Showing NP-Card for Linocin M18 (NP0022595)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:47:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:39:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022595 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Linocin M18 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Linocin M18 is found in Brevibacterium linens. It was first documented in 1994 (PMID: 7986050). Based on a literature review very few articles have been published on 4-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-4-{[1-({1-[2-({1-[2-({2-[2-({1-[(1-{[1-({3-carboxy-1-[(1-carboxy-2-methylbutyl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-2-oxoethyl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl}-C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl}-C-hydroxycarbonimidoyl)-3-methylbutyl]-C-hydroxycarbonimidoyl}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022595 (Linocin M18)Mrv1652307042108093D 289292 0 0 0 0 999 V2000 3.4727 -9.0160 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 -8.5630 -2.2886 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5768 -7.8824 -1.6342 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0315 -6.7197 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5172 -7.3121 -2.6978 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7825 -6.3289 -3.4968 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 -4.9715 -3.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0763 -4.6624 -2.5882 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -3.8480 -4.1056 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4979 -4.2760 -5.1286 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1974 -5.0486 -6.2134 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2585 -5.5613 -7.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -5.3233 -7.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 -6.3241 -8.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1238 -2.7406 -3.2739 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 -1.3760 -3.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 -1.0155 -4.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 -0.3478 -2.5093 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6489 -0.5285 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 1.0175 -2.9554 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 1.9087 -3.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 1.4136 -3.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 3.3045 -3.7162 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0280 3.4044 -5.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 3.8003 -3.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 4.8889 -3.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 5.5285 -2.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 5.2248 -3.6384 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8737 5.5011 -5.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 6.2687 -2.8734 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 5.9154 -1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 4.6854 -1.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 6.8468 -0.8374 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4267 6.1495 -0.3761 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5105 6.6037 -1.2893 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8961 7.6632 -2.1305 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6018 8.0424 -1.4474 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 9.3368 -1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 10.1257 -2.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 9.9845 -1.0023 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9180 9.3907 -0.1151 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 8.9991 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 9.2109 1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 8.4034 2.0047 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5072 9.5845 2.4609 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0847 9.2273 3.7721 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6202 7.8121 3.9546 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3676 7.6468 3.2033 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 6.8899 3.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 7.0755 2.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1464 5.9397 4.5265 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5803 5.9736 4.7936 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 5.0806 4.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9134 4.3198 3.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 5.1046 4.3447 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5060 6.4018 3.8105 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9763 6.0676 3.8497 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0840 4.5814 3.8597 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7059 4.1008 3.7137 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 2.9097 3.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 2.4250 3.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4005 2.1604 2.2543 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6089 2.8635 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9073 0.8509 1.8754 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7391 -0.2562 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9978 -0.0878 1.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2312 -1.5730 1.1986 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2846 -2.5610 2.3266 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5009 -2.2307 3.5460 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8657 -0.9942 4.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0015 -2.1767 3.