Showing NP-Card for Pyloricidin B (NP0004002)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:31:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004002 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Pyloricidin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Pyloricidin B is found in Bacillus. It was first documented in 2001 (PMID: 11827035). Based on a literature review very few articles have been published on (3R)-3-{[(2R,3S,4S,5R)-5-{[(2S)-2-{[(2S)-2-amino-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,2,3,4,6-pentahydroxyhexylidene]amino}-3-phenylpropanoic acid (PMID: 12139019) (PMID: 12014449). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004002 (Pyloricidin B)Mrv1652307012117493D 81 81 0 0 0 0 999 V2000 -3.7207 3.6831 -1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 2.9790 -0.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6173 2.7882 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 1.7928 -0.1145 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2955 0.6675 -1.0722 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5124 -0.0515 -1.3211 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -0.3967 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2368 -0.0627 0.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6714 -1.1310 -0.6435 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6889 -1.5744 -2.0204 N 0 0 1 0 0 0 0 0 0 0 0 0 -6.9054 -2.3270 0.2392 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2019 -2.9881 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 -3.3587 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -0.2240 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 -1.4460 -1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 0.1320 -0.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 -0.8145 -0.3646 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0114 -1.8227 0.7337 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1603 -1.3560 1.9982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 -0.3190 -0.5872 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4907 -1.3165 -0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 1.0163 -0.1481 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1289 1.3160 -0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 1.1723 1.2552 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5291 1.0050 2.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 0.2203 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -0.6215 2.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 0.3454 0.7438 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 0.4734 -0.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1976 -0.7564 -0.8855 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3322 -2.0063 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3047 -2.6993 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 -2.4532 0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1811 0.8391 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9776 1.8679 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1065 2.2245 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4847 1.5937 2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6845 0.5819 2.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 0.2083 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 3.8454 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 4.6835 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 3.1737 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 3.7125 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0507 3.7855 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1413 2.6062 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8638 2.0985 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2521 2.1848 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 1.4806 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1529 1.2443 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7248 -0.3421 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5969 -0.4898 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5961 -2.0526 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7269 -0.7115 -2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0099 -2.0421 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6288 -3.6306 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9483 -3.6949 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9320 -2.2627 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2939 -4.3540 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 -3.2140 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3681 -3.4401 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 1.1197 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 -1.5130 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -2.5307 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 -2.5179 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 -1.5272 2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 -0.2216 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 -2.1358 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 1.8105 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 1.5600 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 2.2063 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 0.3205 2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3759 -0.7448 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8447 1.2942 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -0.5461 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2943 -0.8179 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3394 -2.2443 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7017 2.3859 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7281 3.0298 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3844 1.8804 2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9367 0.0496 3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9401 -0.6190 2.3592 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 2 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 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 11 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 34 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 1 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 6 0 0 0 6 50 1 0 0 0 0 9 51 1 6 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 1 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 6 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 6 0 0 0 21 67 1 0 0 0 0 22 68 1 6 0 0 0 23 69 1 0 0 0 0 24 70 1 6 0 0 0 25 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 6 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 33 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 38 80 1 0 0 0 0 39 81 1 0 0 0 0 M END 3D MOL for NP0004002 (Pyloricidin B)RDKit 3D 81 81 0 0 0 0 0 0 0 0999 V2000 -3.7207 3.6831 -1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 2.9790 -0.