Showing NP-Card for Pamamycin-621D (NP0022211)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:25:50 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:38:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022211 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pamamycin-621D | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pamamycin-621D is found in Streptomyces and Streptomyces alboniger. It was first documented in 1995 (PMID: 7490225). Based on a literature review very few articles have been published on (1R,2S,5S,6R,7S,10R,11R,14S,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-11-ethyl-2,6-dimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1⁷,¹⁰]Icosane-3,12-dione. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022211 (Pamamycin-621D)Mrv1652307042108043D 107110 0 0 0 0 999 V2000 -9.1343 -1.3848 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9944 -0.8461 -0.3923 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6906 -0.9454 -1.0821 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5104 -0.2689 -0.5211 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0635 -0.6889 0.8215 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4980 -2.0925 0.8665 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9688 -2.3069 2.2605 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4662 -2.2290 2.0609 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3313 -2.6780 0.6392 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4782 -2.2836 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 -1.9699 0.0050 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4920 -2.8863 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -1.7006 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -2.6763 1.8204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 -0.5642 1.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 0.1696 0.4162 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7568 -0.6317 0.2153 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2238 -0.9796 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 0.0013 -0.3419 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5601 1.1294 0.4479 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0155 1.1301 -0.0833 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1377 -0.2657 -0.6062 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3665 -0.9348 -0.0967 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6815 -0.3821 -0.4550 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0227 1.0157 -0.0703 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4715 1.3395 -0.5374 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5965 1.2039 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6981 -1.2664 0.1525 N 0 0 2 0 0 0 0 0 0 0 0 0 8.5929 -2.5996 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5916 -1.2996 1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 -0.9594 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 0.7098 -0.7936 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7334 1.3934 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 1.6865 -0.4596 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8290 1.6818 0.8778 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8692 2.8058 0.6561 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1844 2.5772 -0.8048 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3553 1.5723 -1.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 2.1609 -0.9905 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2926 3.2631 -1.8297 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2111 4.5973 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 0.9125 -1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0938 0.9073 -2.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 -0.2171 -1.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1443 -0.5835 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1743 -1.8423 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4744 -2.2284 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3950 0.2083 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7408 -1.3879 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4445 -2.0590 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8614 -0.5920 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7987 0.8337 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 0.0013 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8421 -0.5947 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2770 -2.8409 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 -1.4744 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 -3.2457 2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -2.9648 2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 -1.2118 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 -3.7756 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 -1.0778 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -3.9392 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 -2.5998 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 -2.7106 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 1.0560 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -1.5800 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 -1.8884 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 -0.0920 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -1.2229 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 0.1432 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 0.8162 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 2.1046 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0905 1.8396 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 1.3532 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -0.2865 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 -1.0685 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3732 -2.0235 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8412 -0.4556 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0412 1.1825 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4245 1.7785 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1893 0.6693 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6828 2.3697 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8498 0.1741 