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8932 -2.2068 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1889 -2.8523 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8826 -2.8650 -0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5956 -3.4977 -2.1678 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2662 -4.8115 -1.9631 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5322 -4.7756 -1.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5904 -3.9424 -1.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7127 -3.8027 -1.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5170 -3.2564 -2.9161 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -3.7530 -3.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1227 -2.8145 -4.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9396 -1.7707 -4.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 -2.7438 -5.0996 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9153 -3.5873 -5.0799 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9732 -5.0560 -5.1707 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5678 -5.5365 -6.4891 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5710 -6.9832 -6.5671 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 -7.6632 -7.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2777 -7.7386 -7.9405 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 -8.2536 -8.5972 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 -1.3163 -4.9865 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 -0.9563 -3.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -1.9269 -2.8498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5638 0.2304 -3.1053 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4171 1.4383 -3.1204 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7664 1.9265 -4.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 2.8915 -5.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 3.3618 -6.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 2.8831 -7.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6354 3.3820 -8.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 1.9434 -6.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 1.4934 -5.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2966 -0.2634 -1.7172 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 -0.7161 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 -0.6568 -2.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 -1.3613 -0.0199 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1403 -2.8758 -0.3346 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3931 -3.8543 0.7122 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7773 -3.8896 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 -5.2897 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 -1.1036 0.5583 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 -1.0127 1.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 -1.1726 2.6452 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8351 -0.7481 2.7676 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0577 -0.8166 1.9287 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2707 -0.5460 2.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5360 -0.6515 2.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 -0.2367 3.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8541 -1.6783 3.8919 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0275 -1.5744 5.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 -0.6722 5.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 -2.6092 6.0986 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8390 -1.9977 7.2703 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9724 -2.9518 8.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 -2.5155 9.6014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 -4.1299 8.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 -3.0798 6.4372 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -4.4138 6.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -5.1625 5.7247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -5.0915 6.4528 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6242 -6.5198 6.5920 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.6234 -4.5916 7.6122 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9583 -4.6702 8.9454 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1712 -3.9629 10.1422 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 -2.1811 9.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 5.6964 5.6686 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0178 4.7435 6.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 4.8203 5.2907 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4642 3.4464 4.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0336 -8.4138 -3.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8749 -8.5119 -4.7490 O 0 0 0 0 0 0 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140287 1 0 140288 1 0 143289 1 0 M END 3D SDF for NP0022595 (Linocin M18)Mrv1652307042108093D 289292 0 0 0 0 999 V2000 3.4727 -9.0160 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 -8.5630 -2.2886 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5768 -7.8824 -1.6342 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0315 -6.7197 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5172 -7.3121 -2.6978 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7825 -6.3289 -3.4968 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 -4.9715 -3.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0763 -4.6624 -2.5882 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -3.8480 -4.1056 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4979 -4.2760 -5.1286 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1974 -5.0486 -6.2134 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2585 -5.5613 -7.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -5.3233 -7.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 -6.3241 -8.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1238 -2.7406 -3.2739 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 -1.3760 -3.