Showing NP-Card for RP-66453 (NP0023780)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:49:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:42:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023780 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | RP-66453 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | RP-66453 is found in Streptomyces sp. and Streptomyces sp. A 9738. It was first documented in 1998 (PMID: 9666181). Based on a literature review very few articles have been published on RP-66453 (PMID: 31800136) (PMID: 14502745). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023780 (RP-66453)Mrv1652307042108203D 81 85 0 0 0 0 999 V2000 -5.5778 -2.4797 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 -1.8915 0.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7346 -0.8950 0.8787 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0096 -1.4778 2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -0.1301 -0.0058 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5603 0.5244 -0.9797 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 1.7775 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 2.0968 -0.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5504 2.9006 -2.1674 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6743 3.1572 -3.0827 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.2612 4.0892 -1.3300 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0335 4.0678 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 5.3287 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 5.4814 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 4.4337 1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 4.6587 2.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 3.1995 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 3.0423 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 2.1313 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 0.8602 1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 -0.0836 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 0.1492 1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 1.3949 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 2.3916 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 3.6206 0.5174 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 1.7486 0.7534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 0.5441 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 0.5030 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 -0.7550 -2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 -1.7588 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -1.6746 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4094 -0.4093 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -3.1937 -1.9280 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7802 -3.7434 -0.9209 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9104 -5.2110 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -5.8994 -1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 -5.7877 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -3.3305 -1.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 -2.9971 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 -4.0217 0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 -1.7550 0.2519 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9182 -1.5831 1.7816 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6898 -1.8171 -0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 -1.0578 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 -1.1500 -1.9036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 -1.7832 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5686 -2.5566 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 -3.4480 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1720 -1.4516 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 -2.7383 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 -0.1084 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 -2.1893 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 -0.6414 2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7368 -1.9135 2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3087 0.5883 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 -0.2567 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 2.6299 -2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 2.3030 -3.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 3.0018 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 5.0425 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1725 4.2593 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 6.1634 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 6.4699 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 5.5435 2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 2.0443 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 0.7013 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 -0.5589 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 4.4417 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 1.2483 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 -0.5878 -3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 -2.3095 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8823 -0.4780 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6765 -3.8847 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 -3.2893 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 -3.5145 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4546 -6.3647 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -3.3189 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 -0.8952 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 -1.9079 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -2.3363 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 -2.9033 -0.0492 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 12 13 2 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 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 34 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 5 1 0 0 0 0 18 12 1 0 0 0 0 24 19 1 0 0 0 0 32 27 1 0 0 0 0 42 21 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 2 49 1 0 0 0 0 2 50 1 0 0 0 0 3 51 1 1 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 5 55 1 1 0 0 0 6 56 1 0 0 0 0 9 57 1 6 0 0 0 10 58 1 0 0 0 0 10 59 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 0 0 0 0 16 64 1 0 0 0 0 18 65 1 0 0 0 0 20 66 1 0 0 0 0 22 67 1 0 0 0 0 25 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 1 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 41 78 1 6 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END 3D MOL for NP0023780 (RP-66453)RDKit 3D 81 85 0 0 0 0 0 0 0 0999 V2000 -5.5778 -2.4797 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 -1.8915 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 -0.8950 0.8787 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0096 -1.4778 2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -0.1301 -0.0058 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5603 0.5244 -0.9797 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 1.7775 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 2.0968 -0.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5504 2.9006 -2.1674 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6743 3.1572 -3.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 4.0892 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 4.0678 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 5.3287 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 5.4814 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 4.4337 1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 4.6587 2.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 3.1995 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 3.0423 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 2.1313 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 0.8602 1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 -0.0836 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 0.1492 1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 1.3949 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 2.3916 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 3.6206 0.5174 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 1.7486 0.7534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 0.5441 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 0.5030 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 -0.7550 -2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 -1.7588 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -1.6746 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4094 -0.4093 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -3.1937 -1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 -3.7434 -0.9209 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9104 -5.2110 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -5.8994 -1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 -5.7877 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -3.3305 -1.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 -2.9971 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 -4.0217 0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 -1.7550 0.2519 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9182 -1.5831 1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -1.8171 -0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 -1.0578 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 -1.1500 -1.9036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 -1.7832 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5686 -2.5566 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 -3.4480 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1720 -1.4516 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 -2.7383 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 -0.1084 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 -2.1893 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 -0.6414 2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7368 -1.9135 2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3087 0.5883 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 -0.2567 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 2.6299 -2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 2.3030 -3.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 3.0018 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 5.0425 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1725 4.2593 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 6.1634 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 6.4699 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 5.5435 2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 2.0443 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 0.7013 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 -0.5589 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 4.4417 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 1.2483 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 -0.5878 -3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 -2.3095 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8823 -0.4780 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6765 -3.8847 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 -3.2893 