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4657 1.8464 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7246 1.5964 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5922 -3.0513 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1946 -2.4942 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9064 -3.2313 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2453 -2.3073 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6090 -1.1567 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9574 -0.5395 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -0.1934 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 2.0119 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 2.1348 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 0.6959 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 2.7524 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 0.7978 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 1.9197 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 3.7818 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7472 2.6644 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 3.4975 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 2.0759 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 2.9977 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 3.3333 -2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 5.2051 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 5.1876 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2791 4.4905 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 22 31 1 0 0 0 0 16 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 4 1 0 0 0 0 10 6 1 0 0 0 0 31 19 1 0 0 0 0 38 34 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 52 1 1 0 0 0 5 53 1 0 0 0 0 5 54 1 0 0 0 0 6 55 1 6 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 1 0 0 0 11 61 1 6 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 16 65 1 1 0 0 0 17 66 1 6 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 19 70 1 6 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 22 75 1 6 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 24 78 1 6 0 0 0 25 79 1 0 0 0 0 25 80 1 0 0 0 0 26 81 1 0 0 0 0 26 82 1 0 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 27 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 29 88 1 0 0 0 0 30 89 1 0 0 0 0 30 90 1 0 0 0 0 30 91 1 0 0 0 0 32 92 1 6 0 0 0 33 93 1 0 0 0 0 33 94 1 0 0 0 0 33 95 1 0 0 0 0 34 96 1 6 0 0 0 35 97 1 0 0 0 0 35 98 1 0 0 0 0 36 99 1 0 0 0 0 36100 1 0 0 0 0 37101 1 6 0 0 0 39102 1 1 0 0 0 40103 1 0 0 0 0 40104 1 0 0 0 0 41105 1 0 0 0 0 41106 1 0 0 0 0 41107 1 0 0 0 0 M END 3D MOL for NP0022211 (Pamamycin-621D)RDKit 3D 107110 0 0 0 0 0 0 0 0999 V2000 -9.1343 -1.3848 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9944 -0.8461 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6906 -0.9454 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5104 -0.2689 -0.5211 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0635 -0.6889 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4980 -2.0925 0.8665 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9688 -2.3069 2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -2.2290 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3313 -2.6780 0.6392 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4782 -2.2836 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 -1.9699 0.0050 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4920 -2.8863 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -1.7006 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -2.6763 1.8204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 -0.5642 1.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 0.1696 0.4162 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7568 -0.6317 0.2153 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2238 -0.9796 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 0.0013 -0.3419 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5601 1.1294 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 1.1301 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1377 -0.2657 -0.6062 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3665 -0.9348 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6815 -0.3821 -0.4550 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0227 1.0157 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4715 1.3395 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5965 1.2039 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6981 -1.2664 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5929 -2.5996 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5916 -1.2996 1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 -0.9594 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 0.7098 -0.7936 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7334 1.3934 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 1.6865 -0.4596 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8290 1.6818 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 2.8058 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 2.5772 -0.8048 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3553 1.5723 -1.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 2.1609 -0.9905 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2926 3.2631 -1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2111 4.5973 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 0.9125 -1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0938 0.9073 -2.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 -0.2171 -1.