Showing NP-Card for Goadsporin (NP0004042)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:33:04 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:04 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004042 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Goadsporin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Goadsporin is found in Streptomyces lividans and Streptomyces sp. TP-A0584. Goadsporin was first documented in 2001 (PMID: 11858659). Based on a literature review very few articles have been published on (2S)-2-({[2-({[(2S)-2-({[2-(1-{[(2S)-2-{[(2-{[(2-{[(2S)-1,3-dihydroxy-2-{[hydroxy({2-[(1S)-1-{[(2S,3S)-1-hydroxy-2-({hydroxy[2-(1-{[(2S)-1-hydroxy-2-{[hydroxy({2-[(1S)-1-[(1-hydroxyethylidene)amino]ethyl]-5-methyl-1,3-oxazol-4-yl})methylidene]amino}-3-methylbutylidene]amino}ethenyl)-5-methyl-1,3-oxazol-4-yl]methylidene}amino)-3-methylpentylidene]amino}-3-methylbutyl]-1,3-thiazol-4-yl})methylidene]amino}propylidene]amino}-1-hydroxyethylidene)amino]methyl}-5-methyl-1,3-oxazol-4-yl)(hydroxy)methylidene]amino}-1-hydroxy-4-methylpentylidene]amino}ethenyl)-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-1-hydroxypropylidene]amino}methyl)-1,3-thiazol-4-yl](hydroxy)methylidene}amino)-3-methylbutanoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004042 (Goadsporin)
Mrv1652307012117503D
210215 0 0 0 0 999 V2000
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38144 1 0 0 0 0
38145 1 0 0 0 0
38146 1 0 0 0 0
39147 1 0 0 0 0
39148 1 0 0 0 0
39149 1 0 0 0 0
40150 1 0 0 0 0
43151 1 6 0 0 0
44152 1 0 0 0 0
51153 1 0 0 0 0
51154 1 0 0 0 0
52155 1 0 0 0 0
55156 1 6 0 0 0
56157 1 0 0 0 0
62158 1 1 0 0 0
63159 1 0 0 0 0
63160 1 0 0 0 0
63161 1 0 0 0 0
64162 1 0 0 0 0
66163 1 0 0 0 0
66164 1 0 0 0 0
66165 1 0 0 0 0
70166 1 0 0 0 0
70167 1 0 0 0 0
70168 1 0 0 0 0
71169 1 1 0 0 0
72170 1 0 0 0 0
72171 1 0 0 0 0
72172 1 0 0 0 0
73173 1 0 0 0 0
73174 1 0 0 0 0
73175 1 0 0 0 0
76176 1 0 0 0 0
76177 1 0 0 0 0
76178 1 0 0 0 0
77179 1 1 0 0 0
78180 1 0 0 0 0
78181 1 0 0 0 0
78182 1 0 0 0 0
79183 1 0 0 0 0
79184 1 0 0 0 0
80185 1 0 0 0 0
80186 1 0 0 0 0
80187 1 0 0 0 0
84188 1 0 0 0 0
84189 1 0 0 0 0
84190 1 0 0 0 0
90191 1 0 0 0 0
91192 1 6 0 0 0
92193 1 0 0 0 0
92194 1 0 0 0 0
92195 1 0 0 0 0
95196 1 0 0 0 0
96197 1 0 0 0 0
96198 1 0 0 0 0
102199 1 0 0 0 0
103200 1 6 0 0 0
106201 1 0 0 0 0
107202 1 1 0 0 0
108203 1 0 0 0 0
108204 1 0 0 0 0
108205 1 0 0 0 0
109206 1 0 0 0 0
109207 1 0 0 0 0
109208 1 0 0 0 0
110209 1 0 0 0 0
112210 1 0 0 0 0
M END
3D MOL for NP0004042 (Goadsporin)
RDKit 3D
210215 0 0 0 0 0 0 0 0999 V2000
-5.3912 6.6007 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 5.7789 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3225 4.5710 -0.8280 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 3.5439 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3789 3.5879 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5628 2.3592 -1.7216 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8817 1.6850 -1.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0948 0.5861 -2.5549 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1206 1.1849 -3.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3971 -0.0986 -2.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4577 1.4186 -1.4169 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4627 1.1430 -2.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6139 1.7530 -3.4794 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3067 0.2773 -2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2633 -0.3531 -1.2067 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3783 -1.0010 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3446 -1.7997 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4091 -3.2159 -1.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5952 -3.8704 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 -3.0615 -0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9922 -5.2533 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0661 -6.2405 -0.9970 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8904 -6.4364 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6235 -5.7460 0.7873 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8091 -7.4444 -0.6062 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8343 -7.7812 -2.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2406 -8.6331 -2.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4397 -6.8065 -0.2836 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4176 -7.1973 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3077 -8.2153 1.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6063 -6.2673 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6535 -6.4956 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5616 -5.0343 1.3787 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5275 -4.2513 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5310 -2.9332 -0.4202 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1164 -1.8385 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 -1.4241 1.5990 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2539 -0.2883 2.