Showing NP-Card for 7-deoxypactamycin (NP0021259)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:31:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:35:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021259 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 7-deoxypactamycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 7-Deoxypactamycin is also known as cranomycin. 7-deoxypactamycin is found in Streptomyces and Streptomyces pactum. It was first documented in 1986 (PMID: 3818452). Based on a literature review very few articles have been published on 7-Deoxypactamycin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021259 (7-deoxypactamycin)Mrv1652307042107583D 77 79 0 0 0 0 999 V2000 -4.0795 -1.9279 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 -1.9303 -1.6706 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5994 -1.9577 -0.6938 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6288 -3.1036 0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -4.4633 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -4.7081 -1.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 -5.5450 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 -5.3950 2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -6.8951 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 -0.7161 0.1924 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2119 -1.1586 1.5104 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.4615 -0.0377 0.3253 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5172 1.2175 -0.3543 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 2.2722 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 2.3142 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 3.3587 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 4.4142 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 4.4389 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5668 5.5561 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 6.7010 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 5.5442 -2.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 3.3921 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 -0.9923 -0.2676 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9394 -1.9594 0.6604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 -0.3656 -0.8275 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5584 0.2834 0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 0.9154 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.8771 -1.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5939 1.6059 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 2.2166 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0725 2.1605 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6164 2.8849 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3345 2.9532 2.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 2.3645 2.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 1.6753 2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 1.1044 2.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 -1.6369 -1.3425 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3872 -2.7043 -2.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -0.6020 -2.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9150 -2.2546 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -2.6308 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 -0.9311 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 -0.9862 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 -2.8195 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -2.9666 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -4.5023 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 -6.2670 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 -5.3298 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -7.3901 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 -7.4767 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 -6.9050 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5502 -0.0177 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -1.0488 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0041 -0.5685 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 0.0962 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 1.3685 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 1.4731 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 3.3351 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 5.2681 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5444 7.4420 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9887 7.1736 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4026 6.2547 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 3.3990 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -1.5732 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -1.2207 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 0.3013 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0227 2.7503 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 2.6781 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2668 1.1338 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5127 3.3616 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9831 3.4688 3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.4050 3.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 0.6005 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -2.9717 -2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 -2.2133 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 -3.5377 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -1.0499 -3.1486 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 1 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 18 22 2 0 0 0 0 12 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 23 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 6 0 0 0 37 3 1 0 0 0 0 22 14 1 0 0 0 0 35 29 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 4 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 6 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 1 0 0 0 13 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 22 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 36 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 M END 3D MOL for NP0021259 (7-deoxypactamycin)RDKit 3D 77 79 0 0 0 0 0 0 0 0999 V2000 -4.0795 -1.9279 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 -1.9303 -1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 -1.9577 -0.6938 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6288 -3.1036 0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -4.4633 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -4.7081 -1.