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6173 2.7882 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 1.7928 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 0.6675 -1.0722 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5124 -0.0515 -1.3211 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -0.3967 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2368 -0.0627 0.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6714 -1.1310 -0.6435 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6889 -1.5744 -2.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9054 -2.3270 0.2392 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2019 -2.9881 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 -3.3587 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -0.2240 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 -1.4460 -1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 0.1320 -0.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 -0.8145 -0.3646 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0114 -1.8227 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 -1.3560 1.9982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 -0.3190 -0.5872 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4907 -1.3165 -0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 1.0163 -0.1481 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1289 1.3160 -0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 1.1723 1.2552 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5291 1.0050 2.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 0.2203 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -0.6215 2.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 0.3454 0.7438 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 0.4734 -0.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1976 -0.7564 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3322 -2.0063 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3047 -2.6993 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 -2.4532 0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1811 0.8391 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9776 1.8679 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1065 2.2245 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4847 1.5937 2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6845 0.5819 2.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 0.2083 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 3.8454 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 4.6835 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 3.1737 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 3.7125 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0507 3.7855 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1413 2.6062 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8638 2.0985 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2521 2.1848 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 1.4806 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1529 1.2443 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7248 -0.3421 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5969 -0.4898 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5961 -2.0526 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7269 -0.7115 -2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0099 -2.0421 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6288 -3.6306 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9483 -3.6949 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9320 -2.2627 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2939 -4.3540 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 -3.2140 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3681 -3.4401 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 1.1197 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 -1.5130 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -2.5307 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 -2.5179 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 -1.5272 2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 -0.2216 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 -2.1358 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 1.8105 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 1.5600 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 2.2063 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 0.3205 2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3759 -0.7448 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8447 1.2942 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -0.5461 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2943 -0.8179 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3394 -2.2443 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7017 2.3859 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7281 3.0298 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3844 1.8804 2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9367 0.0496 3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9401 -0.6190 2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 5 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 29 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 1 3 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 6 6 50 1 0 9 51 1 6 10 52 1 0 10 53 1 0 11 54 1 1 12 55 1 0 12 56 1 0 12 57 1 0 13 58 1 0 13 59 1 0 13 60 1 0 16 61 1 0 17 62 1 6 18 63 1 0 18 64 1 0 19 65 1 0 20 66 1 6 21 67 1 0 22 68 1 6 23 69 1 0 24 70 1 6 25 71 1 0 28 72 1 0 29 73 1 6 30 74 1 0 30 75 1 0 33 76 1 0 35 77 1 0 36 78 1 0 37 79 1 0 38 80 1 0 39 81 1 0 M END 3D SDF for NP0004002 (Pyloricidin B)Mrv1652307012117493D 81 81 0 0 0 0 999 V2000 -3.7207 3.6831 -1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 2.9790 -0.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6173 2.7882 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 1.7928 -0.1145 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2955 0.6675 -1.0722 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5124 -0.0515 -1.3211 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -0.3967 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2368 -0.0627 0.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6714 -1.1310 -0.6435 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6889 -1.5744 -2.0204 N 0 0 1 0 0 0 0 0 0 0 0 0 -6.9054 -2.3270 0.2392 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2019 -2.9881 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 -3.3587 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -0.2240 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 -1.4460 -1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 0.1320 -0.