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1305 -2.4259 2.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9908 -3.1171 -1.7745 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 -2.8665 -2.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9682 -2.4619 -2.5541 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4505 -3.0506 -4.3114 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2878 -2.8575 -5.1761 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0189 -3.2704 -4.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7419 -3.9153 -3.7607 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1857 -3.0093 -5.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4199 -2.8614 -5.0350 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3312 -2.6346 -6.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7634 -2.4305 -5.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4518 -3.4799 -5.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9752 -1.1833 -4.9575 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9595 -0.5879 -4.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0038 -1.1324 -3.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8092 0.8700 -3.7978 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8456 1.0731 -2.3655 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7293 1.7885 -1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8484 2.2021 -2.5930 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5605 2.0458 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2856 1.6240 0.6981 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7228 2.1226 1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1700 1.9146 3.2464 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5785 3.0273 4.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5779 1.9026 3.4352 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1550 0.7185 4.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6216 0.6871 4.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4668 -0.2340 4.3637 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6877 2.8316 1.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5624 2.8081 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4534 3.5254 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9941 1.5661 -4.4407 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0241 3.0539 -4.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9242 1.3418 -5.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7310 -2.6505 -7.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4118 -2.8761 -6.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5343 -2.9485 -8.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2389 -4.2658 -4.6346 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5465 -4.3583 -6.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5018 -5.5520 -4.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3569 -6.7658 -4.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5583 -5.1476 0.1416 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4920 -0.7566 -2.8733 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5428 -0.0199 -3.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3145 0.4685 -4.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 6.2294 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2130 5.6409 1.2624 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4915 6.4772 1.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2614 6.2110 2.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 4.9874 2.7120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5044 7.2132 3.3325 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7365 6.8090 3.9698 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8197 7.7732 3.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5910 6.7480 5.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4901 7.0761 5.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6521 6.3367 6.2642 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 6.2410 7.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6551 5.2972 8.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 4.4578 7.6011 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 3.6972 8.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 2.7676 7.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8100 1.5770 7.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8173 3.3858 6.6960 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8311 2.7713 5.9011 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3995 3.7968 4.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0050 4.9968 5.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2672 3.5576 3.9785 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9233 2.1212 6.6839 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4827 0.9687 7.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0485 1.7116 5.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0435 3.7767 9.