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1443 -0.5835 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1743 -1.8423 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4744 -2.2284 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3950 0.2083 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7408 -1.3879 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4445 -2.0590 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8614 -0.5920 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7987 0.8337 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 0.0013 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8421 -0.5947 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2770 -2.8409 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 -1.4744 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 -3.2457 2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -2.9648 2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 -1.2118 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 -3.7756 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 -1.0778 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -3.9392 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 -2.5998 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 -2.7106 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 1.0560 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -1.5800 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 -1.8884 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 -0.0920 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -1.2229 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 0.1432 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 0.8162 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 2.1046 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0905 1.8396 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 1.3532 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -0.2865 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 -1.0685 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3732 -2.0235 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8412 -0.4556 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0412 1.1825 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4245 1.7785 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1893 0.6693 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6828 2.3697 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8498 0.1741 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4657 1.8464 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7246 1.5964 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5922 -3.0513 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1946 -2.4942 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9064 -3.2313 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2453 -2.3073 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6090 -1.1567 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9574 -0.5395 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -0.1934 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 2.0119 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 2.1348 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 0.6959 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 2.7524 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 0.7978 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 1.9197 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 3.7818 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7472 2.6644 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 3.4975 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 2.0759 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 2.9977 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 3.3333 -2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 5.2051 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 5.1876 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2791 4.4905 -0.0244 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 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 24 28 1 0 28 29 1 0 28 30 1 0 22 31 1 0 16 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 1 0 39 42 1 0 42 43 2 0 42 44 1 0 44 4 1 0 10 6 1 0 31 19 1 0 38 34 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 1 5 53 1 0 5 54 1 0 6 55 1 6 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 1 11 61 1 6 12 62 1 0 12 63 1 0 12 64 1 0 16 65 1 1 17 66 1 6 18 67 1 0 18 68 1 0 18 69 1 0 19 70 1 6 20 71 1 0 20 72 1 0 21 73 1 0 21 74 1 0 22 75 1 6 23 76 1 0 23 77 1 0 24 78 1 6 25 79 1 0 25 80 1 0 26 81 1 0 26 82 1 0 27 83 1 0 27 84 1 0 27 85 1 0 29 86 1 0 29 87 1 0 29 88 1 0 30 89 1 0 30 90 1 0 30 91 1 0 32 92 1 6 33 93 1 0 33 94 1 0 33 95 1 0 34 96 1 6 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 6 39102 1 1 40103 1 0 40104 1 0 41105 1 0 41106 1 0 41107 1 0 M END 3D SDF for NP0022211 (Pamamycin-621D)Mrv1652307042108043D 107110 0 0 0 0 999 V2000 -9.1343 -1.3848 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9944 -0.8461 -0.3923 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6906 -0.9454 -1.0821 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5104 -0.2689 -0.5211 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0635 -0.6889 0.8215 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4980 -2.0925 0.8665 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9688 -2.3069 2.2605 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4662 -2.2290 2.0609 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3313 -2.6780 0.6392 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4782 -2.2836 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 -1.9699 0.0050 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4920 -2.8863 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -1.7006 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -2.6763 1.8204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 -0.5642 1.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 0.1696 0.4162 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7568 -0.6317 0.2153 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2238 -0.9796 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 0.0013 -0.3419 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5601 1.1294 0.4479 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0155 1.1301 -0.0833 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1377 -0.2657 -0.6062 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3665 -0.9348 -0.0967 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6815 -0.3821 -0.4550 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0227 1.0157 -0.0703 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4715 1.3395 -0.5374 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5965 1.2039 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6981 -1.2664 0.1525 N 0 0 2 0 0 0 0 0 0 0 0 0 8.5929 -2.5996 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5916 -1.2996 1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 -0.9594 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 0.7098 -0.7936 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7334 1.3934 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 1.6865 -0.4596 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8290 1.6818 0.8778 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8692 2.8058 0.6561 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1844 2.5772 -0.8048 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3553 1.5723 -1.