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 -0.8145 -0.3646 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0114 -1.8227 0.7337 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1603 -1.3560 1.9982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 -0.3190 -0.5872 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4907 -1.3165 -0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 1.0163 -0.1481 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1289 1.3160 -0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 1.1723 1.2552 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5291 1.0050 2.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 0.2203 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -0.6215 2.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 0.3454 0.7438 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 0.4734 -0.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1976 -0.7564 -0.8855 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3322 -2.0063 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3047 -2.6993 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 -2.4532 0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1811 0.8391 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9776 1.8679 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1065 2.2245 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4847 1.5937 2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6845 0.5819 2.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 0.2083 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 3.8454 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 4.6835 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 3.1737 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 3.7125 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0507 3.7855 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1413 2.6062 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8638 2.0985 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2521 2.1848 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 1.4806 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1529 1.2443 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7248 -0.3421 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5969 -0.4898 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5961 -2.0526 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7269 -0.7115 -2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0099 -2.0421 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6288 -3.6306 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9483 -3.6949 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9320 -2.2627 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2939 -4.3540 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 -3.2140 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3681 -3.4401 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 1.1197 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 -1.5130 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -2.5307 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 -2.5179 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 -1.5272 2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 -0.2216 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 -2.1358 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 1.8105 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 1.5600 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 2.2063 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 0.3205 2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3759 -0.7448 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8447 1.2942 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -0.5461 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2943 -0.8179 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3394 -2.2443 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7017 2.3859 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7281 3.0298 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3844 1.8804 2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9367 0.0496 3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9401 -0.6190 2.3592 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 2 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 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 11 13 1 0 0 0 0 5 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 29 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 34 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 1 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 6 0 0 0 6 50 1 0 0 0 0 9 51 1 6 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 1 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 13 60 1 0 0 0 0 16 61 1 0 0 0 0 17 62 1 6 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 6 0 0 0 21 67 1 0 0 0 0 22 68 1 6 0 0 0 23 69 1 0 0 0 0 24 70 1 6 0 0 0 25 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 6 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 33 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 37 79 1 0 0 0 0 38 80 1 0 0 0 0 39 81 1 0 0 0 0 M END > <DATABASE_ID> NP0004002 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C26H42N4O9/c1-13(2)10-17(29-25(38)20(27)14(3)4)24(37)30-18(12-31)21(34)22(35)23(36)26(39)28-16(11-19(32)33)15-8-6-5-7-9-15/h5-9,13-14,16-18,20-23,31,34-36H,10-12,27H2,1-4H3,(H,28,39)(H,29,38)(H,30,37)(H,32,33)/t16-,17+,18-,20+,21+,22+,23-/m1/s1 > <INCHI_KEY> RQPIUFLNFUDVAY-CRTOORPBSA-N > <FORMULA> C26H42N4O9 > <MOLECULAR_WEIGHT> 554.641 > <EXACT_MASS> 554.295178948 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 58.20486009705556 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R)-3-[(2R,3S,4S,5R)-5-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]-2,3,4,6-tetrahydroxyhexanamido]-3-phenylpropanoic acid > <ALOGPS_LOGP> -2.63 > <JCHEM_LOGP> -3.7964466861282684 > <ALOGPS_LOGS> -2.79 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.824237368521285 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.7694022760486017 > <JCHEM_PKA_STRONGEST_BASIC> 8.213425278340445 > <JCHEM_POLAR_SURFACE_AREA> 231.53999999999996 > <JCHEM_REFRACTIVITY> 138.97819999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 9.06e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R)-3-[(2R,3S,4S,5R)-5-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]-2,3,4,6-tetrahydroxyhexanamido]-3-phenylpropanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004002 (Pyloricidin B)RDKit 3D 81 81 0 0 0 0 0 0 0 0999 V2000 -3.7207 3.6831 -1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1462 2.9790 -0.