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2488 4.9978 9.8874 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1787 7.6913 1.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2078 7.5062 1.1846 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4169 7.5330 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1393 6.2872 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1491 4.3534 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4438 2.7268 -2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7223 2.4000 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9298 1.9453 -4.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2970 0.5329 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5023 -1.0344 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5200 -0.4014 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4721 0.9678 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3737 -1.4023 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2369 -1.6409 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6823 -3.7946 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8887 -5.3300 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4475 -5.6171 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2436 -6.8135 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9239 -8.3585 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7411 -6.8853 -2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7583 -8.3453 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2287 -9.4381 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6251 -5.8816 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8926 -7.3577 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3872 -2.6836 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1023 -0.8911 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1973 -2.0243 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 -0.9197 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6572 0.6315 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4843 -3.2619 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9815 -3.4354 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1033 -2.1498 -4.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 -2.3738 -6.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5876 -2.8358 -5.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0590 -4.2662 -5.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1634 -0.4783 -5.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9208 1.2628 -4.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5957 0.7523 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 0.9696 3.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1921 2.6335 5.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7069 3.4744 3.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2826 3.8486 4.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1758 2.6909 3.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8907 0.7938 5.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0016 -0.2957 3.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0875 1.4684 3.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7956 3.9707 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6933 2.7456 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9598 4.2725 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9440 1.1381 -4.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4582 3.2199 -3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7197 3.4940 -4.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0471 3.5365 -4.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9746 0.8206 -6.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7655 0.6945 -6.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9751 2.2978 -6.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0167 -2.9499 -9.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2164 -4.2751 -4.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5235 -4.8241 -6.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7132 -4.8552 -6.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5717 -5.6648 -4.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4062 -5.5444 -3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2468 -6.8457 -3.9619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7737 -7.7019 -4.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7225 -6.7139 -5.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7624 0.2901 -5.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5436 1.5458 -4.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9087 -0.1127 -5.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2125 8.2063 3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0386 5.7729 3.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9067 8.6773 4.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8363 7.2862 3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 8.1545 2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5654 6.0630 5.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4626 7.2898 8.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6414 5.9751 8.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7472 4.4684 6.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5726 0.8577 6.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6999 2.5911 5.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5471 3.2566 10.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8448 8.5957 2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