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 -1.0155 -4.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 -0.3478 -2.5093 C 0 0 1 0 0 0 0 0 0 0 0 0 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1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 117119 2 0 0 0 0 115120 1 0 0 0 0 120121 1 0 0 0 0 121122 2 0 0 0 0 121123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 125127 2 0 0 0 0 123128 1 0 0 0 0 128129 1 0 0 0 0 129130 2 0 0 0 0 129131 1 0 0 0 0 131132 1 0 0 0 0 131133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 135136 1 0 0 0 0 51137 1 0 0 0 0 137138 1 0 0 0 0 137139 1 0 0 0 0 139140 1 0 0 0 0 5141 1 0 0 0 0 141142 2 0 0 0 0 141143 1 0 0 0 0 37 33 1 0 0 0 0 48 44 1 0 0 0 0 59 55 1 0 0 0 0 103 97 1 0 0 0 0 1144 1 0 0 0 0 1145 1 0 0 0 0 1146 1 0 0 0 0 2147 1 0 0 0 0 2148 1 0 0 0 0 3149 1 1 0 0 0 4150 1 0 0 0 0 4151 1 0 0 0 0 4152 1 0 0 0 0 5153 1 1 0 0 0 6154 1 0 0 0 0 9155 1 6 0 0 0 10156 1 0 0 0 0 10157 1 0 0 0 0 11158 1 0 0 0 0 11159 1 0 0 0 0 14160 1 0 0 0 0 15161 1 0 0 0 0 18162 1 1 0 0 0 19163 1 0 0 0 0 19164 1 0 0 0 0 19165 1 0 0 0 0 20166 1 0 0 0 0 23167 1 1 0 0 0 24168 1 0 0 0 0 24169 1 0 0 0 0 24170 1 0 0 0 0 25171 1 0 0 0 0 28172 1 6 0 0 0 29173 1 0 0 0 0 29174 1 0 0 0 0 29175 1 0 0 0 0 30176 1 0 0 0 0 33177 1 1 0 0 0 34178 1 0 0 0 0 34179 1 0 0 0 0 35180 1 0 0 0 0 35181 1 0 0 0 0 36182 1 0 0 0 0 36183 1 0 0 0 0 40184 1 0 0 0 0 40185 1 0 0 0 0 41186 1 0 0 0 0 44187 1 6 0 0 0 45188 1 0 0 0 0 45189 1 0 0 0 0 46190 1 0 0 0 0 46191 1 0 0 0 0 47192 1 0 0 0 0 47193 1 0 0 0 0 51194 1 6 0 0 0 52195 1 0 0 0 0 55196 1 1 0 0 0 56197 1 0 0 0 0 56198 1 0 0 0 0 57199 1 0 0 0 0 57200 1 0 0 0 0 58201 1 0 0 0 0 58202 1 0 0 0 0 62203 1 1 0 0 0 63204 1 0 0 0 0 63205 1 0 0 0 0 63206 1 0 0 0 0 64207 1 0 0 0 0 67208 1 6 0 0 0 68209 1 0 0 0 0 68210 1 0 0 0 0 69211 1 1 0 0 0 70212 1 0 0 0 0 70213 1 0 0 0 0 70214 1 0 0 0 0 71215 1 0 0 0 0 71216 1 0 0 0 0 71217 1 0 0 0 0 72218 1 0 0 0 0 75219 1 6 0 0 0 76220 1 0 0 0 0 76221 1 0 0 0 0 77222 1 0 0 0 0 77223 1 0 0 0 0 80224 1 0 0 0 0 81225 1 0 0 0 0 84226 1 6 0 0 0 85227 1 0 0 0 0 85228 1 0 0 0 0 86229 1 0 0 0 0 86230 1 0 0 0 0 87231 1 0 0 0 0 87232 1 0 0 0 0 88233 1 0 0 0 0 90234 1 0 0 0 0 91235 1 0 0 0 0 91236 1 0 0 0 0 92237 1 0 0 0 0 95238 1 6 0 0 0 96239 1 0 0 0 0 96240 1 0 0 0 0 98241 1 0 0 0 0 99242 1 0 0 0 0 101243 1 0 0 0 0 102244 1 0 0 0 0 103245 1 0 0 0 0 104246 1 0 0 0 0 107247 1 1 0 0 0 108248 1 0 0 0 0 108249 1 0 0 0 0 109250 1 1 0 0 0 110251 1 0 0 0 0 110252 1 0 0 0 0 110253 1 0 0 0 0 111254 1 0 0 0 0 111255 1 0 0 0 0 111256 1 0 0 0 0 112257 1 0 0 0 0 115258 1 1 0 0 0 116259 1 0 0 0 0 116260 1 0 0 0 0 118261 1 0 0 0 0 118262 1 0 0 0 0 120263 1 0 0 0 0 123264 1 6 0 0 0 124265 1 0 0 0 0 124266 1 0 0 0 0 126267 1 0 0 0 0 126268 1 0 0 0 0 128269 1 0 0 0 0 131270 1 6 0 0 0 132271 1 0 0 0 0 132272 1 0 0 0 0 133273 1 0 0 0 0 133274 1 0 0 0 0 134275 1 0 0 0 0 134276 1 0 0 0 0 136277 1 0 0 0 0 136278 1 0 0 0 0 136279 1 0 0 0 0 137280 1 1 0 0 0 138281 1 0 0 0 0 138282 1 0 0 0 0 138283 1 0 0 0 0 139284 1 0 0 0 0 139285 1 0 0 0 0 140286 1 0 0 0 0 140287 1 0 0 0 0 140288 1 0 0 0 0 143289 1 0 0 0 0 M END > <DATABASE_ID> NP0022595 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C91H146N24O27S/c1-14-46(7)71(89(140)115-36-18-21-63(115)85(136)98-43-68(119)113-34-17-22-64(113)86(137)101-49(10)74(125)99-48(9)73(124)100-50(11)75(126)103-57(29-31-70(122)123)79(130)112-72(90(141)142)47(8)15-2)111-87(138)65-23-19-35-114(65)88(139)51(12)102-80(131)58(38-44(3)4)107-78(129)56(28-30-69(120)121)105-77(128)55(20-16-33-97-91(95)96)104-82(133)60(40-52-24-26-53(116)27-25-52)109-81(132)59(39-45(5)6)108-84(135)62(42-67(94)118)110-83(134)61(41-66(93)117)106-76(127)54(92)32-37-143-13/h24-27,44-51,54-65,71-72,116H,14-23,28-43,92H2,1-13H3,(H2,93,117)(H2,94,118)(H,98,136)(H,99,125)(H,100,124)(H,101,137)(H,102,131)(H,103,126)(H,104,133)(H,105,128)(H,106,127)(H,107,129)(H,108,135)(H,109,132)(H,110,134)(H,111,138)(H,112,130)(H,120,121)(H,122,123)(H,141,142)(H4,95,96,97)/t46-,47-,48+,49-,50+,51+,54-,55-,56-,57+,58+,59+,60+,61+,62-,63+,64-,65+,71+,72-/m0/s1 > <INCHI_KEY> GZNURBUEENTXCG-UHFFFAOYSA-N > <FORMULA> C91H146N24O27S > <MOLECULAR_WEIGHT> 2040.37 > <EXACT_MASS> 2039.050996711 > <JCHEM_ACCEPTOR_COUNT> 31 > <JCHEM_ATOM_COUNT> 289 > <JCHEM_AVERAGE_POLARIZABILITY> 210.79476362930805 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 25 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-{[(2S)-1-(2-{[(2R)-1-[(2R,3S)-2-{[(2R)-1-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]-4-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoyl]pyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}propanamido]propanamido]propanamido]-4-carboxybutanamido]-3-methylpentanoic acid > <JCHEM_LOGP> -11.556734497758331 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.559461449556355 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.0546789254749713 > <JCHEM_PKA_STRONGEST_BASIC> 11.684000108718768 > <JCHEM_POLAR_SURFACE_AREA> 803.6600000000001 > <JCHEM_REFRACTIVITY> 519.3747000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 61 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (2S,3S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-{[(2S)-1-(2-{[(2R)-1-[(2R,3S)-2-{[(2R)-1-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]-4-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoyl]pyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}propanamido]propanamido]propanamido]-4-carboxybutanamido]-3-methylpentanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022595 (Linocin M18)RDKit 3D 289292 0 0 0 0 0 0 0 0999 V2000 3.4727 -9.0160 -1.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3952 -8.5630 -2.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 -7.8824 -1.6342 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0315 -6.7197 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5172 -7.3121 -2.6978 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7825 -6.3289 -3.4968 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 -4.9715 -3.