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 -5.5450 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 -5.3950 2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -6.8951 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 -0.7161 0.1924 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2119 -1.1586 1.5104 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 -0.0377 0.3253 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5172 1.2175 -0.3543 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 2.2722 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 2.3142 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 3.3587 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 4.4142 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 4.4389 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5668 5.5561 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 6.7010 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 5.5442 -2.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 3.3921 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 -0.9923 -0.2676 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9394 -1.9594 0.6604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 -0.3656 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5584 0.2834 0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 0.9154 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.8771 -1.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5939 1.6059 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 2.2166 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0725 2.1605 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6164 2.8849 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3345 2.9532 2.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 2.3645 2.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 1.6753 2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 1.1044 2.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 -1.6369 -1.3425 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3872 -2.7043 -2.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -0.6020 -2.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9150 -2.2546 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -2.6308 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 -0.9311 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 -0.9862 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 -2.8195 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -2.9666 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -4.5023 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 -6.2670 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 -5.3298 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -7.3901 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 -7.4767 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 -6.9050 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5502 -0.0177 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -1.0488 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0041 -0.5685 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 0.0962 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 1.3685 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 1.4731 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 3.3351 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 5.2681 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5444 7.4420 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9887 7.1736 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4026 6.2547 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 3.3990 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -1.5732 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -1.2207 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 0.3013 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0227 2.7503 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 2.6781 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2668 1.1338 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5127 3.3616 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9831 3.4688 3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.4050 3.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 0.6005 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -2.9717 -2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 -2.2133 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 -3.5377 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -1.0499 -3.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 18 22 2 0 12 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 23 37 1 0 37 38 1 0 37 39 1 6 37 3 1 0 22 14 1 0 35 29 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 2 44 1 0 4 45 1 0 8 46 1 0 8 47 1 0 8 48 1 0 9 49 1 0 9 50 1 0 9 51 1 0 10 52 1 6 11 53 1 0 11 54 1 0 12 55 1 1 13 56 1 0 15 57 1 0 16 58 1 0 17 59 1 0 20 60 1 0 20 61 1 0 20 62 1 0 22 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 31 67 1 0 31 68 1 0 31 69 1 0 32 70 1 0 33 71 1 0 34 72 1 0 36 73 1 0 38 74 1 0 38 75 1 0 38 76 1 0 39 77 1 0 M END 3D SDF for NP0021259 (7-deoxypactamycin)Mrv1652307042107583D 77 79 0 0 0 0 999 V2000 -4.0795 -1.9279 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 -1.9303 -1.6706 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5994 -1.9577 -0.6938 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6288 -3.1036 0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -4.4633 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -4.7081 -1.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 -5.5450 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 -5.3950 2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -6.8951 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 -0.7161 0.1924 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2119 -1.1586 1.5104 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.4615 -0.0377 0.3253 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5172 1.2175 -0.3543 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 2.2722 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 2.3142 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 3.3587 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 4.4142 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 4.4389 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5668 5.5561 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 6.7010 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 5.5442 -2.