6 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
25 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 2 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
35 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 2 3
50 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 2 0
61 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
65 67 2 0
61 68 1 0
68 69 1 0
69 70 1 0
55 71 1 0
71 72 1 0
71 73 1 0
49 74 1 0
74 75 1 0
75 76 1 0
43 77 1 0
77 78 1 0
77 79 1 0
79 80 1 0
34 81 2 0
16 82 1 0
82 83 1 0
83 84 1 0
2 85 1 0
85 86 2 0
86 87 1 0
87 88 1 0
88 89 2 0
88 90 1 0
90 91 1 0
91 92 1 0
91 93 1 0
93 94 2 0
93 95 1 0
95 96 1 0
96 97 1 0
97 98 2 0
98 99 1 0
99100 1 0
100101 2 0
100102 1 0
102103 1 0
103104 1 0
104105 2 0
104106 1 0
103107 1 0
107108 1 0
107109 1 0
99110 2 0
110111 1 0
87112 2 0
112113 1 0
83 14 2 0
113 85 1 0
81 31 1 0
111 97 1 0
75 47 2 0
69 59 2 0
1114 1 0
1115 1 0
3116 1 0
6117 1 6
7118 1 0
7119 1 0
8120 1 6
9121 1 0
9122 1 0
9123 1 0
10124 1 0
10125 1 0
10126 1 0
11127 1 0
17128 1 0
17129 1 0
18130 1 0
21131 1 0
21132 1 0
22133 1 0
25134 1 1
26135 1 0
26136 1 0
27137 1 0
28138 1 0
32139 1 0
35140 1 6
36141 1 0
36142 1 0
37143 1 6
38144 1 0
38145 1 0
38146 1 0
39147 1 0
39148 1 0
39149 1 0
40150 1 0
43151 1 6
44152 1 0
51153 1 0
51154 1 0
52155 1 0
55156 1 6
56157 1 0
62158 1 1
63159 1 0
63160 1 0
63161 1 0
64162 1 0
66163 1 0
66164 1 0
66165 1 0
70166 1 0
70167 1 0
70168 1 0
71169 1 1
72170 1 0
72171 1 0
72172 1 0
73173 1 0
73174 1 0
73175 1 0
76176 1 0
76177 1 0
76178 1 0
77179 1 1
78180 1 0
78181 1 0
78182 1 0
79183 1 0
79184 1 0
80185 1 0
80186 1 0
80187 1 0
84188 1 0
84189 1 0
84190 1 0
90191 1 0
91192 1 6
92193 1 0
92194 1 0
92195 1 0
95196 1 0
96197 1 0
96198 1 0
102199 1 0
103200 1 6
106201 1 0
107202 1 1
108203 1 0
108204 1 0
108205 1 0
109206 1 0
109207 1 0
109208 1 0
110209 1 0
112210 1 0
M END
3D SDF for NP0004042 (Goadsporin)
Mrv1652307012117503D
210215 0 0 0 0 999 V2000
-5.3912 6.6007 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 5.7789 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3225 4.5710 -0.8280 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3605 3.5439 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3789 3.5879 -0.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
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> <DATABASE_ID>
NP0004042
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])OC(=N1)C(=C([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C(OC(=N1)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C(OC(=N1)C(=C([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C(OC(=N1)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C72H97N19O20S2/c1-19-33(10)53(89-67(105)56-40(17)111-70(91-56)37(14)79-63(101)51(31(6)7)87-66(104)55-39(16)110-69(90-55)36(13)76-41(18)93)64(102)82-43(21-30(4)5)71-85-47(28-113-71)61(99)83-44(25-92)58(96)74-22-48(94)73-23-49-86-54(38(15)109-49)65(103)81-42(20-29(2)3)59(97)78-35(12)68-84-45(26-108-68)60(98)77-34(11)57(95)75-24-50-80-46(27-112-50)62(100)88-52(32(8)9)72(106)107/h26-34,36,42-44,51-53,92H,12,14,19-25H2,1-11,13,15-18H3,(H,73,94)(H,74,96)(H,75,95)(H,76,93)(H,77,98)(H,78,97)(H,79,101)(H,81,103)(H,82,102)(H,83,99)(H,87,104)(H,88,100)(H,89,105)(H,106,107)/t33-,34-,36-,42-,43-,44-,51-,52-,53-/m0/s1
> <INCHI_KEY>
JYUWJUDWHAUBBT-SQDQPZCFSA-N
> <FORMULA>
C72H97N19O20S2
> <MOLECULAR_WEIGHT>
1612.8
> <EXACT_MASS>
1611.659868947
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
210
> <JCHEM_AVERAGE_POLARIZABILITY>
164.69033590545897
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2-{[(2S)-2-[(2-{1-[(2S)-2-{[2-({2-[(2S)-2-({2-[(1S)-1-[(2S,3S)-2-[(2-{1-[(2S)-2-({2-[(1S)-1-acetamidoethyl]-5-methyl-1,3-oxazol-4-yl}formamido)-3-methylbutanamido]ethenyl}-5-methyl-1,3-oxazol-4-yl)formamido]-3-methylpentanamido]-3-methylbutyl]-1,3-thiazol-4-yl}formamido)-3-hydroxypropanamido]acetamido}methyl)-5-methyl-1,3-oxazol-4-yl]formamido}-4-methylpentanamido]ethenyl}-1,3-oxazol-4-yl)formamido]propanamido]methyl}-1,3-thiazol-4-yl)formamido]-3-methylbutanoic acid
> <ALOGPS_LOGP>
3.64
> <JCHEM_LOGP>
-0.562008665333334
> <ALOGPS_LOGS>
-5.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.060138218265607
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5911246986429397
> <JCHEM_POLAR_SURFACE_AREA>
565.7299999999998
> <JCHEM_REFRACTIVITY>