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0763 -4.6624 -2.5882 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -3.8480 -4.1056 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4979 -4.2760 -5.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1974 -5.0486 -6.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2585 -5.5613 -7.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -5.3233 -7.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 -6.3241 -8.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1238 -2.7406 -3.2739 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 -1.3760 -3.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 -1.0155 -4.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 -0.3478 -2.5093 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6489 -0.5285 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 1.0175 -2.9554 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 1.9087 -3.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 1.4136 -3.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 3.3045 -3.7162 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0280 3.4044 -5.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 3.8003 -3.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 4.8889 -3.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 5.5285 -2.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 5.2248 -3.6384 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8737 5.5011 -5.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 6.2687 -2.8734 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 5.9154 -1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 4.6854 -1.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 6.8468 -0.8374 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4267 6.1495 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5105 6.6037 -1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 7.6632 -2.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 8.0424 -1.4474 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1396 9.3368 -1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9031 10.1257 -2.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 9.9845 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 9.3907 -0.1151 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 8.9991 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 9.2109 1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 8.4034 2.0047 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5072 9.5845 2.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 9.2273 3.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6202 7.8121 3.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 7.6468 3.2033 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 6.8899 3.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 7.0755 2.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1464 5.9397 4.5265 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5803 5.9736 4.7936 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 5.0806 4.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9134 4.3198 3.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 5.1046 4.3447 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5060 6.4018 3.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9763 6.0676 3.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0840 4.5814 3.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7059 4.1008 3.7137 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 2.9097 3.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 2.4250 3.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4005 2.1604 2.2543 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6089 2.8635 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9073 0.8509 1.8754 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7391 -0.2562 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9978 -0.0878 1.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2312 -1.5730 1.1986 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2846 -2.5610 2.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5009 -2.2307 3.5460 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8657 -0.9942 4.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0015 -2.1767 3.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8932 -2.2068 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1889 -2.8523 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8826 -2.8650 -0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5956 -3.4977 -2.1678 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2662 -4.8115 -1.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5322 -4.7756 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5904 -3.9424 -1.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7127 -3.8027 -1.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5170 -3.2564 -2.9161 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 -3.7530 -3.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1227 -2.8145 -4.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9396 -1.7707 -4.