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 -3.5145 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4546 -6.3647 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -3.3189 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 -0.8952 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 -1.9079 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -2.3363 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 -2.9033 -0.0492 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 34 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 2 0 44 5 1 0 18 12 1 0 24 19 1 0 32 27 1 0 42 21 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 1 4 52 1 0 4 53 1 0 4 54 1 0 5 55 1 1 6 56 1 0 9 57 1 6 10 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 13 62 1 0 14 63 1 0 16 64 1 0 18 65 1 0 20 66 1 0 22 67 1 0 25 68 1 0 28 69 1 0 29 70 1 0 31 71 1 0 32 72 1 0 33 73 1 0 33 74 1 0 34 75 1 1 37 76 1 0 38 77 1 0 41 78 1 6 42 79 1 0 42 80 1 0 43 81 1 0 M END 3D SDF for NP0023780 (RP-66453)Mrv1652307042108203D 81 85 0 0 0 0 999 V2000 -5.5778 -2.4797 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 -1.8915 0.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7346 -0.8950 0.8787 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0096 -1.4778 2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -0.1301 -0.0058 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5603 0.5244 -0.9797 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 1.7775 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 2.0968 -0.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5504 2.9006 -2.1674 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6743 3.1572 -3.0827 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.2612 4.0892 -1.3300 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0335 4.0678 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 5.3287 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 5.4814 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 4.4337 1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 4.6587 2.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 3.1995 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 3.0423 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 2.1313 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 0.8602 1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 -0.0836 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 0.1492 1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 1.3949 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 2.3916 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 3.6206 0.5174 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 1.7486 0.7534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 0.5441 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 0.5030 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 -0.7550 -2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 -1.7588 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -1.6746 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4094 -0.4093 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -3.1937 -1.9280 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7802 -3.7434 -0.9209 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9104 -5.2110 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -5.8994 -1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 -5.7877 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -3.3305 -1.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 -2.9971 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 -4.0217 0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 -1.7550 0.2519 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9182 -1.5831 1.7816 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6898 -1.8171 -0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 -1.0578 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 -1.1500 -1.9036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 -1.7832 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5686 -2.5566 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 -3.4480 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1720 -1.4516 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 -2.7383 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 -0.1084 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 -2.1893 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 -0.6414 2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7368 -1.9135 2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3087 0.5883 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 -0.2567 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 2.6299 -2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 2.3030 -3.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 3.0018 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 5.0425 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1725 4.2593 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 6.1634 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 6.4699 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 5.5435 2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 2.0443 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 0.7013 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 -0.5589 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 4.4417 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 1.2483 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 -0.5878 -3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 -2.3095 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8823 -0.4780 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6765 -3.8847 