402.48359999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.53e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2-{[(2S)-2-[(2-{1-[(2S)-2-{[2-({2-[(2S)-2-({2-[(1S)-1-[(2S,3S)-2-[(2-{1-[(2S)-2-({2-[(1S)-1-acetamidoethyl]-5-methyl-1,3-oxazol-4-yl}formamido)-3-methylbutanamido]ethenyl}-5-methyl-1,3-oxazol-4-yl)formamido]-3-methylpentanamido]-3-methylbutyl]-1,3-thiazol-4-yl}formamido)-3-hydroxypropanamido]acetamido}methyl)-5-methyl-1,3-oxazol-4-yl]formamido}-4-methylpentanamido]ethenyl}-1,3-oxazol-4-yl)formamido]propanamido]methyl}-1,3-thiazol-4-yl)formamido]-3-methylbutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004042 (Goadsporin)
RDKit 3D
210215 0 0 0 0 0 0 0 0999 V2000
-5.3912 6.6007 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 2 3
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M END
PDB for NP0004042 (Goadsporin)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 -5.391 6.601 -0.324 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.355 5.779 -0.121 0.00 0.00 C+0 HETATM 3 N UNK 0 -4.322 4.571 -0.828 0.00 0.00 N+0 HETATM 4 C UNK 0 -3.361 3.544 -0.791 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.379 3.588 -0.034 0.00 0.00 O+0 HETATM 6 C UNK 0 -3.563 2.359 -1.722 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.882 1.685 -1.547 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.095 0.586 -2.555 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.121 1.185 -3.959 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.397 -0.099 -2.296 0.00 0.00 C+0 HETATM 11 N UNK 0 -2.458 1.419 -1.417 0.00 0.00 N+0 HETATM 12 C UNK 0 -1.463 1.143 -2.363 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.614 1.753 -3.479 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.307 0.277 -2.236 0.00 0.00 C+0 HETATM 15 N UNK 0 0.263 -0.353 -1.207 0.00 0.00 N+0 HETATM 16 C UNK 0 1.378 -1.001 -1.559 0.00 0.00 C+0 HETATM 17 C UNK 0 2.345 -1.800 -0.829 0.00 0.00 C+0 HETATM 18 N UNK 0 2.409 -3.216 -1.011 0.00 0.00 N+0 HETATM 19 C UNK 0 3.595 -3.870 -0.555 0.00 0.00 C+0 HETATM 20 O UNK 0 4.484 -3.062 -0.035 0.00 0.00 O+0 HETATM 21 C UNK 0 3.992 -5.253 -0.564 0.00 0.00 C+0 HETATM 22 N UNK 0 3.066 -6.240 -0.997 0.00 0.00 N+0 HETATM 23 C UNK 0 1.890 -6.436 -0.267 0.00 0.00 C+0 HETATM 24 O UNK 0 1.624 -5.746 0.787 0.00 0.00 O+0 HETATM 25 C UNK 0 0.809 -7.444 -0.606 0.00 0.00 C+0 HETATM 26 C UNK 0 0.834 -7.781 -2.076 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.241 -8.633 -2.362 0.00 0.00 O+0 HETATM 28 N UNK 0 -0.440 -6.806 -0.284 0.00 0.00 N+0 HETATM 29 C UNK 0 -1.418 -7.197 0.652 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.308 -8.215 1.318 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.606 -6.267 0.797 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.654 -6.496 1.605 0.00 0.00 C+0 HETATM 33 S UNK 0 -4.562 -5.034 1.379 0.00 0.00 S+0 HETATM 34 C UNK 0 -3.527 -4.251 0.273 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.531 -2.933 -0.420 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.116 -1.839 0.320 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.441 -1.424 1.599 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.254 -0.288 2.187 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.131 -2.426 2.616 0.00 0.00 C+0 HETATM 40 N UNK 0 -3.991 -3.117 -1.775 0.00 0.00 N+0 HETATM 41 C UNK 0 -3.107 -2.866 -2.889 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.968 -2.462 -2.554 0.00 0.00 O+0 HETATM 43 C UNK 0 -3.450 -3.051 -4.311 0.00 0.00 C+0 HETATM 44 N UNK 0 -2.288 -2.857 -5.176 0.00 0.00 N+0 HETATM 45 C UNK 0 -1.019 -3.270 -4.837 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.742 -3.915 -3.761 0.00 0.00 O+0 HETATM 47 C UNK 0 0.186 -3.009 -5.641 0.00 0.00 C+0 HETATM 48 N UNK 0 1.420 -2.861 -5.035 0.00 0.00 N+0 HETATM 49 C UNK 0 2.331 -2.635 -6.050 0.00 0.00 C+0 HETATM 50 C UNK 0 3.763 -2.430 -5.550 0.00 0.00 C+0 HETATM 51 C UNK 0 4.452 -3.480 -5.603 0.00 0.00 C+0 HETATM 52 N UNK 0 3.975 -1.183 -4.957 0.00 0.00 N+0 HETATM 53 C UNK 0 4.960 -0.588 -4.187 0.00 0.00 C+0 HETATM 54 O UNK 0 6.004 -1.132 -3.751 0.00 0.00 O+0 HETATM 55 C UNK 0 4.809 0.870 -3.798 0.00 0.00 C+0 HETATM 56 N UNK 0 4.846 1.073 -2.365 0.00 0.00 N+0 HETATM 57 C UNK 0 3.729 1.789 -1.773 0.00 0.00 C+0 HETATM 58 O UNK 0 2.848 2.202 -2.593 0.00 0.00 O+0 HETATM 59 C UNK 0 3.561 2.046 -0.375 0.00 0.00 C+0 HETATM 60 N UNK 0 4.286 1.624 0.698 0.00 0.00 N+0 HETATM 61 C UNK 0 3.723 2.123 1.835 0.00 0.00 C+0 HETATM 62 C UNK 0 4.170 1.915 3.246 0.00 0.00 C+0 HETATM 63 C UNK 0 3.579 3.027 4.115 0.00 0.00 C+0 HETATM 64 N UNK 0 5.578 1.903 3.435 0.00 0.00 N+0 HETATM 65 C UNK 0 6.155 0.719 4.021 0.00 0.00 C+0 HETATM 66 C UNK 0 7.622 0.687 4.201 0.00 0.00 C+0 HETATM 67 O UNK 0 5.467 -0.234 4.364 0.00 0.00 O+0 HETATM 68 O UNK 0 2.688 2.832 1.440 0.00 0.00 O+0 HETATM 69 C UNK 0 2.562 2.808 0.169 0.00 0.00 C+0 HETATM 70 C UNK 0 1.453 3.525 -0.564 0.00 0.00 C+0 HETATM 71 C UNK 0 5.994 1.566 -4.441 0.00 0.00 C+0 HETATM 72 C UNK 0 6.024 3.054 -4.143 0.00 0.00 C+0 HETATM 73 C UNK 0 5.924 1.342 -5.937 0.00 0.00 C+0 HETATM 74 O UNK 0 1.731 -2.651 -7.117 0.00 0.00 O+0 HETATM 75 C UNK 0 0.412 -2.876 -6.950 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.534 -2.949 -8.091 0.00 0.00 C+0 HETATM 77 C UNK 0 -4.239 -4.266 -4.635 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.547 -4.358 -6.112 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.502 -5.552 -4.250 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.357 -6.766 -4.606 0.00 0.00 C+0 HETATM 81 N UNK 0 -2.558 -5.148 0.142 0.00 0.00 N+0 HETATM 82 O UNK 0 1.492 -0.757 -2.873 0.00 0.00 O+0 HETATM 83 C UNK 0 0.543 -0.020 -3.322 0.00 0.00 C+0 HETATM 84 C UNK 0 0.315 0.469 -4.719 0.00 0.00 C+0 HETATM 85 C UNK 0 -3.272 6.229 0.745 0.00 0.00 C+0 HETATM 86 N UNK 0 -2.213 5.641 1.262 0.00 0.00 N+0 HETATM 87 C UNK 0 -1.492 6.477 1.992 0.00 0.00 C+0 HETATM 88 C UNK 0 -0.261 6.211 2.689 0.00 0.00 C+0 HETATM 89 O UNK 0 0.154 4.987 2.712 0.00 0.00 O+0 HETATM 90 N UNK 0 0.504 7.213 3.333 0.00 0.00 N+0 HETATM 91 C UNK 0 1.736 6.809 3.970 0.00 0.00 C+0 HETATM 92 C UNK 0 2.820 7.773 3.591 0.00 0.00 C+0 HETATM 93 C UNK 0 1.591 6.748 5.453 0.00 0.00 C+0 HETATM 94 O UNK 0 0.490 7.076 5.943 0.00 0.00 O+0 HETATM 95 N UNK 0 2.652 6.337 6.264 0.00 0.00 N+0 HETATM 96 C UNK 0 2.650 6.241 7.685 0.00 0.00 C+0 HETATM 97 C UNK 0 1.655 5.297 8.233 0.00 0.00 C+0 HETATM 98 N UNK 0 0.851 4.458 7.601 0.00 0.00 N+0 HETATM 99 C UNK 0 0.047 3.697 8.273 0.00 0.00 C+0 HETATM 100 C UNK 0 -0.930 2.768 7.551 0.00 0.00 C+0 HETATM 101 O UNK 0 -0.810 1.577 7.820 0.00 0.00 O+0 HETATM 102 N UNK 0 -1.817 3.386 6.696 0.00 0.00 N+0 HETATM 103 C UNK 0 -2.831 2.771 5.901 0.00 0.00 C+0 HETATM 104 C UNK 0 -3.400 3.797 4.981 0.00 0.00 C+0 HETATM 105 O UNK 0 -3.005 4.997 5.177 0.00 0.00 O+0 HETATM 106 O UNK 0 -4.267 3.558 3.978 0.00 0.00 O+0 HETATM 107 C UNK 0 -3.923 2.121 6.684 0.00 0.00 C+0 HETATM 108 C UNK 0 -3.483 0.969 7.531 0.00 0.00 C+0 HETATM 109 C UNK 0 -5.048 1.712 5.737 0.00 0.00 C+0 HETATM 110 C UNK 0 0.044 3.777 9.632 0.00 0.00 C+0 HETATM 111 S UNK 0 1.249 4.998 9.887 0.00 0.00 S+0 HETATM 112 C UNK 0 -2.179 7.691 1.917 0.00 0.00 C+0 HETATM 113 O UNK 0 -3.208 7.506 1.185 0.00 0.00 O+0 HETATM 114 H UNK 0 -5.417 7.533 0.223 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.139 6.287 -1.011 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.149 4.353 -1.495 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.444 2.727 -2.746 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.722 2.400 -1.580 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.871 1.258 -0.518 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.306 -0.198 -2.515 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.384 0.390 -4.712 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.183 1.681 -4.224 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.930 1.945 -4.043 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.297 0.533 -2.561 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.502 -1.034 -2.918 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.520 -0.401 -1.243 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.472 0.968 -0.464 0.00 0.00 H+0 HETATM 128 H UNK 0 3.374 -1.402 -1.017 0.00 0.00 H+0 HETATM 129 H UNK 0 2.237 -1.641 0.300 0.00 0.00 H+0 HETATM 130 H UNK 0 1.682 -3.795 -1.434 0.00 0.00 H+0 HETATM 131 H UNK 0 4.889 -5.330 -1.265 0.00 0.00 H+0 HETATM 132 H UNK 0 4.447 -5.617 0.405 0.00 0.00 H+0 HETATM 133 H UNK 0 3.244 -6.814 -1.851 0.00 0.00 H+0 HETATM 134 H UNK 0 0.924 -8.358 -0.022 0.00 0.00 H+0 HETATM 135 H UNK 0 0.741 -6.885 -2.727 0.00 0.00 H+0 HETATM 136 H UNK 0 1.758 -8.345 -2.332 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.229 -9.438 -1.765 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.625 -5.882 -0.869 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.893 -7.358 2.234 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.387 -2.684 -0.605 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.102 -0.891 -0.306 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.197 -2.024 0.499 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.452 -0.920 1.302 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.237 -0.165 1.683 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.657 0.632 2.220 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.441 -0.558 3.267 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.484 -3.262 2.321 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.513 -1.936 3.459 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.991 -2.813 3.195 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.981 -3.435 -1.910 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.103 -2.150 -4.535 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.460 -2.374 -6.069 0.00 0.00 H+0 HETATM 153 H UNK 0 5.588 -2.836 -5.068 0.00 0.00 H+0 HETATM 154 H UNK 0 5.059 -4.266 -5.584 0.00 0.00 H+0 HETATM 155 H UNK 0 3.163 -0.478 -5.197 0.00 0.00 H+0 HETATM 156 H UNK 0 3.921 1.263 -4.231 0.00 0.00 H+0 HETATM 157 H UNK 0 5.596 0.752 -1.785 0.00 0.00 H+0 HETATM 158 H UNK 0 3.688 0.970 3.634 0.00 0.00 H+0 HETATM 159 H UNK 0 3.192 2.634 5.082 0.00 0.00 H+0 HETATM 160 H UNK 0 2.707 3.474 3.541 0.00 0.00 H+0 HETATM 161 H UNK 0 4.283 3.849 4.322 0.00 0.00 H+0 HETATM 162 H UNK 0 6.176 2.691 3.168 0.00 0.00 H+0 HETATM 163 H UNK 0 7.891 0.794 5.273 0.00 0.00 H+0 HETATM 164 H UNK 0 8.002 -0.296 