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 -2.7438 -5.0996 C 0 0 2 0 0 0 0 0 0 0 0 0 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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 3.473 -9.016 -1.178 0.00 0.00 C+0 HETATM 2 C UNK 0 4.395 -8.563 -2.289 0.00 0.00 C+0 HETATM 3 C UNK 0 5.577 -7.882 -1.634 0.00 0.00 C+0 HETATM 4 C UNK 0 5.032 -6.720 -0.852 0.00 0.00 C+0 HETATM 5 C UNK 0 6.517 -7.312 -2.698 0.00 0.00 C+0 HETATM 6 N UNK 0 5.782 -6.329 -3.497 0.00 0.00 N+0 HETATM 7 C UNK 0 6.118 -4.971 -3.397 0.00 0.00 C+0 HETATM 8 O UNK 0 7.076 -4.662 -2.588 0.00 0.00 O+0 HETATM 9 C UNK 0 5.485 -3.848 -4.106 0.00 0.00 C+0 HETATM 10 C UNK 0 4.498 -4.276 -5.129 0.00 0.00 C+0 HETATM 11 C UNK 0 5.197 -5.049 -6.213 0.00 0.00 C+0 HETATM 12 C UNK 0 4.258 -5.561 -7.254 0.00 0.00 C+0 HETATM 13 O UNK 0 3.030 -5.323 -7.215 0.00 0.00 O+0 HETATM 14 O UNK 0 4.783 -6.324 -8.287 0.00 0.00 O+0 HETATM 15 N UNK 0 5.124 -2.741 -3.274 0.00 0.00 N+0 HETATM 16 C UNK 0 5.402 -1.376 -3.490 0.00 0.00 C+0 HETATM 17 O UNK 0 6.032 -1.016 -4.513 0.00 0.00 O+0 HETATM 18 C UNK 0 4.951 -0.348 -2.509 0.00 0.00 C+0 HETATM 19 C UNK 0 5.649 -0.529 -1.177 0.00 0.00 C+0 HETATM 20 N UNK 0 5.221 1.018 -2.955 0.00 0.00 N+0 HETATM 21 C UNK 0 4.183 1.909 -3.279 0.00 0.00 C+0 HETATM 22 O UNK 0 2.996 1.414 -3.167 0.00 0.00 O+0 HETATM 23 C UNK 0 4.268 3.305 -3.716 0.00 0.00 C+0 HETATM 24 C UNK 0 5.028 3.404 -5.007 0.00 0.00 C+0 HETATM 25 N UNK 0 2.907 3.800 -3.970 0.00 0.00 N+0 HETATM 26 C UNK 0 2.350 4.889 -3.271 0.00 0.00 C+0 HETATM 27 O UNK 0 2.946 5.529 -2.412 0.00 0.00 O+0 HETATM 28 C UNK 0 0.946 5.225 -3.638 0.00 0.00 C+0 HETATM 29 C UNK 0 0.874 5.501 -5.107 0.00 0.00 C+0 HETATM 30 N UNK 0 0.348 6.269 -2.873 0.00 0.00 N+0 HETATM 31 C UNK 0 -0.422 5.915 -1.748 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.529 4.685 -1.446 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.147 6.847 -0.837 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.427 6.149 -0.376 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.510 6.604 -1.289 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.896 7.663 -2.131 0.00 0.00 C+0 HETATM 37 N UNK 0 -1.602 8.042 -1.447 0.00 0.00 N+0 HETATM 38 C UNK 0 -1.140 9.337 -1.559 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.903 10.126 -2.325 0.00 0.00 O+0 HETATM 40 C UNK 0 0.020 9.985 -1.002 0.00 0.00 C+0 HETATM 41 N UNK 0 0.918 9.391 -0.115 0.00 0.00 N+0 HETATM 42 C UNK 0 0.571 8.999 1.233 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.581 9.211 1.584 0.00 0.00 O+0 HETATM 44 C UNK 0 1.635 8.403 2.005 0.00 0.00 C+0 HETATM 45 C UNK 0 2.507 9.585 2.461 0.00 0.00 C+0 HETATM 46 C UNK 0 3.085 9.227 3.772 0.00 0.00 C+0 HETATM 47 C UNK 0 2.620 7.812 3.955 0.00 0.00 C+0 HETATM 48 N UNK 0 1.368 7.647 3.203 0.00 0.00 N+0 HETATM 49 C UNK 0 0.235 6.890 3.493 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.747 7.075 2.616 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.146 5.940 4.527 0.00 0.00 C+0 HETATM 52 N UNK 0 -1.580 5.974 4.794 0.00 0.00 N+0 HETATM 53 C UNK 0 -2.466 5.081 4.092 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.913 4.320 3.283 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.887 5.105 4.345 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.506 6.402 3.811 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.976 6.068 3.850 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.084 4.581 3.860 0.00 0.00 C+0 HETATM 59 N UNK 0 -4.706 4.101 3.714 0.00 0.00 N+0 HETATM 60 C UNK 0 -4.409 2.910 3.046 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.256 2.425 3.087 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.401 2.160 2.254 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.609 2.864 0.891 0.00 0.00 C+0 HETATM 64 N UNK 0 -4.907 0.851 1.875 0.00 0.00 N+0 HETATM 65 C UNK 0 -5.739 -0.256 1.560 0.00 0.00 C+0 HETATM 66 O UNK 0 -6.998 -0.088 1.586 0.00 0.00 O+0 HETATM 67 C UNK 0 -5.231 -1.573 1.199 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.285 -2.561 2.327 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.501 -2.231 3.546 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.866 -0.994 4.277 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.002 -2.177 3.250 0.00 0.00 C+0 HETATM 72 N UNK 0 -5.893 -2.207 0.060 0.00 0.00 N+0 HETATM 73 C UNK 0 -5.189 -2.852 -0.944 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.883 -2.865 -0.734 0.00 0.00 O+0 HETATM 75 C UNK 0 -5.596 -3.498 -2.168 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.266 -4.811 -1.963 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.532 -4.776 -1.153 0.00 0.00 C+0 HETATM 78 C UNK 0 -8.590 -3.942 -1.723 0.00 0.00 C+0 HETATM 79 O UNK 0 -9.713 -3.803 -1.110 0.00 0.00 O+0 HETATM 80 O UNK 0 -8.517 -3.256 -2.916 0.00 0.00 O+0 HETATM 81 N UNK 0 -4.435 -3.753 -3.095 0.00 0.00 N+0 HETATM 82 C UNK 0 -4.123 -2.814 -4.074 0.00 0.00 C+0 HETATM 83 O UNK 0 -4.940 -1.771 -4.051 0.00 0.00 O+0 HETATM 84 C UNK 0 -3.086 -2.744 -5.100 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.915 -3.587 -5.080 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.973 -5.056 -5.171 0.00 0.00 C+0 HETATM 87 C UNK 0 -2.568 -5.537 -6.489 0.00 0.00 C+0 HETATM 88 N UNK 0 -2.571 -6.983 -6.567 0.00 0.00 N+0 HETATM 89 C UNK 0 -3.033 -7.663 -7.722 0.00 0.00 C+0 HETATM 90 N UNK 0 -4.278 -7.739 -7.941 0.00 0.00 N+0 HETATM 91 N UNK 0 -2.095 -8.254 -8.597 0.00 0.00 N+0 HETATM 92 N UNK 0 -2.510 -1.316 -4.987 0.00 0.00 N+0 HETATM 93 C UNK 0 -2.137 -0.956 -3.730 0.00 0.00 C+0 HETATM 94 O UNK 0 -2.337 -1.927 -2.850 0.00 0.00 O+0 HETATM 95 C UNK 0 -1.564 0.230 -3.105 0.00 0.00 C+0 HETATM 96 C UNK 0 -2.417 1.438 -3.120 0.00 0.00 C+0 HETATM 97 C UNK 0 -2.766 1.927 -4.476 0.00 0.00 C+0 HETATM 98 C UNK 0 -1.989 2.892 -5.130 0.00 0.00 C+0 HETATM 99 C UNK 0 -2.274 3.362 -6.389 0.00 0.00 C+0 HETATM 100 C UNK 0 -3.369 2.883 -7.069 0.00 0.00 C+0 HETATM 101 O UNK 0 -3.635 3.382 -8.352 0.00 0.00 O+0 HETATM 102 C UNK 0 -4.162 1.943 -6.482 0.00 0.00 C+0 HETATM 103 C UNK 0 -3.842 1.493 -5.210 0.00 0.00 C+0 HETATM 104 N UNK 0 -1.297 -0.263 -1.717 0.00 0.00 N+0 HETATM 105 C UNK 0 -0.029 -0.716 -1.349 0.00 0.00 C+0 HETATM 106 O UNK 0 1.002 -0.657 -2.096 0.00 0.00 O+0 HETATM 107 C UNK 0 0.251 -1.361 -0.020 0.00 0.00 C+0 HETATM 108 C UNK 0 0.140 -2.876 -0.335 0.00 0.00 C+0 HETATM 109 C UNK 0 0.393 -3.854 0.712 0.00 0.00 C+0 HETATM 110 C UNK 0 1.777 -3.890 1.304 0.00 0.00 C+0 HETATM 111 C UNK 0 0.144 -5.290 0.170 0.00 0.00 C+0 HETATM 112 N UNK 0 1.515 -1.104 0.558 0.00 0.00 N+0 HETATM 113 C UNK 0 1.596 -1.013 1.961 0.00 0.00 C+0 HETATM 114 O UNK 0 0.548 -1.173 2.645 0.00 0.00 O+0 HETATM 115 C UNK 0 2.835 -0.748 2.768 0.00 0.00 C+0 HETATM 116 C UNK 0 4.058 -0.817 1.929 