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 3.3921 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 -0.9923 -0.2676 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9394 -1.9594 0.6604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 -0.3656 -0.8275 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5584 0.2834 0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 0.9154 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.8771 -1.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5939 1.6059 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 2.2166 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0725 2.1605 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6164 2.8849 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3345 2.9532 2.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 2.3645 2.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 1.6753 2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 1.1044 2.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 -1.6369 -1.3425 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3872 -2.7043 -2.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -0.6020 -2.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9150 -2.2546 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -2.6308 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 -0.9311 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 -0.9862 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 -2.8195 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -2.9666 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -4.5023 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 -6.2670 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 -5.3298 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -7.3901 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 -7.4767 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 -6.9050 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5502 -0.0177 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -1.0488 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0041 -0.5685 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 0.0962 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 1.3685 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 1.4731 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 3.3351 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 5.2681 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5444 7.4420 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9887 7.1736 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4026 6.2547 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 3.3990 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -1.5732 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -1.2207 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 0.3013 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0227 2.7503 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 2.6781 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2668 1.1338 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5127 3.3616 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9831 3.4688 3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.4050 3.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 0.6005 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -2.9717 -2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 -2.2133 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 -3.5377 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -1.0499 -3.1486 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 1 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 18 22 2 0 0 0 0 12 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 23 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 6 0 0 0 37 3 1 0 0 0 0 22 14 1 0 0 0 0 35 29 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 4 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 6 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 55 1 1 0 0 0 13 56 1 0 0 0 0 15 57 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 22 63 1 0 0 0 0 24 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 36 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 M END > <DATABASE_ID> NP0021259 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C([H])C(=C1C(=O)OC([H])([H])[C@@]1(O[H])[C@@]([H])(N([H])C2=C([H])C([H])=C([H])C(=C2[H])C(=O)C([H])([H])[H])[C@]([H])(N([H])[H])[C@@](N([H])C(=O)N(C([H])([H])[H])C([H])([H])[H])(C([H])([H])C([H])([H])[H])[C@]1(O[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C28H38N4O7/c1-7-27(31-25(36)32(5)6)22(29)23(30-19-12-9-11-18(14-19)17(3)33)28(38,26(27,4)37)15-39-24(35)21-16(2)10-8-13-20(21)34/h8-14,22-23,30,34,37-38H,7,15,29H2,1-6H3,(H,31,36)/t22-,23-,26+,27-,28+/m0/s1 > <INCHI_KEY> ZDHIGMAZJWYGPX-YONDKBSQSA-N > <FORMULA> C28H38N4O7 > <MOLECULAR_WEIGHT> 542.633 > <EXACT_MASS> 542.27404958 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 58.25886731359316 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(1S,2R,3S,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-3-ethyl-1,2-dihydroxy-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate > <ALOGPS_LOGP> 1.38 > <JCHEM_LOGP> 1.663725326189222 > <ALOGPS_LOGS> -3.23 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA> 12.211458162986235 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.860282519631532 > <JCHEM_PKA_STRONGEST_BASIC> 8.007753545417346 > <JCHEM_POLAR_SURFACE_AREA> 174.45 > <JCHEM_REFRACTIVITY> 146.2611 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.21e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> [(1S,2R,3S,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-3-ethyl-1,2-dihydroxy-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021259 (7-deoxypactamycin)RDKit 3D 77 79 0 0 0 0 0 0 0 0999 V2000 -4.0795 -1.9279 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 -1.9303 -1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5994 -1.9577 -0.6938 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6288 -3.1036 0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -4.4633 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 -4.7081 -1.