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 2.1609 -0.9905 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2926 3.2631 -1.8297 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2111 4.5973 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 0.9125 -1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0938 0.9073 -2.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 -0.2171 -1.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1443 -0.5835 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1743 -1.8423 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4744 -2.2284 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3950 0.2083 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7408 -1.3879 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4445 -2.0590 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8614 -0.5920 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7987 0.8337 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 0.0013 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8421 -0.5947 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2770 -2.8409 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 -1.4744 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 -3.2457 2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -2.9648 2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 -1.2118 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 -3.7756 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 -1.0778 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -3.9392 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 -2.5998 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 -2.7106 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 1.0560 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -1.5800 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 -1.8884 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 -0.0920 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -1.2229 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 0.1432 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 0.8162 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 2.1046 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0905 1.8396 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 1.3532 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -0.2865 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 -1.0685 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3732 -2.0235 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8412 -0.4556 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0412 1.1825 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4245 1.7785 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1893 0.6693 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6828 2.3697 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8498 0.1741 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4657 1.8464 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7246 1.5964 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5922 -3.0513 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1946 -2.4942 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9064 -3.2313 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2453 -2.3073 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6090 -1.1567 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9574 -0.5395 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -0.1934 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 2.0119 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 2.1348 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 0.6959 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 2.7524 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 0.7978 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 1.9197 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 3.7818 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7472 2.6644 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 3.4975 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 2.0759 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 2.9977 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 3.3333 -2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 5.2051 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 5.1876 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2791 4.4905 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 22 31 1 0 0 0 0 16 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 4 1 0 0 0 0 10 6 1 0 0 0 0 31 19 1 0 0 0 0 38 34 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 52 1 1 0 0 0 5 53 1 0 0 0 0 5 54 1 0 0 0 0 6 55 1 6 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 8 58 1 0 0 0 0 8 59 1 0 0 0 0 9 60 1 1 0 0 0 11 61 1 6 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 16 65 1 1 0 0 0 17 66 1 6 0 0 0 18 67 1 0 0 0 0 18 68 1 0 0 0 0 18 69 1 0 0 0 0 19 70 1 6 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 22 75 1 6 0 0 0 23 76 1 0 0 0 0 23 77 1 0 0 0 0 24 78 1 6 0 0 0 25 79 1 0 0 0 0 25 80 1 0 0 0 0 26 81 1 0 0 0 0 26 82 1 0 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 27 85 1 0 0 0 0 29 86 1 0 0 0 0 29 87 1 0 0 0 0 29 88 1 0 0 0 0 30 89 1 0 0 0 0 30 90 1 0 0 0 0 30 91 1 0 0 0 0 32 92 1 6 0 0 0 33 93 1 0 0 0 0 33 94 1 0 0 0 0 33 95 1 0 0 0 0 34 96 1 6 0 0 0 35 97 1 0 0 0 0 35 98 1 0 0 0 0 36 99 1 0 0 0 0 36100 1 0 0 0 0 37101 1 6 0 0 0 39102 1 1 0 0 0 40103 1 0 0 0 0 40104 1 0 0 0 0 41105 1 0 0 0 0 41106 1 0 0 0 0 41107 1 0 0 0 0 M END > <DATABASE_ID> NP0022211 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])([H])N(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C36H63NO7/c1-9-12-25(37(7)8)20-27-14-16-30(40-27)22(4)34-23(5)31-18-19-33(43-31)29(11-3)36(39)42-26(13-10-2)21-28-15-17-32(41-28)24(6)35(38)44-34/h22-34H,9-21H2,1-8H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31+,32-,33-,34+/m1/s1 > <INCHI_KEY> QABDEMBYXLZGFV-SWOVJPHISA-N > <FORMULA> C36H63NO7 > <MOLECULAR_WEIGHT> 621.9 > <EXACT_MASS> 621.460453373 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 107 > <JCHEM_AVERAGE_POLARIZABILITY> 74.12009041764226 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,5S,6R,7S,10R,11R,14S,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-11-ethyl-2,6-dimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione > <ALOGPS_LOGP> 6.04 > <JCHEM_LOGP> 6.731619554333333 > <ALOGPS_LOGS> -6.11 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_BASIC> 10.000910404141331 > <JCHEM_POLAR_SURFACE_AREA> 83.53000000000002 > <JCHEM_REFRACTIVITY> 171.70219999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.86e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,5S,6R,7S,10R,11R,14S,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-11-ethyl-2,6-dimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022211 (Pamamycin-621D)RDKit 3D 107110 0 0 0 0 0 0 0 0999 V2000 -9.1343 -1.3848 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9944 -0.8461 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6906 -0.9454 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5104 -0.2689 -0.5211 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0635 -0.6889 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4980 -2.0925 0.8665 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9688 -2.3069 2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 -2.2290 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3313 -2.6780 0.6392 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4782 -2.2836 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 -1.9699 0.0050 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4920 -2.8863 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 -1.7006 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -2.6763 1.8204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 -0.5642 1.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 0.1696 0.4162 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7568 -0.6317 0.2153 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2238 -0.9796 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 0.0013 -0.3419 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5601 1.1294 0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 1.1301 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1377 -0.2657 -0.6062 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3665 -0.9348 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6815 -0.3821 -0.4550 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0227 1.0157 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4715 1.3395 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5965 1.2039 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6981 -1.2664 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5929 -2.5996 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5916 -1.2996 1.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 -0.9594 -0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 0.7098 -0.7936 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7334 1.3934 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 1.6865 -0.4596 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8290 1.6818 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 2.8058 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 2.5772 -0.8048 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3553 1.5723 -1.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 2.1609 -0.9905 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2926 3.2631 -1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2111 4.5973 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 0.9125 -1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0938 0.9073 -2.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 -0.2171 -1.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1443 -0.5835 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1743 -1.8423 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4744 -2.2284 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3950 0.2083 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7408 -1.3879 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4445 -2.0590 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8614 -0.5920 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7987 0.8337 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 0.0013 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8421 -0.5947 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2770 -2.8409 0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2356 -1.4744 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 -3.2457 2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -2.9648 2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 -1.2118 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1744 -3.7756 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 -1.0778 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 -3.9392 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 -2.5998 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 -2.7106 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 1.0560 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -1.5800 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 -1.8884 2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 -0.0920 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -1.2229 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 0.1432 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 0.8162 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 2.1046 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0905 1.8396 -0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 1.3532 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -0.2865 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 -1.0685 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3732 -2.0235 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8412 -0.4556 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0412 1.1825 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4245 1.7785 