0.00 0.00 C+0 HETATM 117 C UNK 0 5.271 -0.546 2.736 0.00 0.00 C+0 HETATM 118 N UNK 0 6.536 -0.652 2.136 0.00 0.00 N+0 HETATM 119 O UNK 0 5.153 -0.237 3.935 0.00 0.00 O+0 HETATM 120 N UNK 0 2.854 -1.678 3.892 0.00 0.00 N+0 HETATM 121 C UNK 0 2.027 -1.574 5.016 0.00 0.00 C+0 HETATM 122 O UNK 0 1.171 -0.672 5.206 0.00 0.00 O+0 HETATM 123 C UNK 0 2.124 -2.609 6.099 0.00 0.00 C+0 HETATM 124 C UNK 0 2.839 -1.998 7.270 0.00 0.00 C+0 HETATM 125 C UNK 0 2.972 -2.952 8.399 0.00 0.00 C+0 HETATM 126 N UNK 0 3.554 -2.515 9.601 0.00 0.00 N+0 HETATM 127 O UNK 0 2.582 -4.130 8.312 0.00 0.00 O+0 HETATM 128 N UNK 0 0.779 -3.080 6.437 0.00 0.00 N+0 HETATM 129 C UNK 0 0.425 -4.414 6.213 0.00 0.00 C+0 HETATM 130 O UNK 0 1.349 -5.162 5.725 0.00 0.00 O+0 HETATM 131 C UNK 0 -0.847 -5.091 6.453 0.00 0.00 C+0 HETATM 132 N UNK 0 -0.624 -6.520 6.592 0.00 0.00 N+0 HETATM 133 C UNK 0 -1.623 -4.592 7.612 0.00 0.00 C+0 HETATM 134 C UNK 0 -0.958 -4.670 8.945 0.00 0.00 C+0 HETATM 135 S UNK 0 -2.171 -3.963 10.142 0.00 0.00 S+0 HETATM 136 C UNK 0 -2.378 -2.181 9.780 0.00 0.00 C+0 HETATM 137 C UNK 0 0.734 5.696 5.669 0.00 0.00 C+0 HETATM 138 C UNK 0 0.018 4.744 6.680 0.00 0.00 C+0 HETATM 139 C UNK 0 1.946 4.820 5.291 0.00 0.00 C+0 HETATM 140 C UNK 0 1.464 3.446 4.794 0.00 0.00 C+0 HETATM 141 C UNK 0 7.034 -8.414 -3.491 0.00 0.00 C+0 HETATM 142 O UNK 0 6.875 -8.512 -4.749 0.00 0.00 O+0 HETATM 143 O UNK 0 7.743 -9.435 -2.872 0.00 0.00 O+0 HETATM 144 H UNK 0 2.986 -8.094 -0.757 0.00 0.00 H+0 HETATM 145 H UNK 0 2.648 -9.629 -1.596 0.00 0.00 H+0 HETATM 146 H UNK 0 3.992 -9.491 -0.338 0.00 0.00 H+0 HETATM 147 H UNK 0 3.806 -7.886 -2.925 0.00 0.00 H+0 HETATM 148 H UNK 0 4.723 -9.486 -2.859 0.00 0.00 H+0 HETATM 149 H UNK 0 6.122 -8.614 -1.049 0.00 0.00 H+0 HETATM 150 H UNK 0 4.592 -7.154 0.078 0.00 0.00 H+0 HETATM 151 H UNK 0 5.799 -5.978 -0.552 0.00 0.00 H+0 HETATM 152 H UNK 0 4.213 -6.207 -1.441 0.00 0.00 H+0 HETATM 153 H UNK 0 7.296 -6.773 -2.134 0.00 0.00 H+0 HETATM 154 H UNK 0 5.021 -6.746 -4.071 0.00 0.00 H+0 HETATM 155 H UNK 0 6.333 -3.396 -4.764 0.00 0.00 H+0 HETATM 156 H UNK 0 3.729 -4.963 -4.681 0.00 0.00 H+0 HETATM 157 H UNK 0 4.027 -3.396 -5.617 0.00 0.00 H+0 HETATM 158 H UNK 0 5.901 -4.320 -6.754 0.00 0.00 H+0 HETATM 159 H UNK 0 5.848 -5.846 -5.889 0.00 0.00 H+0 HETATM 160 H UNK 0 4.564 -7.304 -8.442 0.00 0.00 H+0 HETATM 161 H UNK 0 4.585 -2.995 -2.393 0.00 0.00 H+0 HETATM 162 H UNK 0 3.878 -0.546 -2.364 0.00 0.00 H+0 HETATM 163 H UNK 0 5.211 -1.387 -0.661 0.00 0.00 H+0 HETATM 164 H UNK 0 6.734 -0.804 -1.332 0.00 0.00 H+0 HETATM 165 H UNK 0 5.668 0.411 -0.602 0.00 0.00 H+0 HETATM 166 H UNK 0 6.209 1.316 -3.028 0.00 0.00 H+0 HETATM 167 H UNK 0 4.739 3.965 -2.964 0.00 0.00 H+0 HETATM 168 H UNK 0 4.451 3.096 -5.880 0.00 0.00 H+0 HETATM 169 H UNK 0 5.979 2.825 -4.912 0.00 0.00 H+0 HETATM 170 H UNK 0 5.310 4.477 -5.173 0.00 0.00 H+0 HETATM 171 H UNK 0 2.390 3.252 -4.725 0.00 0.00 H+0 HETATM 172 H UNK 0 0.398 4.279 -3.354 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.037 6.146 -5.265 0.00 0.00 H+0 HETATM 174 H UNK 0 0.663 4.547 -5.646 0.00 0.00 H+0 HETATM 175 H UNK 0 1.744 6.032 -5.505 0.00 0.00 H+0 HETATM 176 H UNK 0 0.457 7.254 -3.113 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.535 6.927 0.048 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.656 6.422 0.689 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.273 5.067 -0.507 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.397 6.973 -0.708 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.922 5.764 -1.924 0.00 0.00 H+0 HETATM 182 H UNK 0 -3.560 8.544 -2.181 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.578 7.258 -3.098 0.00 0.00 H+0 HETATM 184 H UNK 0 0.610 10.416 -1.918 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.371 10.983 -0.535 0.00 0.00 H+0 HETATM 186 H UNK 0 1.912 9.216 -0.457 0.00 0.00 H+0 HETATM 187 H UNK 0 2.344 7.806 1.351 0.00 0.00 H+0 HETATM 188 H UNK 0 3.237 9.884 1.701 0.00 0.00 H+0 HETATM 189 H UNK 0 1.843 10.493 2.620 0.00 0.00 H+0 HETATM 190 H UNK 0 4.216 9.278 3.668 0.00 0.00 H+0 HETATM 191 H UNK 0 2.827 9.881 4.617 0.00 0.00 H+0 HETATM 192 H UNK 0 2.558 7.630 5.007 0.00 0.00 H+0 HETATM 193 H UNK 0 3.402 7.186 3.426 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.062 4.905 3.902 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.961 6.635 5.479 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.153 5.101 5.433 0.00 0.00 H+0 HETATM 197 H UNK 0 -4.222 7.283 4.389 0.00 0.00 H+0 HETATM 198 H UNK 0 -4.156 6.584 2.771 0.00 0.00 H+0 HETATM 199 H UNK 0 -6.533 6.544 3.004 0.00 0.00 H+0 HETATM 200 H UNK 0 -6.381 6.539 4.785 0.00 0.00 H+0 HETATM 201 H UNK 0 -6.793 4.170 3.164 0.00 0.00 H+0 HETATM 202 H UNK 0 -6.383 4.307 4.915 0.00 0.00 H+0 HETATM 203 H UNK 0 -6.398 2.063 2.666 0.00 0.00 H+0 HETATM 204 H UNK 0 -6.433 3.578 0.984 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.662 3.320 0.555 0.00 0.00 H+0 HETATM 206 H UNK 0 -5.927 2.080 0.198 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.862 0.733 1.840 0.00 0.00 H+0 HETATM 208 H UNK 0 -4.160 -1.458 0.845 0.00 0.00 H+0 HETATM 209 H UNK 0 -6.355 -2.663 2.628 0.00 0.00 H+0 HETATM 210 H UNK 0 -4.949 -3.587 2.003 0.00 0.00 H+0 HETATM 211 H UNK 0 -4.609 -3.107 4.237 0.00 0.00 H+0 HETATM 212 H UNK 0 -4.945 -1.227 5.389 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.055 -0.234 4.248 0.00 0.00 H+0 HETATM 214 H UNK 0 -5.854 -0.653 3.999 0.00 0.00 H+0 HETATM 215 H UNK 0 -2.544 -1.697 4.143 0.00 0.00 H+0 HETATM 216 H UNK 0 -2.623 -3.190 3.196 0.00 0.00 H+0 HETATM 217 H UNK 0 -2.781 -1.515 2.379 0.00 0.00 H+0 HETATM 218 H UNK 0 -6.934 -2.142 0.022 0.00 0.00 H+0 HETATM 219 H UNK 0 -6.261 -2.824 -2.755 0.00 0.00 H+0 HETATM 220 H UNK 0 -6.500 -5.333 -2.936 0.00 0.00 H+0 HETATM 221 H UNK 0 -5.564 -5.533 -1.439 0.00 0.00 H+0 HETATM 222 H UNK 0 -7.935 -5.831 -1.099 0.00 0.00 H+0 HETATM 223 H UNK 0 -7.304 -4.474 -0.103 0.00 0.00 H+0 HETATM 224 H UNK 0 -8.263 -3.768 -3.760 0.00 0.00 H+0 HETATM 225 H UNK 0 -3.944 -4.613 -2.937 0.00 0.00 H+0 HETATM 226 H UNK 0 -3.589 -2.723 -6.078 0.00 0.00 H+0 HETATM 227 H UNK 0 -1.257 -3.249 -5.968 0.00 0.00 H+0 HETATM 228 H UNK 0 -1.188 -3.354 -4.233 0.00 0.00 H+0 HETATM 229 H UNK 0 -2.388 -5.626 -4.347 0.00 0.00 H+0 HETATM 230 H UNK 0 -0.885 -5.406 -5.234 0.00 0.00 H+0 HETATM 231 H UNK 0 -2.014 -5.056 -7.318 0.00 0.00 H+0 HETATM 232 H UNK 0 -3.619 -5.209 -6.472 0.00 0.00 H+0 HETATM 233 H UNK 0 -2.231 -7.525 -5.758 0.00 0.00 H+0 HETATM 234 H UNK 0 -5.059 -7.356 -7.370 0.00 0.00 H+0 HETATM 235 H UNK 0 -1.346 -8.869 -8.244 0.00 0.00 H+0 HETATM 236 H UNK 0 -2.144 -8.069 -9.617 0.00 0.00 H+0 HETATM 237 H UNK 0 -2.455 -0.813 -5.843 0.00 0.00 H+0 HETATM 238 H UNK 0 -0.560 0.389 -3.541 0.00 0.00 H+0 HETATM 239 H UNK 0 -3.321 1.373 -2.474 0.00 0.00 H+0 HETATM 240 H UNK 0 -1.815 2.276 -2.647 0.00 0.00 H+0 HETATM 241 H UNK 0 -1.139 3.281 -4.625 0.00 0.00 H+0 HETATM 242 H UNK 0 -1.635 4.124 -6.860 0.00 0.00 H+0 HETATM 243 H UNK 0 -4.431 3.028 -8.868 0.00 0.00 H+0 HETATM 244 H UNK 0 -5.033 1.548 -7.007 0.00 0.00 H+0 HETATM 245 H UNK 0 -4.503 0.762 -4.796 0.00 0.00 H+0 HETATM 246 H UNK 0 -2.087 -0.253 -1.074 0.00 0.00 H+0 HETATM 247 H UNK 0 -0.619 -1.182 0.642 0.00 0.00 H+0 HETATM 248 H UNK 0 0.793 -3.094 -1.223 0.00 0.00 H+0 HETATM 249 H UNK 0 -0.921 -2.983 -0.670 0.00 0.00 H+0 HETATM 250 H UNK 0 -0.369 -3.788 1.539 0.00 0.00 H+0 HETATM 251 H UNK 0 1.723 -3.757 2.378 0.00 0.00 H+0 HETATM 252 H UNK 0 2.208 -4.958 1.200 0.00 0.00 H+0 HETATM 253 H UNK 0 2.497 -3.294 0.747 0.00 0.00 H+0 HETATM 254 H UNK 0 0.193 -5.956 1.054 0.00 0.00 H+0 HETATM 255 H UNK 0 -0.820 -5.386 -0.304 0.00 0.00 H+0 HETATM 256 H UNK 0 0.986 -5.574 -0.488 0.00 0.00 H+0 HETATM 257 H UNK 0 2.363 -0.973 -0.016 0.00 0.00 H+0 HETATM 258 H UNK 0 2.670 0.266 3.160 0.00 0.00 H+0 HETATM 259 H UNK 0 3.943 -0.072 1.103 0.00 0.00 H+0 HETATM 260 H UNK 0 4.227 -1.823 1.471 0.00 0.00 H+0 HETATM 261 H UNK 0 7.195 -1.420 2.345 0.00 0.00 H+0 HETATM 262 H UNK 0 6.835 0.056 1.456 0.00 0.00 H+0 HETATM 263 H UNK 0 3.546 -2.475 3.838 0.00 0.00 H+0 HETATM 264 H UNK 0 2.715 -3.472 5.738 0.00 0.00 H+0 HETATM 265 H UNK 0 3.895 -1.818 6.907 0.00 0.00 H+0 HETATM 266 H UNK 0 2.426 -1.030 7.582 0.00 0.00 H+0 HETATM 267 H UNK 0 4.535 -2.802 9.814 0.00 0.00 H+0 HETATM 268 H UNK 0 2.988 -1.922 10.245 0.00 0.00 H+0 HETATM 269 H UNK 0 0.122 -2.408 6.846 0.00 0.00 H+0 HETATM 270 H UNK 0 -1.520 -4.989 5.542 0.00 0.00 H+0 HETATM 271 H UNK 0 -1.321 -7.027 7.140 0.00 0.00 H+0 HETATM 272 H UNK 0 0.366 -6.722 6.849 0.00 0.00 H+0 HETATM 273 H UNK 0 -1.951 -3.528 7.453 0.00 0.00 H+0 HETATM 274 H UNK 0 -2.605 -5.142 7.735 0.00 0.00 H+0 HETATM 275 H UNK 0 -0.062 -4.052 9.044 0.00 0.00 H+0 HETATM 276 H UNK 0 -0.790 -5.720 9.274 0.00 0.00 H+0 HETATM 277 H UNK 0 -2.641 -2.094 8.708 0.00 0.00 H+0 HETATM 278 H UNK 0 -3.155 -1.804 10.470 0.00 0.00 H+0 HETATM 279 H UNK 0 -1.397 -1.690 9.911 0.00 0.00 H+0 HETATM 280 H UNK 0 0.975 6.581 6.227 0.00 0.00 H+0 HETATM 281 H UNK 0 -0.412 5.447 7.447 0.00 0.00 H+0 HETATM 282 H UNK 0 0.811 4.205 7.207 0.00 0.00 H+0 HETATM 283 H UNK 0 -0.750 4.166 6.183 0.00 0.00 H+0 HETATM 284 H UNK 0 2.515 5.217 4.451 0.00 0.00 H+0 HETATM 285 H UNK 0 2.531 4.633 6.213 0.00 0.00 H+0 HETATM 286 H UNK 0 0.644 3.029 5.366 0.00 0.00 H+0 HETATM 287 H UNK 0 1.336 3.479 3.713 0.00 0.00 H+0 HETATM 288 H UNK 0 2.349 2.763 4.969 0.00 0.00 H+0 HETATM 289 H UNK 0 8.145 -9.292 -1.952 0.00 0.00 H+0 CONECT 1 2 144 145 146 CONECT 2 1 3 147 148 CONECT 3 2 4 5 149 CONECT 4 3 150 151 152 CONECT 5 3 6 141 153 CONECT 6 5 7 154 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 155 CONECT 10 9 11 156 157 CONECT 11 10 12 158 159 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 160 CONECT 15 9 16 161 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 20 162 CONECT 19 18 163 164 165 CONECT 20 18 21 166 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 167 CONECT 24 23 168 169 170 CONECT 25 23 26 171 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 30 172 CONECT 29 28 173 174 175 CONECT 30 28 31 176 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 37 177 CONECT 34 33 35 178 179 CONECT 35 34 36 180 181 CONECT 36 35 37 182 183 CONECT 37 36 38 33 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 184 185 CONECT 41 40 42 186 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 48 187 CONECT 45 44 46 188 189 CONECT 46 45 47 190 191 CONECT 47 46 48 192 193 CONECT 48 47 49 44 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 137 194 CONECT 52 51 53 195 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 59 196 CONECT 56 55 57 197 198 CONECT 57 56 58 199 200 CONECT 58 57 59 201 202 CONECT 59 58 60 55 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 64 203 CONECT 63 62 204 205 206 CONECT 64 62 65 207 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 72 208 CONECT 68 67 69 209 210 CONECT 69 68 70 71 211 CONECT 70 69 212 213 214 CONECT 71 69 215 216 217 CONECT 72 67 73 218 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 81 219 CONECT 76 75 77 220 221 CONECT 77 76 78 222 223 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 224 CONECT 81 75 82 225 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 92 226 CONECT 85 84 86 227 228 CONECT 86 85 87 229 230 CONECT 87 86 88 231 232 CONECT 88 87 89 233 CONECT 89 88 90 91 CONECT 90 89 234 CONECT 91 89 235 236 CONECT 92 84 93 237 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 93 96 104 238 CONECT 96 95 97 239 240 CONECT 97 96 98 103 CONECT 98 97 99 241 CONECT 99 98 100 242 CONECT 100 99 101 102 CONECT 101 100 243 CONECT 102 100 103 244 CONECT 103 102 97 245 CONECT 104 95 105 246 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 108 112 247 CONECT 108 107 109 248 249 CONECT 109 108 110 111 250 CONECT 110 109 251 252 253 CONECT 111 109 254 255 256 CONECT 112 107 113 257 CONECT 113 112 114 115 CONECT 114 113 CONECT 115 113 116 120 258 CONECT 116 115 117 259 260 CONECT 117 116 118 119 CONECT 118 117 261 262 CONECT 119 