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 -3.2893 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 -3.5145 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4546 -6.3647 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -3.3189 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 -0.8952 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 -1.9079 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -2.3363 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 -2.9033 -0.0492 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 12 13 2 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 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 34 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 5 1 0 0 0 0 18 12 1 0 0 0 0 24 19 1 0 0 0 0 32 27 1 0 0 0 0 42 21 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 2 49 1 0 0 0 0 2 50 1 0 0 0 0 3 51 1 1 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 5 55 1 1 0 0 0 6 56 1 0 0 0 0 9 57 1 6 0 0 0 10 58 1 0 0 0 0 10 59 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 0 0 0 0 16 64 1 0 0 0 0 18 65 1 0 0 0 0 20 66 1 0 0 0 0 22 67 1 0 0 0 0 25 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 31 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 1 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 41 78 1 6 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > <DATABASE_ID> NP0023780 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C3=C([H])C([H])=C(O[H])C(=C3[H])C3=C([H])C(=C([H])C(OC4=C([H])C([H])=C(C([H])=C4[H])C1([H])[H])=C3O[H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C33H36N4O8/c1-3-16(2)28-32(42)35-24-14-19-11-22(21-10-18(6-9-26(21)38)12-23(34)30(40)37-28)29(39)27(15-19)45-20-7-4-17(5-8-20)13-25(33(43)44)36-31(24)41/h4-11,15-16,23-25,28,38-39H,3,12-14,34H2,1-2H3,(H,35,42)(H,36,41)(H,37,40)(H,43,44)/t16-,23+,24+,25-,28+/m1/s1 > <INCHI_KEY> LRYMXYNLAMRRTH-UHFFFAOYSA-N > <FORMULA> C33H36N4O8 > <MOLECULAR_WEIGHT> 616.671 > <EXACT_MASS> 616.253314135 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 64.15971928005283 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (14S,17S,20S,23R)-14-amino-17-[(2R)-butan-2-yl]-9,32-dihydroxy-15,18,21-trioxo-2-oxa-16,19,22-triazapentacyclo[23.2.2.1^{3,7}.1^{5,20}.1^{8,12}]dotriaconta-1(27),3(32),4,6,8(31),9,11,25,28-nonaene-23-carboxylic acid > <ALOGPS_LOGP> -0.00 > <JCHEM_LOGP> 0.4399896153415125 > <ALOGPS_LOGS> -4.16 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.138005949179 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.158308742307296 > <JCHEM_PKA_STRONGEST_BASIC> 7.51976464409563 > <JCHEM_POLAR_SURFACE_AREA> 200.31 > <JCHEM_REFRACTIVITY> 163.06590000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.28e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (14S,17S,20S,23R)-14-amino-17-[(2R)-butan-2-yl]-9,32-dihydroxy-15,18,21-trioxo-2-oxa-16,19,22-triazapentacyclo[23.2.2.1^{3,7}.1^{5,20}.1^{8,12}]dotriaconta-1(27),3(32),4,6,8(31),9,11,25,28-nonaene-23-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023780 (RP-66453)RDKit 3D 81 85 0 0 0 0 0 0 0 0999 V2000 -5.5778 -2.4797 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5455 -1.8915 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 -0.8950 0.8787 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0096 -1.4778 2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -0.1301 -0.0058 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5603 0.5244 -0.9797 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 1.7775 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 2.0968 -0.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5504 2.9006 -2.1674 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6743 3.1572 -3.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 4.0892 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0335 4.0678 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 5.3287 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 5.4814 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 4.4337 1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 4.6587 2.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 3.1995 0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 3.0423 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 2.1313 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 0.8602 1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 -0.0836 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 0.1492 1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 1.3949 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 2.3916 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 3.6206 0.5174 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 1.7486 0.7534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7525 0.5441 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 0.5030 -1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 -0.7550 -2.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 -1.7588 -1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -1.6746 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4094 -0.4093 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8272 -3.1937 -1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 -3.7434 -0.9209 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9104 -5.2110 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -5.8994 -1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1431 -5.7877 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -3.3305 -1.