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1893 0.6693 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6828 2.3697 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8498 0.1741 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4657 1.8464 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7246 1.5964 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5922 -3.0513 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1946 -2.4942 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9064 -3.2313 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2453 -2.3073 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6090 -1.1567 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9574 -0.5395 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -0.1934 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 2.0119 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 2.1348 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 0.6959 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 2.7524 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 0.7978 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 1.9197 1.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 3.7818 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7472 2.6644 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9355 3.4975 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 2.0759 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 2.9977 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 3.3333 -2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 5.2051 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1168 5.1876 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2791 4.4905 -0.0244 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 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 24 28 1 0 28 29 1 0 28 30 1 0 22 31 1 0 16 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 1 0 39 42 1 0 42 43 2 0 42 44 1 0 44 4 1 0 10 6 1 0 31 19 1 0 38 34 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 1 5 53 1 0 5 54 1 0 6 55 1 6 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 1 11 61 1 6 12 62 1 0 12 63 1 0 12 64 1 0 16 65 1 1 17 66 1 6 18 67 1 0 18 68 1 0 18 69 1 0 19 70 1 6 20 71 1 0 20 72 1 0 21 73 1 0 21 74 1 0 22 75 1 6 23 76 1 0 23 77 1 0 24 78 1 6 25 79 1 0 25 80 1 0 26 81 1 0 26 82 1 0 27 83 1 0 27 84 1 0 27 85 1 0 29 86 1 0 29 87 1 0 29 88 1 0 30 89 1 0 30 90 1 0 30 91 1 0 32 92 1 6 33 93 1 0 33 94 1 0 33 95 1 0 34 96 1 6 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 6 39102 1 1 40103 1 0 40104 1 0 41105 1 0 41106 1 0 41107 1 0 M END PDB for NP0022211 (Pamamycin-621D)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 -9.134 -1.385 0.976 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.994 -0.846 -0.392 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.691 -0.945 -1.082 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.510 -0.269 -0.521 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.064 -0.689 0.822 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.498 -2.092 0.867 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.969 -2.307 2.260 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.466 -2.229 2.061 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.331 -2.678 0.639 0.00 0.00 C+0 HETATM 10 O UNK 0 -4.478 -2.284 -0.032 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.116 -1.970 0.005 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.492 -2.886 -1.035 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.081 -1.701 1.036 0.00 0.00 C+0 HETATM 14 O UNK 0 -0.912 -2.676 1.820 0.00 0.00 O+0 HETATM 15 O UNK 0 -0.409 -0.564 1.127 0.00 0.00 O+0 HETATM 16 C UNK 0 0.530 0.170 0.416 0.00 0.00 C+0 HETATM 17 C UNK 0 1.757 -0.632 0.215 0.00 0.00 C+0 HETATM 18 C UNK 0 2.224 -0.980 1.657 0.00 0.00 C+0 HETATM 19 C UNK 0 2.970 0.001 -0.342 0.00 0.00 C+0 HETATM 20 C UNK 0 3.560 1.129 0.448 0.00 0.00 C+0 HETATM 21 C UNK 0 5.016 1.130 -0.083 0.00 0.00 C+0 HETATM 22 C UNK 0 5.138 -0.266 -0.606 0.00 0.00 C+0 HETATM 23 C UNK 0 6.367 -0.935 -0.097 0.00 0.00 C+0 HETATM 24 C UNK 0 7.681 -0.382 -0.455 0.00 0.00 C+0 HETATM 25 C UNK 0 8.023 1.016 -0.070 0.00 0.00 C+0 HETATM 26 C UNK 0 9.472 1.339 -0.537 0.00 0.00 C+0 HETATM 27 C UNK 0 9.597 1.204 -2.019 0.00 0.00 C+0 HETATM 28 N UNK 0 8.698 -1.266 0.153 0.00 0.00 N+0 HETATM 29 C UNK 0 8.593 -2.600 -0.420 0.00 0.00 C+0 HETATM 30 C UNK 0 8.592 -1.300 1.573 0.00 0.00 C+0 HETATM 31 O UNK 0 4.018 -0.959 -0.131 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.151 0.710 -0.794 0.00 0.00 C+0 HETATM 33 C UNK 0 0.733 1.393 -1.814 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.208 1.687 -0.460 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.829 1.682 0.878 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.869 2.806 0.656 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.184 2.577 -0.805 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.355 1.572 -1.281 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.643 2.161 -0.991 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.293 3.263 -1.830 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.211 4.597 -1.131 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.732 0.913 -1.778 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.094 0.907 -2.886 0.00 0.00 O+0 HETATM 44 O UNK 0 -5.419 -0.217 -1.442 0.00 0.00 O+0 HETATM 45 H UNK 0 -9.144 -0.584 1.750 0.00 0.00 H+0 HETATM 46 H UNK 0 -10.174 -1.842 1.045 0.00 0.00 H+0 HETATM 47 H UNK 0 -8.474 -2.228 1.231 0.00 0.00 H+0 HETATM 48 H UNK 0 -9.395 0.208 -0.381 0.00 0.00 H+0 HETATM 49 H UNK 0 -9.741 -1.388 -1.054 0.00 0.00 H+0 HETATM 50 H UNK 0 -7.444 -2.059 -1.128 0.00 0.00 H+0 HETATM 51 H UNK 0 -7.861 -0.592 -2.139 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.799 0.834 -0.420 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.228 0.001 1.180 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.842 -0.595 1.572 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.277 -2.841 0.639 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.236 -1.474 2.952 0.00 0.00 H+0 HETATM 57 H UNK 0 -5.306 -3.246 2.698 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.032 -2.965 2.785 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.106 -1.212 2.229 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.174 -3.776 0.597 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.527 -1.078 -0.458 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.564 -3.939 -0.706 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.438 -2.600 -1.128 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.031 -2.711 -2.001 0.00 0.00 H+0 HETATM 65 H UNK 0 0.812 1.056 1.054 0.00 0.00 H+0 HETATM 66 H UNK 0 1.556 -1.580 -0.277 0.00 0.00 H+0 HETATM 67 H UNK 0 1.708 -1.888 2.014 0.00 0.00 H+0 HETATM 68 H UNK 0 2.017 -0.092 2.283 0.00 0.00 H+0 HETATM 69 H UNK 0 3.304 -1.223 1.681 0.00 0.00 H+0 HETATM 70 H UNK 0 3.018 0.143 -1.427 0.00 0.00 H+0 HETATM 71 H UNK 0 3.657 0.816 1.511 0.00 0.00 H+0 HETATM 72 H UNK 0 3.103 2.105 0.321 0.00 0.00 H+0 HETATM 73 H UNK 0 5.090 1.840 -0.921 0.00 0.00 H+0 HETATM 74 H UNK 0 5.689 1.353 0.776 0.00 0.00 H+0 HETATM 75 H UNK 0 5.128 -0.287 -1.733 0.00 0.00 H+0 HETATM 76 H UNK 0 6.287 -1.069 1.031 0.00 0.00 H+0 HETATM 77 H UNK 0 6.373 -2.023 -0.441 0.00 0.00 H+0 HETATM 78 H UNK 0 7.841 -0.456 -1.579 0.00 0.00 H+0 HETATM 79 H UNK 0 8.041 1.183 1.014 0.00 0.00 H+0 HETATM 80 H UNK 0 7.425 1.779 -0.628 0.00 0.00 H+0 HETATM 81 H UNK 0 10.189 0.669 -0.045 0.00 0.00 H+0 HETATM 82 H UNK 0 9.683 2.370 -0.235 0.00 0.00 H+0 HETATM 83 H UNK 0 9.850 0.174 -2.354 0.00 0.00 H+0 HETATM 84 H UNK 0 10.466 1.846 -2.340 0.00 0.00 H+0 HETATM 85 H UNK 0 8.725 1.596 -2.566 0.00 0.00 H+0 HETATM 86 H UNK 0 9.592 -3.051 -0.424 0.00 0.00 H+0 HETATM 87 H UNK 0 8.195 -2.494 -1.454 0.00 0.00 H+0 HETATM 88 H UNK 0 7.906 -3.231 0.181 0.00 0.00 H+0 HETATM 89 H UNK 0 8.245 -2.307 1.915 0.00 0.00 H+0 HETATM 90 H UNK 0 9.609 -1.157 2.047 0.00 0.00 H+0 HETATM 91 H UNK 0 7.957 -0.540 2.019 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.539 -0.193 -1.356 0.00 0.00 H+0 HETATM 93 H UNK 0 1.524 2.012 -1.410 0.00 0.00 H+0 HETATM 94 H UNK 0 0.116 2.135 -2.424 0.00 0.00 H+0 HETATM 95 H UNK 0 1.059 0.696 -2.643 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.871 2.752 -0.646 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.505 0.798 1.077 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.186 1.920 1.724 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.430 3.782 0.859 0.00 0.00 H+0 HETATM 100 H UNK 0 -3.747 2.664 1.303 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.936 3.498 -1.343 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.165 2.076 -0.018 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.359 2.998 -2.001 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.730 3.333 -2.776 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.342 5.205 -1.451 0.00 0.00 H+0 HETATM 106 H UNK 0 -6.117 5.188 -1.431 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.279 4.490 -0.024 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 48 49 CONECT 3 2 4 50 51 CONECT 4 3 5 44 52 CONECT 5 4 6 53 54 CONECT 6 5 7 10 55 CONECT 7 6 8 56 57 CONECT 8 7 9 58 59 CONECT 9 8 10 11 60 CONECT 10 9 6 CONECT 11 9 12 13 61 CONECT 12 11 62 63 64 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 32 65 CONECT 17 16 18 19 66 CONECT 18 17 67 68 69 CONECT 19 17 20 31 70 CONECT 20 19 21 71 72 CONECT 21 20 22 73 74 CONECT 22 21 23 31 75 CONECT 23 22 24 76 77 CONECT 24 23 25 28 78 CONECT 25 24 26 79 80 CONECT 26 25 27 81 82 CONECT 27 26 83 84 85 CONECT 28 24 29 30 CONECT 29 28 86 87 88 CONECT 30 28 89 90 91 CONECT 31 22 19 CONECT 32 16 33 34 92 CONECT 33 32 93 94 95 CONECT 34 32 35 38 96 CONECT 35 34 36 97 98 CONECT 36 35 37 99 100 CONECT 37 36 38 39 101 CONECT 38 37 34 CONECT 39 37 40 42 102 CONECT 40 39 41 103 104 CONECT 41 40 105 106 107 CONECT 42 39 43 44 CONECT 43 42 CONECT 44 42 4 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 2 CONECT 49 2 CONECT 50 3 CONECT 51 3 CONECT 52 4 CONECT 53 5 CONECT 54 5 CONECT 55 6 CONECT 56 7 CONECT 57 7 CONECT 58 8 CONECT 59 8 CONECT 60 9 CONECT 61 11 CONECT 62 12 CONECT 63 12 CONECT 64 12 CONECT 65 16 CONECT 66 17 CONECT 67 18 CONECT 68 18 CONECT 69 18 CONECT 70 19 CONECT 71 20 CONECT 72 20 CONECT 73 21 CONECT 74 21 CONECT 75 22 CONECT 76 23 CONECT 77 23 CONECT 78 24 CONECT 79 25 CONECT 80 25 CONECT 81 26 CONECT 82 26 CONECT 83 27 CONECT 84 27 CONECT 85 27 CONECT 86 29 CONECT 87 29 CONECT 88 29 CONECT 89 30 CONECT 90 30 CONECT 91 30 CONECT 92 32 CONECT 93 33 CONECT 94 33 CONECT 95 33 CONECT 96 34 CONECT 97 35 CONECT 98 35 CONECT 99 36 CONECT 100 36 CONECT 101 37 CONECT 102 39 CONECT 103 40 CONECT 104 40 CONECT 105 41 CONECT 106 41 CONECT 107 41 MASTER 0 0 0 0 0 0 0 0 107 0 220 0 END SMILES for NP0022211 (Pamamycin-621D)[H]C([H])([H])N(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0022211 (Pamamycin-621D)InChI=1S/C36H63NO7/c1-9-12-25(37(7)8)20-27-14-16-30(40-27)22(4)34-23(5)31-18-19-33(43-31)29(11-3)36(39)42-26(13-10-2)21-28-15-17-32(41-28)24(6)35(38)44-34/h22-34H,9-21H2,1-8H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31+,32-,33-,34+/m1/s1 3D Structure for NP0022211 (Pamamycin-621D) | 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Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C36H63NO7 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 621.9000 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 621.46045 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,5S,6R,7S,10R,11R,14S,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-11-ethyl-2,6-dimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,5S,6R,7S,10R,11R,14S,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-11-ethyl-2,6-dimethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC[C@H](C[C@@H]1CC[C@@H](O1)[C@@H](C)[C@@H]1OC(=O)[C@@H](C)[C@H]2CC[C@@H](C[C@H](CCC)OC(=O)[C@H](CC)[C@H]3CC[C@H](O3)[C@H]1C)O2)N(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C36H63NO7/c1-9-12-25(37(7)8)20-27-14-16-30(40-27)22(4)34-23(5)31-18-19-33(43-31)29(11-3)36(39)42-26(13-10-2)21-28-15-17-32(41-28)24(6)35(38)44-34/h22-34H,9-21H2,1-8H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31+,32-,33-,34+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QABDEMBYXLZGFV-SWOVJPHISA-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 | NPA014602 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8731258 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10555869 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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