117 CONECT 120 115 121 263 CONECT 121 120 122 123 CONECT 122 121 CONECT 123 121 124 128 264 CONECT 124 123 125 265 266 CONECT 125 124 126 127 CONECT 126 125 267 268 CONECT 127 125 CONECT 128 123 129 269 CONECT 129 128 130 131 CONECT 130 129 CONECT 131 129 132 133 270 CONECT 132 131 271 272 CONECT 133 131 134 273 274 CONECT 134 133 135 275 276 CONECT 135 134 136 CONECT 136 135 277 278 279 CONECT 137 51 138 139 280 CONECT 138 137 281 282 283 CONECT 139 137 140 284 285 CONECT 140 139 286 287 288 CONECT 141 5 142 143 CONECT 142 141 CONECT 143 141 289 CONECT 144 1 CONECT 145 1 CONECT 146 1 CONECT 147 2 CONECT 148 2 CONECT 149 3 CONECT 150 4 CONECT 151 4 CONECT 152 4 CONECT 153 5 CONECT 154 6 CONECT 155 9 CONECT 156 10 CONECT 157 10 CONECT 158 11 CONECT 159 11 CONECT 160 14 CONECT 161 15 CONECT 162 18 CONECT 163 19 CONECT 164 19 CONECT 165 19 CONECT 166 20 CONECT 167 23 CONECT 168 24 CONECT 169 24 CONECT 170 24 CONECT 171 25 CONECT 172 28 CONECT 173 29 CONECT 174 29 CONECT 175 29 CONECT 176 30 CONECT 177 33 CONECT 178 34 CONECT 179 34 CONECT 180 35 CONECT 181 35 CONECT 182 36 CONECT 183 36 CONECT 184 40 CONECT 185 40 CONECT 186 41 CONECT 187 44 CONECT 188 45 CONECT 189 45 CONECT 190 46 CONECT 191 46 CONECT 192 47 CONECT 193 47 CONECT 194 51 CONECT 195 52 CONECT 196 55 CONECT 197 56 CONECT 198 56 CONECT 199 57 CONECT 200 57 CONECT 201 58 CONECT 202 58 CONECT 203 62 CONECT 204 63 CONECT 205 63 CONECT 206 63 CONECT 207 64 CONECT 208 67 CONECT 209 68 CONECT 210 68 CONECT 211 69 CONECT 212 70 CONECT 213 70 CONECT 214 70 CONECT 215 71 CONECT 216 71 CONECT 217 71 CONECT 218 72 CONECT 219 75 CONECT 220 76 CONECT 221 76 CONECT 222 77 CONECT 223 77 CONECT 224 80 CONECT 225 81 CONECT 226 84 CONECT 227 85 CONECT 228 85 CONECT 229 86 CONECT 230 86 CONECT 231 87 CONECT 232 87 CONECT 233 88 CONECT 234 90 CONECT 235 91 CONECT 236 91 CONECT 237 92 CONECT 238 95 CONECT 239 96 CONECT 240 96 CONECT 241 98 CONECT 242 99 CONECT 243 101 CONECT 244 102 CONECT 245 103 CONECT 246 104 CONECT 247 107 CONECT 248 108 CONECT 249 108 CONECT 250 109 CONECT 251 110 CONECT 252 110 CONECT 253 110 CONECT 254 111 CONECT 255 111 CONECT 256 111 CONECT 257 112 CONECT 258 115 CONECT 259 116 CONECT 260 116 CONECT 261 118 CONECT 262 118 CONECT 263 120 CONECT 264 123 CONECT 265 124 CONECT 266 124 CONECT 267 126 CONECT 268 126 CONECT 269 128 CONECT 270 131 CONECT 271 132 CONECT 272 132 CONECT 273 133 CONECT 274 133 CONECT 275 134 CONECT 276 134 CONECT 277 136 CONECT 278 136 CONECT 279 136 CONECT 280 137 CONECT 281 138 CONECT 282 138 CONECT 283 138 CONECT 284 139 CONECT 285 139 CONECT 286 140 CONECT 287 140 CONECT 288 140 CONECT 289 143 MASTER 0 0 0 0 0 0 0 0 289 0 584 0 END SMILES for NP0022595 (Linocin M18)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022595 (Linocin M18)InChI=1S/C91H146N24O27S/c1-14-46(7)71(89(140)115-36-18-21-63(115)85(136)98-43-68(119)113-34-17-22-64(113)86(137)101-49(10)74(125)99-48(9)73(124)100-50(11)75(126)103-57(29-31-70(122)123)79(130)112-72(90(141)142)47(8)15-2)111-87(138)65-23-19-35-114(65)88(139)51(12)102-80(131)58(38-44(3)4)107-78(129)56(28-30-69(120)121)105-77(128)55(20-16-33-97-91(95)96)104-82(133)60(40-52-24-26-53(116)27-25-52)109-81(132)59(39-45(5)6)108-84(135)62(42-67(94)118)110-83(134)61(41-66(93)117)106-76(127)54(92)32-37-143-13/h24-27,44-51,54-65,71-72,116H,14-23,28-43,92H2,1-13H3,(H2,93,117)(H2,94,118)(H,98,136)(H,99,125)(H,100,124)(H,101,137)(H,102,131)(H,103,126)(H,104,133)(H,105,128)(H,106,127)(H,107,129)(H,108,135)(H,109,132)(H,110,134)(H,111,138)(H,112,130)(H,120,121)(H,122,123)(H,141,142)(H4,95,96,97)/t46-,47-,48+,49-,50+,51+,54-,55-,56-,57+,58+,59+,60+,61+,62-,63+,64-,65+,71+,72-/m0/s1 3D Structure for NP0022595 (Linocin M18) | 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Synonyms |
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Chemical Formula | C91H146N24O27S | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2040.3700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2039.05100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-{[(2S)-1-(2-{[(2R)-1-[(2R,3S)-2-{[(2R)-1-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]-4-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoyl]pyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}propanamido]propanamido]propanamido]-4-carboxybutanamido]-3-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-{[(2S)-1-(2-{[(2R)-1-[(2R,3S)-2-{[(2R)-1-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]-4-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoyl]pyrrolidin-2-yl]formamido}acetyl)pyrrolidin-2-yl]formamido}propanamido]propanamido]propanamido]-4-carboxybutanamido]-3-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(O)=O)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(N)CCSC)C(C)CC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C91H146N24O27S/c1-14-46(7)71(89(140)115-36-18-21-63(115)85(136)98-43-68(119)113-34-17-22-64(113)86(137)101-49(10)74(125)99-48(9)73(124)100-50(11)75(126)103-57(29-31-70(122)123)79(130)112-72(90(141)142)47(8)15-2)111-87(138)65-23-19-35-114(65)88(139)51(12)102-80(131)58(38-44(3)4)107-78(129)56(28-30-69(120)121)105-77(128)55(20-16-33-97-91(95)96)104-82(133)60(40-52-24-26-53(116)27-25-52)109-81(132)59(39-45(5)6)108-84(135)62(42-67(94)118)110-83(134)61(41-66(93)117)106-76(127)54(92)32-37-143-13/h24-27,44-51,54-65,71-72,116H,14-23,28-43,92H2,1-13H3,(H2,93,117)(H2,94,118)(H,98,136)(H,99,125)(H,100,124)(H,101,137)(H,102,131)(H,103,126)(H,104,133)(H,105,128)(H,106,127)(H,107,129)(H,108,135)(H,109,132)(H,110,134)(H,111,138)(H,112,130)(H,120,121)(H,122,123)(H,141,142)(H4,95,96,97) | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GZNURBUEENTXCG-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 | NPA001421 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78443891 | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139583489 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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