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6173 2.7882 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 1.7928 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 0.6675 -1.0722 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5124 -0.0515 -1.3211 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -0.3967 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2368 -0.0627 0.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6714 -1.1310 -0.6435 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6889 -1.5744 -2.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9054 -2.3270 0.2392 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2019 -2.9881 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 -3.3587 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -0.2240 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 -1.4460 -1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 0.1320 -0.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 -0.8145 -0.3646 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0114 -1.8227 0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 -1.3560 1.9982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5422 -0.3190 -0.5872 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4907 -1.3165 -0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 1.0163 -0.1481 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1289 1.3160 -0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 1.1723 1.2552 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5291 1.0050 2.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 0.2203 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 -0.6215 2.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7983 0.3454 0.7438 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 0.4734 -0.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1976 -0.7564 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3322 -2.0063 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3047 -2.6993 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6028 -2.4532 0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1811 0.8391 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9776 1.8679 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1065 2.2245 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4847 1.5937 2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6845 0.5819 2.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 0.2083 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 3.8454 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 4.6835 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 3.1737 -2.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 3.7125 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0507 3.7855 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1413 2.6062 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8638 2.0985 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2521 2.1848 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 1.4806 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1529 1.2443 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7248 -0.3421 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5969 -0.4898 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5961 -2.0526 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7269 -0.7115 -2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0099 -2.0421 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6288 -3.6306 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9483 -3.6949 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9320 -2.2627 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2939 -4.3540 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 -3.2140 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3681 -3.4401 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6935 1.1197 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 -1.5130 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -2.5307 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 -2.5179 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 -1.5272 2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 -0.2216 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 -2.1358 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 1.8105 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 1.5600 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 2.2063 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 0.3205 2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3759 -0.7448 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8447 1.2942 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -0.5461 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2943 -0.8179 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3394 -2.2443 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7017 2.3859 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7281 3.0298 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3844 1.8804 2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9367 0.0496 3.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9401 -0.6190 2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 5 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 29 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 1 3 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 6 6 50 1 0 9 51 1 6 10 52 1 0 10 53 1 0 11 54 1 1 12 55 1 0 12 56 1 0 12 57 1 0 13 58 1 0 13 59 1 0 13 60 1 0 16 61 1 0 17 62 1 6 18 63 1 0 18 64 1 0 19 65 1 0 20 66 1 6 21 67 1 0 22 68 1 6 23 69 1 0 24 70 1 6 25 71 1 0 28 72 1 0 29 73 1 6 30 74 1 0 30 75 1 0 33 76 1 0 35 77 1 0 36 78 1 0 37 79 1 0 38 80 1 0 39 81 1 0 M END PDB for NP0004002 (Pyloricidin B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -3.721 3.683 -1.702 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.146 2.979 -0.409 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.617 2.788 -0.511 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.329 1.793 -0.115 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.296 0.668 -1.072 0.00 0.00 C+0 HETATM 6 N UNK 0 -4.512 -0.052 -1.321 0.00 0.00 N+0 HETATM 7 C UNK 0 -5.456 -0.397 -0.320 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.237 -0.063 0.863 0.00 0.00 O+0 HETATM 9 C UNK 0 -6.671 -1.131 -0.644 0.00 0.00 C+0 HETATM 10 N UNK 0 -6.689 -1.574 -2.020 0.00 0.00 N+0 HETATM 11 C UNK 0 -6.905 -2.327 0.239 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.202 -2.988 -0.207 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.822 -3.359 0.188 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.137 -0.224 -0.920 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.337 -1.446 -1.248 0.00 0.00 O+0 HETATM 16 N UNK 0 -0.873 0.132 -0.462 0.00 0.00 N+0 HETATM 17 C UNK 0 0.188 -0.815 -0.365 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.011 -1.823 0.734 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.160 -1.356 1.998 0.00 0.00 O+0 HETATM 20 C UNK 0 1.542 -0.319 -0.587 0.00 0.00 C+0 HETATM 21 O UNK 0 2.491 -1.317 -0.382 0.00 0.00 O+0 HETATM 22 C UNK 0 1.971 1.016 -0.148 0.00 0.00 C+0 HETATM 23 O UNK 0 3.129 1.316 -0.953 0.00 0.00 O+0 HETATM 24 C UNK 0 2.492 1.172 1.255 0.00 0.00 C+0 HETATM 25 O UNK 0 1.529 1.005 2.230 0.00 0.00 O+0 HETATM 26 C UNK 0 3.668 0.220 1.476 0.00 0.00 C+0 HETATM 27 O UNK 0 3.443 -0.622 2.365 0.00 0.00 O+0 HETATM 28 N UNK 0 4.798 0.345 0.744 0.00 0.00 N+0 HETATM 29 C UNK 0 5.958 0.473 -0.007 0.00 0.00 C+0 HETATM 30 C UNK 0 6.198 -0.756 -0.886 0.00 0.00 C+0 HETATM 31 C UNK 0 6.332 -2.006 -0.154 0.00 0.00 C+0 HETATM 32 O UNK 0 5.305 -2.699 0.153 0.00 0.00 O+0 HETATM 33 O UNK 0 7.603 -2.453 0.219 0.00 0.00 O+0 HETATM 34 C UNK 0 7.181 0.839 0.781 0.00 0.00 C+0 HETATM 35 C UNK 0 7.978 1.868 0.291 0.00 0.00 C+0 HETATM 36 C UNK 0 9.107 2.224 0.981 0.00 0.00 C+0 HETATM 37 C UNK 0 9.485 1.594 2.157 0.00 0.00 C+0 HETATM 38 C UNK 0 8.684 0.582 2.623 0.00 0.00 C+0 HETATM 39 C UNK 0 7.538 0.208 1.934 0.00 0.00 C+0 HETATM 40 H UNK 0 -2.647 3.845 -1.769 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.196 4.684 -1.656 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.146 3.174 -2.587 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.971 3.712 0.441 0.00 0.00 H+0 HETATM 44 H UNK 0 -6.051 3.785 -0.901 0.00 0.00 H+0 HETATM 45 H UNK 0 -6.141 2.606 0.445 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.864 2.099 -1.329 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.252 2.185 -0.023 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.546 1.481 0.938 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.153 1.244 -2.097 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.725 -0.342 -2.309 0.00 0.00 H+0 HETATM 51 H UNK 0 -7.597 -0.490 -0.515 0.00 0.00 H+0 HETATM 52 H UNK 0 -7.596 -2.053 -2.173 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.727 -0.712 -2.620 0.00 0.00 H+0 HETATM 54 H UNK 0 -7.010 -2.042 1.324 0.00 0.00 H+0 HETATM 55 H UNK 0 -8.629 -3.631 0.594 0.00 0.00 H+0 HETATM 56 H UNK 0 -7.948 -3.695 -1.028 0.00 0.00 H+0 HETATM 57 H UNK 0 -8.932 -2.263 -0.597 0.00 0.00 H+0 HETATM 58 H UNK 0 -6.294 -4.354 0.390 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.056 -3.214 0.985 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.368 -3.440 -0.819 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.694 1.120 -0.187 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.052 -1.513 -1.300 0.00 0.00 H+0 HETATM 63 H UNK 0 0.866 -2.531 0.734 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.875 -2.518 0.467 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.053 -1.527 2.383 0.00 0.00 H+0 HETATM 66 H UNK 0 1.622 -0.222 -1.774 0.00 0.00 H+0 HETATM 67 H UNK 0 2.172 -2.136 -0.827 0.00 0.00 H+0 HETATM 68 H UNK 0 1.273 1.811 -0.343 0.00 0.00 H+0 HETATM 69 H UNK 0 2.803 1.560 -1.873 0.00 0.00 H+0 HETATM 70 H UNK 0 2.876 2.206 1.337 0.00 0.00 H+0 HETATM 71 H UNK 0 1.829 0.321 2.880 0.00 0.00 H+0 HETATM 72 H UNK 0 5.376 -0.745 1.346 0.00 0.00 H+0 HETATM 73 H UNK 0 5.845 1.294 -0.805 0.00 0.00 H+0 HETATM 74 H UNK 0 7.037 -0.546 -1.582 0.00 0.00 H+0 HETATM 75 H UNK 0 5.294 -0.818 -1.538 0.00 0.00 H+0 HETATM 76 H UNK 0 8.339 -2.244 -0.458 0.00 0.00 H+0 HETATM 77 H UNK 0 7.702 2.386 -0.647 0.00 0.00 H+0 HETATM 78 H UNK 0 9.728 3.030 0.602 0.00 0.00 H+0 HETATM 79 H UNK 0 10.384 1.880 2.710 0.00 0.00 H+0 HETATM 80 H UNK 0 8.937 0.050 3.555 0.00 0.00 H+0 HETATM 81 H UNK 0 6.940 -0.619 2.359 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 1 3 4 43 CONECT 3 2 44 45 46 CONECT 4 2 5 47 48 CONECT 5 4 6 14 49 CONECT 6 5 7 50 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 51 CONECT 10 9 52 53 CONECT 11 9 12 13 54 CONECT 12 11 55 56 57 CONECT 13 11 58 59 60 CONECT 14 5 15 16 CONECT 15 14 CONECT 16 14 17 61 CONECT 17 16 18 20 62 CONECT 18 17 19 63 64 CONECT 19 18 65 CONECT 20 17 21 22 66 CONECT 21 20 67 CONECT 22 20 23 24 68 CONECT 23 22 69 CONECT 24 22 25 26 70 CONECT 25 24 71 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 29 72 CONECT 29 28 30 34 73 CONECT 30 29 31 74 75 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 76 CONECT 34 29 35 39 CONECT 35 34 36 77 CONECT 36 35 37 78 CONECT 37 36 38 79 CONECT 38 37 39 80 CONECT 39 38 34 81 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 2 CONECT 44 3 CONECT 45 3 CONECT 46 3 CONECT 47 4 CONECT 48 4 CONECT 49 5 CONECT 50 6 CONECT 51 9 CONECT 52 10 CONECT 53 10 CONECT 54 11 CONECT 55 12 CONECT 56 12 CONECT 57 12 CONECT 58 13 CONECT 59 13 CONECT 60 13 CONECT 61 16 CONECT 62 17 CONECT 63 18 CONECT 64 18 CONECT 65 19 CONECT 66 20 CONECT 67 21 CONECT 68 22 CONECT 69 23 CONECT 70 24 CONECT 71 25 CONECT 72 28 CONECT 73 29 CONECT 74 30 CONECT 75 30 CONECT 76 33 CONECT 77 35 CONECT 78 36 CONECT 79 37 CONECT 80 38 CONECT 81 39 MASTER 0 0 0 0 0 0 0 0 81 0 162 0 END SMILES for NP0004002 (Pyloricidin B)[H]OC(=O)C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0004002 (Pyloricidin B)InChI=1S/C26H42N4O9/c1-13(2)10-17(29-25(38)20(27)14(3)4)24(37)30-18(12-31)21(34)22(35)23(36)26(39)28-16(11-19(32)33)15-8-6-5-7-9-15/h5-9,13-14,16-18,20-23,31,34-36H,10-12,27H2,1-4H3,(H,28,39)(H,29,38)(H,30,37)(H,32,33)/t16-,17+,18-,20+,21+,22+,23-/m1/s1 3D Structure for NP0004002 (Pyloricidin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C26H42N4O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 554.6410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 554.29518 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R)-3-[(2R,3S,4S,5R)-5-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]-2,3,4,6-tetrahydroxyhexanamido]-3-phenylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R)-3-[(2R,3S,4S,5R)-5-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]-2,3,4,6-tetrahydroxyhexanamido]-3-phenylpropanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C(=O)N[C@H](CC(O)=O)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H42N4O9/c1-13(2)10-17(29-25(38)20(27)14(3)4)24(37)30-18(12-31)21(34)22(35)23(36)26(39)28-16(11-19(32)33)15-8-6-5-7-9-15/h5-9,13-14,16-18,20-23,31,34-36H,10-12,27H2,1-4H3,(H,28,39)(H,29,38)(H,30,37)(H,32,33)/t16-,17+,18-,20+,21+,22+,23-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RQPIUFLNFUDVAY-CRTOORPBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Species Where Detected |
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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 | NPA014490 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78437998 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587123 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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