECT 28 27 115 116 117 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 118 CONECT 32 31 33 34 119 CONECT 33 32 120 121 122 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 37 123 CONECT 37 36 38 39 124 CONECT 38 37 125 126 127 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 128 CONECT 42 41 43 85 129 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 130 CONECT 46 45 47 50 131 CONECT 47 46 48 49 132 CONECT 48 47 133 134 135 CONECT 49 47 136 137 138 CONECT 50 46 51 52 CONECT 51 50 CONECT 52 50 53 139 CONECT 53 52 54 55 140 CONECT 54 53 141 142 143 CONECT 55 53 56 57 CONECT 56 55 CONECT 57 55 58 144 CONECT 58 57 59 66 145 CONECT 59 58 60 146 147 CONECT 60 59 61 65 CONECT 61 60 62 148 CONECT 62 61 63 149 CONECT 63 62 64 150 CONECT 64 63 65 151 CONECT 65 64 60 152 CONECT 66 58 67 68 CONECT 67 66 CONECT 68 66 69 153 CONECT 69 68 70 79 154 CONECT 70 69 71 72 155 CONECT 71 70 156 CONECT 72 70 73 77 CONECT 73 72 74 157 CONECT 74 73 75 76 CONECT 75 74 158 159 160 CONECT 76 74 77 161 CONECT 77 76 78 72 CONECT 78 77 162 163 164 CONECT 79 69 80 81 CONECT 80 79 CONECT 81 79 82 165 CONECT 82 81 83 166 CONECT 83 82 84 167 CONECT 84 83 85 CONECT 85 84 86 42 168 CONECT 86 85 169 170 171 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 3 CONECT 91 3 CONECT 92 4 CONECT 93 4 CONECT 94 5 CONECT 95 6 CONECT 96 9 CONECT 97 10 CONECT 98 14 CONECT 99 14 CONECT 100 14 CONECT 101 16 CONECT 102 17 CONECT 103 17 CONECT 104 17 CONECT 105 18 CONECT 106 18 CONECT 107 18 CONECT 108 21 CONECT 109 22 CONECT 110 23 CONECT 111 23 CONECT 112 23 CONECT 113 26 CONECT 114 27 CONECT 115 28 CONECT 116 28 CONECT 117 28 CONECT 118 31 CONECT 119 32 CONECT 120 33 CONECT 121 33 CONECT 122 33 CONECT 123 36 CONECT 124 37 CONECT 125 38 CONECT 126 38 CONECT 127 38 CONECT 128 41 CONECT 129 42 CONECT 130 45 CONECT 131 46 CONECT 132 47 CONECT 133 48 CONECT 134 48 CONECT 135 48 CONECT 136 49 CONECT 137 49 CONECT 138 49 CONECT 139 52 CONECT 140 53 CONECT 141 54 CONECT 142 54 CONECT 143 54 CONECT 144 57 CONECT 145 58 CONECT 146 59 CONECT 147 59 CONECT 148 61 CONECT 149 62 CONECT 150 63 CONECT 151 64 CONECT 152 65 CONECT 153 68 CONECT 154 69 CONECT 155 70 CONECT 156 71 CONECT 157 73 CONECT 158 75 CONECT 159 75 CONECT 160 75 CONECT 161 76 CONECT 162 78 CONECT 163 78 CONECT 164 78 CONECT 165 81 CONECT 166 82 CONECT 167 83 CONECT 168 85 CONECT 169 86 CONECT 170 86 CONECT 171 86 MASTER 0 0 0 0 0 0 0 0 171 0 346 0 END SMILES for NP0017043 (Thioholgamide A)[H]O[C@@]([H])(C1=C([H])[N+](=C([H])N1C([H])([H])[H])C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=S)[C@]([H])(N([H])C(=S)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=S)[C@@]([H])(N([H])C(=S)[C@@]([H])(N([H])C(=O)C(=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(S\C([H])=C([H])/N([H])C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0017043 (Thioholgamide A)InChI=1S/C56H84N14O10S6/c1-27(2)40-51(79)58-29(5)46(74)63-38(24-36-18-16-15-17-19-36)49(77)68-43(44(72)39-25-69(12)26-70(39)13)50(78)57-21-23-86-35(11)42(52(80)65-40)67-47(75)31(7)60-54(82)33(9)62-53(81)32(8)59-45(73)30(6)61-55(83)37(20-22-85-14)64-56(84)41(28(3)4)66-48(76)34(10)71/h15-19,21,23,25-33,35,37-38,40-44,72H,20,22,24H2,1-14H3,(H11-,57,58,59,60,61,62,63,64,65,66,67,68,73,74,75,76,77,78,79,80,81,82,83,84)/p+1/b23-21-/t29-,30+,31+,32-,33-,35-,37+,38-,40+,41+,42+,43+,44+/m1/s1 3D Structure for NP0017043 (Thioholgamide A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C56H85N14O10S6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1306.7400 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1305.48919 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-[(R)-[(2Z,6S,9R,12R,15S,18R,19R)-9-benzyl-12,19-dimethyl-18-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-3-methyl-2-(2-oxopropanamido)butanethioamido]-4-(methylsulfanyl)butanethioamido]propanamido]propanethioamido]propanethioamido]propanamido]-5,8,11,14,17-pentaoxo-15-(propan-2-yl)-1-thia-4,7,10,13,16-pentaazacyclononadec-2-en-6-yl](hydroxy)methyl]-1,3-dimethyl-1H-imidazol-3-ium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-[(R)-[(2Z,6S,9R,12R,15S,18R,19R)-9-benzyl-15-isopropyl-12,19-dimethyl-18-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-3-methyl-2-(2-oxopropanamido)butanethioamido]-4-(methylsulfanyl)butanethioamido]propanamido]propanethioamido]propanethioamido]propanamido]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacyclononadec-2-en-6-yl](hydroxy)methyl]-1,3-dimethylimidazol-1-ium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CSCCC(NC(=S)C(NC(=O)C(C)=O)C(C)C)C(=S)NC(C)C(=O)NC(C)C(=S)NC(C)C(=S)NC(C)C(=O)NC1C(C)S\C=C/NC(=O)C(NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)NC(=O)C(NC1=O)C(C)C)C(O)C1=C[N+](C)=CN1C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H84N14O10S6/c1-27(2)40-51(79)58-29(5)46(74)63-38(24-36-18-16-15-17-19-36)49(77)68-43(44(72)39-25-69(12)26-70(39)13)50(78)57-21-23-86-35(11)42(52(80)65-40)67-47(75)31(7)60-54(82)33(9)62-53(81)32(8)59-45(73)30(6)61-55(83)37(20-22-85-14)64-56(84)41(28(3)4)66-48(76)34(10)71/h15-19,21,23,25-33,35,37-38,40-44,72H,20,22,24H2,1-14H3,(H11-,57,58,59,60,61,62,63,64,65,66,67,68,73,74,75,76,77,78,79,80,81,82,83,84)/p+1/b23-21- | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FRMXVRMEEBFTBC-LNVKXUELSA-O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA019832 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 64849027 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 145951580 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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