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 -2.9971 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 -4.0217 0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 -1.7550 0.2519 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9182 -1.5831 1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -1.8171 -0.1434 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7243 -1.0578 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 -1.1500 -1.9036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 -1.7832 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5686 -2.5566 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 -3.4480 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1720 -1.4516 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 -2.7383 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4249 -0.1084 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 -2.1893 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 -0.6414 2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7368 -1.9135 2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3087 0.5883 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 -0.2567 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 2.6299 -2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 2.3030 -3.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 3.0018 -2.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 5.0425 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1725 4.2593 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 6.1634 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 6.4699 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 5.5435 2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 2.0443 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 0.7013 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 -0.5589 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 4.4417 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 1.2483 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 -0.5878 -3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3044 -2.3095 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8823 -0.4780 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6765 -3.8847 -1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 -3.2893 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 -3.5145 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4546 -6.3647 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 -3.3189 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 -0.8952 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 -1.9079 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -2.3363 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 -2.9033 -0.0492 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 34 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 2 0 44 5 1 0 18 12 1 0 24 19 1 0 32 27 1 0 42 21 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 1 4 52 1 0 4 53 1 0 4 54 1 0 5 55 1 1 6 56 1 0 9 57 1 6 10 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 13 62 1 0 14 63 1 0 16 64 1 0 18 65 1 0 20 66 1 0 22 67 1 0 25 68 1 0 28 69 1 0 29 70 1 0 31 71 1 0 32 72 1 0 33 73 1 0 33 74 1 0 34 75 1 1 37 76 1 0 38 77 1 0 41 78 1 6 42 79 1 0 42 80 1 0 43 81 1 0 M END PDB for NP0023780 (RP-66453)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 -5.578 -2.480 1.107 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.545 -1.892 0.133 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.735 -0.895 0.879 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.010 -1.478 2.064 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.728 -0.130 -0.006 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.560 0.524 -0.980 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.031 1.778 -1.299 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.189 2.097 -0.722 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.550 2.901 -2.167 0.00 0.00 C+0 HETATM 10 N UNK 0 -4.674 3.157 -3.083 0.00 0.00 N+0 HETATM 11 C UNK 0 -3.261 4.089 -1.330 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.034 4.068 -0.455 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.844 5.329 0.180 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.814 5.481 1.103 0.00 0.00 C+0 HETATM 15 C UNK 0 0.010 4.434 1.407 0.00 0.00 C+0 HETATM 16 O UNK 0 1.003 4.659 2.336 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.181 3.200 0.786 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.219 3.042 -0.159 0.00 0.00 C+0 HETATM 19 C UNK 0 0.748 2.131 1.309 0.00 0.00 C+0 HETATM 20 C UNK 0 0.380 0.860 1.808 0.00 0.00 C+0 HETATM 21 C UNK 0 1.373 -0.084 1.962 0.00 0.00 C+0 HETATM 22 C UNK 0 2.723 0.149 1.693 0.00 0.00 C+0 HETATM 23 C UNK 0 3.032 1.395 1.201 0.00 0.00 C+0 HETATM 24 C UNK 0 2.118 2.392 1.005 0.00 0.00 C+0 HETATM 25 O UNK 0 2.466 3.621 0.517 0.00 0.00 O+0 HETATM 26 O UNK 0 4.427 1.749 0.753 0.00 0.00 O+0 HETATM 27 C UNK 0 4.753 0.544 -0.155 0.00 0.00 C+0 HETATM 28 C UNK 0 4.316 0.503 -1.393 0.00 0.00 C+0 HETATM 29 C UNK 0 4.544 -0.755 -2.090 0.00 0.00 C+0 HETATM 30 C UNK 0 5.177 -1.759 -1.428 0.00 0.00 C+0 HETATM 31 C UNK 0 5.659 -1.675 -0.157 0.00 0.00 C+0 HETATM 32 C UNK 0 5.409 -0.409 0.509 0.00 0.00 C+0 HETATM 33 C UNK 0 4.827 -3.194 -1.928 0.00 0.00 C+0 HETATM 34 C UNK 0 3.780 -3.743 -0.921 0.00 0.00 C+0 HETATM 35 C UNK 0 3.910 -5.211 -1.051 0.00 0.00 C+0 HETATM 36 O UNK 0 2.912 -5.899 -1.302 0.00 0.00 O+0 HETATM 37 O UNK 0 5.143 -5.788 -0.890 0.00 0.00 O+0 HETATM 38 N UNK 0 2.439 -3.330 -1.089 0.00 0.00 N+0 HETATM 39 C UNK 0 1.371 -2.997 -0.288 0.00 0.00 C+0 HETATM 40 O UNK 0 0.641 -4.022 0.208 0.00 0.00 O+0 HETATM 41 C UNK 0 0.702 -1.755 0.252 0.00 0.00 C+0 HETATM 42 C UNK 0 0.918 -1.583 1.782 0.00 0.00 C+0 HETATM 43 N UNK 0 -0.690 -1.817 -0.143 0.00 0.00 N+0 HETATM 44 C UNK 0 -1.724 -1.058 -0.606 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.914 -1.150 -1.904 0.00 0.00 O+0 HETATM 46 H UNK 0 -5.690 -1.783 1.977 0.00 0.00 H+0 HETATM 47 H UNK 0 -6.569 -2.557 0.660 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.219 -3.448 1.524 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.172 -1.452 -0.691 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.982 -2.738 -0.283 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.425 -0.108 1.274 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.213 -2.189 1.810 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.534 -0.641 2.631 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.737 -1.914 2.798 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.309 0.588 0.676 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.975 -0.257 -1.666 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.654 2.630 -2.734 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.624 2.303 -3.748 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.575 3.002 -2.555 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.249 5.043 -1.950 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.173 4.259 -0.695 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.506 6.163 -0.063 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.686 6.470 1.583 0.00 0.00 H+0 HETATM 64 H UNK 0 1.136 5.543 2.749 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.304 2.044 -0.726 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.685 0.701 2.230 0.00 0.00 H+0 HETATM 67 H UNK 0 3.548 -0.559 2.089 0.00 0.00 H+0 HETATM 68 H UNK 0 2.132 4.442 0.229 0.00 0.00 H+0 HETATM 69 H UNK 0 3.823 1.248 -2.074 0.00 0.00 H+0 HETATM 70 H UNK 0 4.177 -0.588 -3.131 0.00 0.00 H+0 HETATM 71 H UNK 0 6.304 -2.309 0.513 0.00 0.00 H+0 HETATM 72 H UNK 0 5.882 -0.478 1.520 0.00 0.00 H+0 HETATM 73 H UNK 0 5.676 -3.885 -1.901 0.00 0.00 H+0 HETATM 74 H UNK 0 4.278 -3.289 -2.850 0.00 0.00 H+0 HETATM 75 H UNK 0 4.197 -3.515 0.099 0.00 0.00 H+0 HETATM 76 H UNK 0 5.455 -6.365 -0.137 0.00 0.00 H+0 HETATM 77 H UNK 0 2.201 -3.319 -2.180 0.00 0.00 H+0 HETATM 78 H UNK 0 1.215 -0.895 -0.181 0.00 0.00 H+0 HETATM 79 H UNK 0 0.072 -1.908 2.319 0.00 0.00 H+0 HETATM 80 H UNK 0 1.657 -2.336 2.016 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.972 -2.903 -0.049 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 49 50 CONECT 3 2 4 5 51 CONECT 4 3 52 53 54 CONECT 5 3 6 44 55 CONECT 6 5 7 56 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 57 CONECT 10 9 58 59 CONECT 11 9 12 60 61 CONECT 12 11 13 18 CONECT 13 12 14 62 CONECT 14 13 15 63 CONECT 15 14 16 17 CONECT 16 15 64 CONECT 17 15 18 19 CONECT 18 17 12 65 CONECT 19 17 20 24 CONECT 20 19 21 66 CONECT 21 20 22 42 CONECT 22 21 23 67 CONECT 23 22 24 26 CONECT 24 23 25 19 CONECT 25 24 68 CONECT 26 23 27 CONECT 27 26 28 32 CONECT 28 27 29 69 CONECT 29 28 30 70 CONECT 30 29 31 33 CONECT 31 30 32 71 CONECT 32 31 27 72 CONECT 33 30 34 73 74 CONECT 34 33 35 38 75 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 76 CONECT 38 34 39 77 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 43 78 CONECT 42 41 21 79 80 CONECT 43 41 44 81 CONECT 44 43 45 5 CONECT 45 44 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 2 CONECT 50 2 CONECT 51 3 CONECT 52 4 CONECT 53 4 CONECT 54 4 CONECT 55 5 CONECT 56 6 CONECT 57 9 CONECT 58 10 CONECT 59 10 CONECT 60 11 CONECT 61 11 CONECT 62 13 CONECT 63 14 CONECT 64 16 CONECT 65 18 CONECT 66 20 CONECT 67 22 CONECT 68 25 CONECT 69 28 CONECT 70 29 CONECT 71 31 CONECT 72 32 CONECT 73 33 CONECT 74 33 CONECT 75 34 CONECT 76 37 CONECT 77 38 CONECT 78 41 CONECT 79 42 CONECT 80 42 CONECT 81 43 MASTER 0 0 0 0 0 0 0 0 81 0 170 0 END SMILES for NP0023780 (RP-66453)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C3=C([H])C([H])=C(O[H])C(=C3[H])C3=C([H])C(=C([H])C(OC4=C([H])C([H])=C(C([H])=C4[H])C1([H])[H])=C3O[H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0023780 (RP-66453)InChI=1S/C33H36N4O8/c1-3-16(2)28-32(42)35-24-14-19-11-22(21-10-18(6-9-26(21)38)12-23(34)30(40)37-28)29(39)27(15-19)45-20-7-4-17(5-8-20)13-25(33(43)44)36-31(24)41/h4-11,15-16,23-25,28,38-39H,3,12-14,34H2,1-2H3,(H,35,42)(H,36,41)(H,37,40)(H,43,44)/t16-,23+,24+,25-,28+/m1/s1 3D Structure for NP0023780 (RP-66453) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C33H36N4O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 616.6710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 616.25331 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (14S,17S,20S,23R)-14-amino-17-[(2R)-butan-2-yl]-9,32-dihydroxy-15,18,21-trioxo-2-oxa-16,19,22-triazapentacyclo[23.2.2.1^{3,7}.1^{5,20}.1^{8,12}]dotriaconta-1(27),3(32),4,6,8(31),9,11,25,28-nonaene-23-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (14S,17S,20S,23R)-14-amino-17-[(2R)-butan-2-yl]-9,32-dihydroxy-15,18,21-trioxo-2-oxa-16,19,22-triazapentacyclo[23.2.2.1^{3,7}.1^{5,20}.1^{8,12}]dotriaconta-1(27),3(32),4,6,8(31),9,11,25,28-nonaene-23-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)C1NC(=O)C(N)CC2=CC(=C(O)C=C2)C2=CC3=CC(OC4=CC=C(CC(NC(=O)C(C3)NC1=O)C(O)=O)C=C4)=C2O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C33H36N4O8/c1-3-16(2)28-32(42)35-24-14-19-11-22(21-10-18(6-9-26(21)38)12-23(34)30(40)37-28)29(39)27(15-19)45-20-7-4-17(5-8-20)13-25(33(43)44)36-31(24)41/h4-11,15-16,23-25,28,38-39H,3,12-14,34H2,1-2H3,(H,35,42)(H,36,41)(H,37,40)(H,43,44) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | LRYMXYNLAMRRTH-UHFFFAOYSA-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 | NPA002944 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8092670 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 9917023 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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