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6752 -5.5450 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 -5.3950 2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 -6.8951 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8069 -0.7161 0.1924 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2119 -1.1586 1.5104 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 -0.0377 0.3253 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5172 1.2175 -0.3543 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 2.2722 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 2.3142 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 3.3587 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9444 4.4142 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 4.4389 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5668 5.5561 -1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 6.7010 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 5.5442 -2.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 3.3921 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 -0.9923 -0.2676 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9394 -1.9594 0.6604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 -0.3656 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5584 0.2834 0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 0.9154 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.8771 -1.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5939 1.6059 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 2.2166 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0725 2.1605 -1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6164 2.8849 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3345 2.9532 2.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 2.3645 2.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3084 1.6753 2.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1932 1.1044 2.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 -1.6369 -1.3425 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3872 -2.7043 -2.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -0.6020 -2.2743 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9150 -2.2546 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -2.6308 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3142 -0.9311 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6976 -0.9862 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7481 -2.8195 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 -2.9666 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -4.5023 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 -6.2670 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 -5.3298 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -7.3901 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 -7.4767 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 -6.9050 -0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5502 -0.0177 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -1.0488 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0041 -0.5685 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 0.0962 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 1.3685 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 1.4731 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 3.3351 2.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 5.2681 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5444 7.4420 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9887 7.1736 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4026 6.2547 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 3.3990 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -1.5732 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4279 -1.2207 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6523 0.3013 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0227 2.7503 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 2.6781 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2668 1.1338 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5127 3.3616 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9831 3.4688 3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 2.4050 3.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 0.6005 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -2.9717 -2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 -2.2133 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 -3.5377 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -1.0499 -3.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 2 0 18 22 2 0 12 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 23 37 1 0 37 38 1 0 37 39 1 6 37 3 1 0 22 14 1 0 35 29 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 2 44 1 0 4 45 1 0 8 46 1 0 8 47 1 0 8 48 1 0 9 49 1 0 9 50 1 0 9 51 1 0 10 52 1 6 11 53 1 0 11 54 1 0 12 55 1 1 13 56 1 0 15 57 1 0 16 58 1 0 17 59 1 0 20 60 1 0 20 61 1 0 20 62 1 0 22 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 31 67 1 0 31 68 1 0 31 69 1 0 32 70 1 0 33 71 1 0 34 72 1 0 36 73 1 0 38 74 1 0 38 75 1 0 38 76 1 0 39 77 1 0 M END PDB for NP0021259 (7-deoxypactamycin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -4.080 -1.928 -0.935 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.770 -1.930 -1.671 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.599 -1.958 -0.694 0.00 0.00 C+0 HETATM 4 N UNK 0 -1.629 -3.104 0.143 0.00 0.00 N+0 HETATM 5 C UNK 0 -1.654 -4.463 -0.247 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.659 -4.708 -1.480 0.00 0.00 O+0 HETATM 7 N UNK 0 -1.675 -5.545 0.653 0.00 0.00 N+0 HETATM 8 C UNK 0 -1.669 -5.395 2.095 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.705 -6.895 0.134 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.807 -0.716 0.192 0.00 0.00 C+0 HETATM 11 N UNK 0 -2.212 -1.159 1.510 0.00 0.00 N+0 HETATM 12 C UNK 0 -0.462 -0.038 0.325 0.00 0.00 C+0 HETATM 13 N UNK 0 -0.517 1.218 -0.354 0.00 0.00 N+0 HETATM 14 C UNK 0 -1.325 2.272 0.106 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.935 2.314 1.337 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.744 3.359 1.769 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.944 4.414 0.912 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.363 4.439 -0.338 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.567 5.556 -1.263 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.424 6.701 -0.852 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.020 5.544 -2.394 