3.803 0.00 0.00 H+0 HETATM 165 H UNK 0 8.088 1.468 3.548 0.00 0.00 H+0 HETATM 166 H UNK 0 1.796 3.971 -1.493 0.00 0.00 H+0 HETATM 167 H UNK 0 0.693 2.746 -0.788 0.00 0.00 H+0 HETATM 168 H UNK 0 0.960 4.272 0.101 0.00 0.00 H+0 HETATM 169 H UNK 0 6.944 1.138 -4.102 0.00 0.00 H+0 HETATM 170 H UNK 0 6.458 3.220 -3.136 0.00 0.00 H+0 HETATM 171 H UNK 0 6.720 3.494 -4.881 0.00 0.00 H+0 HETATM 172 H UNK 0 5.047 3.537 -4.239 0.00 0.00 H+0 HETATM 173 H UNK 0 4.975 0.821 -6.257 0.00 0.00 H+0 HETATM 174 H UNK 0 6.766 0.695 -6.305 0.00 0.00 H+0 HETATM 175 H UNK 0 5.975 2.298 -6.514 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.166 -3.861 -8.062 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.184 -2.019 -8.139 0.00 0.00 H+0 HETATM 178 H UNK 0 0.017 -2.950 -9.053 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.216 -4.275 -4.060 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.524 -4.824 -6.292 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.583 -3.315 -6.471 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.713 -4.855 -6.650 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.572 -5.665 -4.806 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.406 -5.544 -3.158 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.247 -6.846 -3.962 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.774 -7.702 -4.493 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.723 -6.714 -5.662 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.762 0.290 -5.009 0.00 0.00 H+0 HETATM 189 H UNK 0 0.544 1.546 -4.694 0.00 0.00 H+0 HETATM 190 H UNK 0 0.909 -0.113 -5.434 0.00 0.00 H+0 HETATM 191 H UNK 0 0.213 8.206 3.367 0.00 0.00 H+0 HETATM 192 H UNK 0 2.039 5.773 3.667 0.00 0.00 H+0 HETATM 193 H UNK 0 2.907 8.677 4.219 0.00 0.00 H+0 HETATM 194 H UNK 0 3.836 7.286 3.562 0.00 0.00 H+0 HETATM 195 H UNK 0 2.609 8.155 2.551 0.00 0.00 H+0 HETATM 196 H UNK 0 3.565 6.063 5.795 0.00 0.00 H+0 HETATM 197 H UNK 0 2.463 7.290 8.062 0.00 0.00 H+0 HETATM 198 H UNK 0 3.641 5.975 8.084 0.00 0.00 H+0 HETATM 199 H UNK 0 -1.747 4.468 6.601 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.389 1.927 5.284 0.00 0.00 H+0 HETATM 201 H UNK 0 -4.438 4.254 3.238 0.00 0.00 H+0 HETATM 202 H UNK 0 -4.376 2.886 7.402 0.00 0.00 H+0 HETATM 203 H UNK 0 -2.736 0.298 7.067 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.428 0.309 7.686 0.00 0.00 H+0 HETATM 205 H UNK 0 -3.239 1.271 8.529 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.600 1.442 4.772 0.00 0.00 H+0 HETATM 207 H UNK 0 -5.573 0.858 6.221 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.700 2.591 5.621 0.00 0.00 H+0 HETATM 209 H UNK 0 -0.547 3.257 10.399 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.845 8.596 2.416 0.00 0.00 H+0 CONECT 1 2 114 115 CONECT 2 1 3 85 CONECT 3 2 4 116 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 11 117 CONECT 7 6 8 118 119 CONECT 8 7 9 10 120 CONECT 9 8 121 122 123 CONECT 10 8 124 125 126 CONECT 11 6 12 127 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 83 CONECT 15 14 16 CONECT 16 15 17 82 CONECT 17 16 18 128 129 CONECT 18 17 19 130 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 131 132 CONECT 22 21 23 133 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 28 134 CONECT 26 25 27 135 136 CONECT 27 26 137 CONECT 28 25 29 138 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 81 CONECT 32 31 33 139 CONECT 33 32 34 CONECT 34 33 35 81 CONECT 35 34 36 40 140 CONECT 36 35 37 141 142 CONECT 37 36 38 39 143 CONECT 38 37 144 145 146 CONECT 39 37 147 148 149 CONECT 40 35 41 150 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 77 151 CONECT 44 43 45 152 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 75 CONECT 48 47 49 CONECT 49 48 50 74 CONECT 50 49 51 52 CONECT 51 50 153 154 CONECT 52 50 53 155 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 71 156 CONECT 56 55 57 157 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 69 CONECT 60 59 61 CONECT 61 60 62 68 CONECT 62 61 63 64 158 CONECT 63 62 159 160 161 CONECT 64 62 65 162 CONECT 65 64 66 67 CONECT 66 65 163 164 165 CONECT 67 65 CONECT 68 61 69 CONECT 69 68 70 59 CONECT 70 69 166 167 168 CONECT 71 55 72 73 169 CONECT 72 71 170 171 172 CONECT 73 71 173 174 175 CONECT 74 49 75 CONECT 75 74 76 47 CONECT 76 75 176 177 178 CONECT 77 43 78 79 179 CONECT 78 77 180 181 182 CONECT 79 77 80 183 184 CONECT 80 79 185 186 187 CONECT 81 34 31 CONECT 82 16 83 CONECT 83 82 84 14 CONECT 84 83 188 189 190 CONECT 85 2 86 113 CONECT 86 85 87 CONECT 87 86 88 112 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 91 191 CONECT 91 90 92 93 192 CONECT 92 91 193 194 195 CONECT 93 91 94 95 CONECT 94 93 CONECT 95 93 96 196 CONECT 96 95 97 197 198 CONECT 97 96 98 111 CONECT 98 97 99 CONECT 99 98 100 110 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 103 199 CONECT 103 102 104 107 200 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 201 CONECT 107 103 108 109 202 CONECT 108 107 203 204 205 CONECT 109 107 206 207 208 CONECT 110 99 111 209 CONECT 111 110 97 CONECT 112 87 113 210 CONECT 113 112 85 CONECT 114 