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.585 3.392 -0.705 0.00 0.00 C+0 HETATM 23 C UNK 0 0.548 -0.992 -0.268 0.00 0.00 C+0 HETATM 24 O UNK 0 0.939 -1.959 0.660 0.00 0.00 O+0 HETATM 25 C UNK 0 1.768 -0.366 -0.828 0.00 0.00 C+0 HETATM 26 O UNK 0 2.558 0.283 0.159 0.00 0.00 O+0 HETATM 27 C UNK 0 3.720 0.915 -0.209 0.00 0.00 C+0 HETATM 28 O UNK 0 4.014 0.877 -1.425 0.00 0.00 O+0 HETATM 29 C UNK 0 4.594 1.606 0.722 0.00 0.00 C+0 HETATM 30 C UNK 0 5.747 2.217 0.253 0.00 0.00 C+0 HETATM 31 C UNK 0 6.072 2.160 -1.186 0.00 0.00 C+0 HETATM 32 C UNK 0 6.616 2.885 1.073 0.00 0.00 C+0 HETATM 33 C UNK 0 6.335 2.953 2.416 0.00 0.00 C+0 HETATM 34 C UNK 0 5.207 2.365 2.921 0.00 0.00 C+0 HETATM 35 C UNK 0 4.308 1.675 2.082 0.00 0.00 C+0 HETATM 36 O UNK 0 3.193 1.104 2.643 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.306 -1.637 -1.343 0.00 0.00 C+0 HETATM 38 C UNK 0 0.387 -2.704 -2.093 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.576 -0.602 -2.274 0.00 0.00 O+0 HETATM 40 H UNK 0 -4.915 -2.255 -1.595 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.014 -2.631 -0.057 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.314 -0.931 -0.530 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.698 -0.986 -2.244 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.748 -2.820 -2.340 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.630 -2.967 1.198 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.121 -4.502 2.438 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.227 -6.267 2.612 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.729 -5.330 2.418 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.702 -7.390 0.255 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.403 -7.477 0.772 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.012 -6.905 -0.933 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.550 -0.018 -0.257 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.439 -1.049 2.203 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.004 -0.569 1.847 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.178 0.096 1.399 0.00 0.00 H+0 HETATM 56 H UNK 0 0.045 1.369 -1.209 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.756 1.473 2.017 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.194 3.335 2.741 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.560 5.268 1.169 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.544 7.442 -1.648 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.989 7.174 0.032 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.403 6.255 -0.557 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.121 3.399 -1.687 0.00 0.00 H+0 HETATM 64 H UNK 0 1.710 -1.573 1.178 0.00 0.00 H+0 HETATM 65 H UNK 0 2.428 -1.221 -1.192 0.00 0.00 H+0 HETATM 66 H UNK 0 1.652 0.301 -1.677 0.00 0.00 H+0 HETATM 67 H UNK 0 7.023 2.750 -1.351 0.00 0.00 H+0 HETATM 68 H UNK 0 5.330 2.678 -1.836 0.00 0.00 H+0 HETATM 69 H UNK 0 6.267 1.134 -1.568 0.00 0.00 H+0 HETATM 70 H UNK 0 7.513 3.362 0.715 0.00 0.00 H+0 HETATM 71 H UNK 0 6.983 3.469 3.126 0.00 0.00 H+0 HETATM 72 H UNK 0 4.964 2.405 3.977 0.00 0.00 H+0 HETATM 73 H UNK 0 2.456 0.601 2.304 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.223 -2.972 -2.981 0.00 0.00 H+0 HETATM 75 H UNK 0 1.305 -2.213 -2.555 0.00 0.00 H+0 HETATM 76 H UNK 0 0.792 -3.538 -1.522 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.776 -1.050 -3.149 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 1 3 43 44 CONECT 3 2 4 10 37 CONECT 4 3 5 45 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 46 47 48 CONECT 9 7 49 50 51 CONECT 10 3 11 12 52 CONECT 11 10 53 54 CONECT 12 10 13 23 55 CONECT 13 12 14 56 CONECT 14 13 15 22 CONECT 15 14 16 57 CONECT 16 15 17 58 CONECT 17 16 18 59 CONECT 18 17 19 22 CONECT 19 18 20 21 CONECT 20 19 60 61 62 CONECT 21 19 CONECT 22 18 14 63 CONECT 23 12 24 25 37 CONECT 24 23 64 CONECT 25 23 26 65 66 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 35 CONECT 30 29 31 32 CONECT 31 30 67 68 69 CONECT 32 30 33 70 CONECT 33 32 34 71 CONECT 34 33 35 72 CONECT 35 34 36 29 CONECT 36 35 73 CONECT 37 23 38 39 3 CONECT 38 37 74 75 76 CONECT 39 37 77 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 2 CONECT 44 2 CONECT 45 4 CONECT 46 8 CONECT 47 8 CONECT 48 8 CONECT 49 9 CONECT 50 9 CONECT 51 9 CONECT 52 10 CONECT 53 11 CONECT 54 11 CONECT 55 12 CONECT 56 13 CONECT 57 15 CONECT 58 16 CONECT 59 17 CONECT 60 20 CONECT 61 20 CONECT 62 20 CONECT 63 22 CONECT 64 24 CONECT 65 25 CONECT 66 25 CONECT 67 31 CONECT 68 31 CONECT 69 31 CONECT 70 32 CONECT 71 33 CONECT 72 34 CONECT 73 36 CONECT 74 38 CONECT 75 38 CONECT 76 38 CONECT 77 39 MASTER 0 0 0 0 0 0 0 0 77 0 158 0 END SMILES for NP0021259 (7-deoxypactamycin)[H]OC1=C([H])C([H])=C([H])C(=C1C(=O)OC([H])([H])[C@@]1(O[H])[C@@]([H])(N([H])C2=C([H])C([H])=C([H])C(=C2[H])C(=O)C([H])([H])[H])[C@]([H])(N([H])[H])[C@@](N([H])C(=O)N(C([H])([H])[H])C([H])([H])[H])(C([H])([H])C([H])([H])[H])[C@]1(O[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0021259 (7-deoxypactamycin)InChI=1S/C28H38N4O7/c1-7-27(31-25(36)32(5)6)22(29)23(30-19-12-9-11-18(14-19)17(3)33)28(38,26(27,4)37)15-39-24(35)21-16(2)10-8-13-20(21)34/h8-14,22-23,30,34,37-38H,7,15,29H2,1-6H3,(H,31,36)/t22-,23-,26+,27-,28+/m0/s1 3D Structure for NP0021259 (7-deoxypactamycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C28H38N4O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 542.6330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 542.27405 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(1S,2R,3S,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-3-ethyl-1,2-dihydroxy-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(1S,2R,3S,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-3-ethyl-1,2-dihydroxy-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@]1(NC(=O)N(C)C)[C@@H](N)[C@H](NC2=CC=CC(=C2)C(C)=O)[C@](O)(COC(=O)C2=C(C)C=CC=C2O)[C@]1(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H38N4O7/c1-7-27(31-25(36)32(5)6)22(29)23(30-19-12-9-11-18(14-19)17(3)33)28(38,26(27,4)37)15-39-24(35)21-16(2)10-8-13-20(21)34/h8-14,22-23,30,34,37-38H,7,15,29H2,1-6H3,(H,31,36)/t22-,23-,26+,27-,28+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZDHIGMAZJWYGPX-YONDKBSQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA001550 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 2324983 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 3064514 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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