1 CONECT 115 1 CONECT 116 3 CONECT 117 6 CONECT 118 7 CONECT 119 7 CONECT 120 8 CONECT 121 9 CONECT 122 9 CONECT 123 9 CONECT 124 10 CONECT 125 10 CONECT 126 10 CONECT 127 11 CONECT 128 17 CONECT 129 17 CONECT 130 18 CONECT 131 21 CONECT 132 21 CONECT 133 22 CONECT 134 25 CONECT 135 26 CONECT 136 26 CONECT 137 27 CONECT 138 28 CONECT 139 32 CONECT 140 35 CONECT 141 36 CONECT 142 36 CONECT 143 37 CONECT 144 38 CONECT 145 38 CONECT 146 38 CONECT 147 39 CONECT 148 39 CONECT 149 39 CONECT 150 40 CONECT 151 43 CONECT 152 44 CONECT 153 51 CONECT 154 51 CONECT 155 52 CONECT 156 55 CONECT 157 56 CONECT 158 62 CONECT 159 63 CONECT 160 63 CONECT 161 63 CONECT 162 64 CONECT 163 66 CONECT 164 66 CONECT 165 66 CONECT 166 70 CONECT 167 70 CONECT 168 70 CONECT 169 71 CONECT 170 72 CONECT 171 72 CONECT 172 72 CONECT 173 73 CONECT 174 73 CONECT 175 73 CONECT 176 76 CONECT 177 76 CONECT 178 76 CONECT 179 77 CONECT 180 78 CONECT 181 78 CONECT 182 78 CONECT 183 79 CONECT 184 79 CONECT 185 80 CONECT 186 80 CONECT 187 80 CONECT 188 84 CONECT 189 84 CONECT 190 84 CONECT 191 90 CONECT 192 91 CONECT 193 92 CONECT 194 92 CONECT 195 92 CONECT 196 95 CONECT 197 96 CONECT 198 96 CONECT 199 102 CONECT 200 103 CONECT 201 106 CONECT 202 107 CONECT 203 108 CONECT 204 108 CONECT 205 108 CONECT 206 109 CONECT 207 109 CONECT 208 109 CONECT 209 110 CONECT 210 112 MASTER 0 0 0 0 0 0 0 0 210 0 430 0 END SMILES for NP0004042 (Goadsporin)[H]OC(=O)[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])OC(=N1)C(=C([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C(OC(=N1)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])SC(=N1)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C(OC(=N1)C(=C([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C(OC(=N1)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0004042 (Goadsporin)InChI=1S/C72H97N19O20S2/c1-19-33(10)53(89-67(105)56-40(17)111-70(91-56)37(14)79-63(101)51(31(6)7)87-66(104)55-39(16)110-69(90-55)36(13)76-41(18)93)64(102)82-43(21-30(4)5)71-85-47(28-113-71)61(99)83-44(25-92)58(96)74-22-48(94)73-23-49-86-54(38(15)109-49)65(103)81-42(20-29(2)3)59(97)78-35(12)68-84-45(26-108-68)60(98)77-34(11)57(95)75-24-50-80-46(27-112-50)62(100)88-52(32(8)9)72(106)107/h26-34,36,42-44,51-53,92H,12,14,19-25H2,1-11,13,15-18H3,(H,73,94)(H,74,96)(H,75,95)(H,76,93)(H,77,98)(H,78,97)(H,79,101)(H,81,103)(H,82,102)(H,83,99)(H,87,104)(H,88,100)(H,89,105)(H,106,107)/t33-,34-,36-,42-,43-,44-,51-,52-,53-/m0/s1 3D Structure for NP0004042 (Goadsporin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H97N19O20S2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1612.8000 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1611.65987 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2-{[(2S)-2-[(2-{1-[(2S)-2-{[2-({2-[(2S)-2-({2-[(1S)-1-[(2S,3S)-2-[(2-{1-[(2S)-2-({2-[(1S)-1-acetamidoethyl]-5-methyl-1,3-oxazol-4-yl}formamido)-3-methylbutanamido]ethenyl}-5-methyl-1,3-oxazol-4-yl)formamido]-3-methylpentanamido]-3-methylbutyl]-1,3-thiazol-4-yl}formamido)-3-hydroxypropanamido]acetamido}methyl)-5-methyl-1,3-oxazol-4-yl]formamido}-4-methylpentanamido]ethenyl}-1,3-oxazol-4-yl)formamido]propanamido]methyl}-1,3-thiazol-4-yl)formamido]-3-methylbutanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2-{[(2S)-2-[(2-{1-[(2S)-2-{[2-({2-[(2S)-2-({2-[(1S)-1-[(2S,3S)-2-[(2-{1-[(2S)-2-({2-[(1S)-1-acetamidoethyl]-5-methyl-1,3-oxazol-4-yl}formamido)-3-methylbutanamido]ethenyl}-5-methyl-1,3-oxazol-4-yl)formamido]-3-methylpentanamido]-3-methylbutyl]-1,3-thiazol-4-yl}formamido)-3-hydroxypropanamido]acetamido}methyl)-5-methyl-1,3-oxazol-4-yl]formamido}-4-methylpentanamido]ethenyl}-1,3-oxazol-4-yl)formamido]propanamido]methyl}-1,3-thiazol-4-yl)formamido]-3-methylbutanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)C1=C(C)OC(=N1)C(=C)NC(=O)[C@@H](NC(=O)C1=C(C)OC(=N1)[C@H](C)NC(C)=O)C(C)C)C(=O)N[C@@H](CC(C)C)C1=NC(=CS1)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC1=NC(C(=O)N[C@@H](CC(C)C)C(=O)NC(=C)C2=NC(=CO2)C(=O)N[C@@H](C)C(=O)NCC2=NC(=CS2)C(=O)N[C@@H](C(C)C)C(O)=O)=C(C)O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H97N19O20S2/c1-19-33(10)53(89-67(105)56-40(17)111-70(91-56)37(14)79-63(101)51(31(6)7)87-66(104)55-39(16)110-69(90-55)36(13)76-41(18)93)64(102)82-43(21-30(4)5)71-85-47(28-113-71)61(99)83-44(25-92)58(96)74-22-48(94)73-23-49-86-54(38(15)109-49)65(103)81-42(20-29(2)3)59(97)78-35(12)68-84-45(26-108-68)60(98)77-34(11)57(95)75-24-50-80-46(27-112-50)62(100)88-52(32(8)9)72(106)107/h26-34,36,42-44,51-53,92H,12,14,19-25H2,1-11,13,15-18H3,(H,73,94)(H,74,96)(H,75,95)(H,76,93)(H,77,98)(H,78,97)(H,79,101)(H,81,103)(H,82,102)(H,83,99)(H,87,104)(H,88,100)(H,89,105)(H,106,107)/t33-,34-,36-,42-,43-,44-,51-,52-,53-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JYUWJUDWHAUBBT-SQDQPZCFSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA013181 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 57641759 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101191760 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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