Showing NP-Card for Gallidermin (NP0020905)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:14:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:34:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0020905 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gallidermin | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gallidermin is found in Staphylococcus. It was first documented in 1988 (PMID: 3181159). Based on a literature review very few articles have been published on (3S,6S,9S,12S,15S)-N-[(6S,9S,10S,15aS)-6-{[(1S)-1-{[(1S)-5-amino-1-{[(1E)-1-[({[(1S,4S,7S,10S,14S,23S)-7-benzyl-3,6,9,15,21,24-hexahydroxy-4-[(C-hydroxycarbonimidoyl)methyl]-23-[(4-hydroxyphenyl)methyl]-12,19-dithia-2,5,8,16,22,25-hexaazabicyclo[12.6.5]Pentacosa-2,5,8,15,17,21,24-heptaen-10-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]prop-1-en-1-yl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-1,4-dihydroxy-9-methyl-11-oxo-3H,6H,7H,9H,10H,11H,13H,14H,15H,15aH-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-10-yl]-15-{[(2S)-2-{[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}-1-hydroxypropylidene]amino}-12-(4-aminobutyl)-9-benzyl-5,8,11,14-tetrahydroxy-6-(2-methylpropyl)-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraene-3-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0020905 (Gallidermin)Mrv1652307042107543D 291298 0 0 0 0 999 V2000 -8.6503 -3.3696 6.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1553 -4.0015 4.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4017 -3.4007 3.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0142 -4.1612 2.7355 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3020 -3.8347 1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9576 -2.7953 1.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8677 -4.6501 0.2364 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6861 -5.5223 0.5786 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4269 -4.8692 0.9638 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4025 -5.8853 1.3994 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1002 -6.9620 0.4060 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6163 -6.3982 -0.8214 N 0 0 1 0 0 0 0 0 0 0 0 0 -6.7041 -3.8285 -0.9291 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9023 -3.9869 -2.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1304 -4.9970 -2.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9120 -3.0085 -3.1438 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5419 -3.7743 -4.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6135 -2.5385 -3.5496 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4897 -1.6116 -4.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5556 -1.2538 -5.1995 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 -0.9917 -5.0827 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0671 -1.0577 -4.2341 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3606 -2.6254 -3.7994 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 -2.5321 -2.1661 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5790 -3.8137 -1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 -1.8515 -2.1116 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2162 -2.1350 -0.7738 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 -1.4598 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 -0.5213 0.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 -1.9278 1.6454 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0333 -1.6096 1.4821 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2694 -0.5745 0.1219 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8157 -0.0698 -0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0184 0.0233 0.3887 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6746 0.3737 1.7371 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9678 1.5031 2.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 2.3293 1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 1.7297 3.6518 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2782 0.5418 4.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 2.0850 4.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 3.0709 5.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 3.6607 5.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 3.4287 5.5470 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9412 4.4710 6.5844 N 0 0 1 0 0 0 0 0 0 0 0 0 0.8431 3.9161 4.5524 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4546 4.1832 5.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 5.2759 3.9642 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4790 5.3336 3.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9572 -1.0768 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1788 -0.7485 0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -2.4578 0.6161 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9561 -3.3995 -0.0420 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8000 -4.1107 -1.1205 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9955 -5.1033 -1.8786 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9032 -5.7588 -2.9092 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9964 -6.7264 -3.6877 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9262 -5.9931 -4.3326 N 0 0 1 0 0 0 0 0 0 0 0 0 5.1733 -4.3696 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1032 -4.6989 -0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1864 -5.0383 1.8990 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9968 -4.8034 3.2961 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0659 -5.6326 4.0569 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4423 -5.2445 3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1144 -5.8076 2.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3914 -5.4076 2.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0752 -4.4398 3.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3703 -3.8992 4.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0943 -4.2776 4.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8948 -3.4712 3.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8617 -2.6893 3.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 -2.9019 4.5866 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -2.9172 4.3794 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8258 -3.7191 5.4768 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0351 -3.3409 6.8796 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5621 -2.0293 7.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 -4.4239 7.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 -1.6362 4.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8431 -0.6865 4.9108 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -1.3771 2.8819 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 -2.4725 -3.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 -3.7444 -2.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4171 -1.8572 -4.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 -2.0008 -4.4789 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1757 -0.7215 -5.1734 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9424 0.0979 -5.2892 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8388 -0.9245 -5.0367 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6107 -1.6069 -6.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 -1.9790 -6.9347 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -1.8461 -6.9495 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.8778 -7.2749 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0059 -1.4490 -7.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 -2.4236 -8.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1149 -1.0524 -6.5098 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0135 -2.0251 4.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4073 -1.4357 5.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2274 -1.2405 3.2127 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9008 0.1395 3.5161 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1197 0.7624 2.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8364 0.0494 1.4286 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 2.1114 2.4407 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9588 2.7302 1.3655 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7034 3.4611 1.7906 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2773 4.7432 0.5555 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 6.2683 1.2654 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3158 7.5361 0.7143 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2411 8.4527 0.4688 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 8.7001 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 9.9054 -1.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 7.7285 -1.5079 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6610 7.5022 -0.8696 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4590 6.5523 -1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4179 5.2031 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 4.2705 -2.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9610 4.6960 -3.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 3.7833 -3.8989 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0058 6.0493 -3.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2767 6.9887 -2.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5767 8.2965 -2.8032 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 7.5865 -3.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 7.5476 -4.9884 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 6.8138 -4.1171 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8389 7.6793 -5.0112 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2751 8.1106 -4.0711 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 9.4126 -2.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7866 9.3903 -1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1260 8.2413 -1.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 7.3127 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 6.1334 -0.8515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 5.5189 -4.7034 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6048 4.4472 -4.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8703 3.8028 -5.7561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 3.9239 -3.4655 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7713 2.4977 -3.2872 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2870 2.6553 -3.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3267 2.5596 -1.8241 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 2.8845 -4.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 3.9150 -3.7072 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7923 3.9961 -2.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6694 4.9142 -2.9249 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9909 3.1220 -1.5896 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1007 2.1298 -1.9552 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3546 2.8166 -2.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2449 3.1292 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4332 3.7783 -1.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7208 4.1091 -2.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8548 3.8083 -3.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6585 3.1520 -3.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4114 3.8965 -0.4263 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8832 3.8172 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1621 4.7066 1.7236 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7638 -3.1389 6.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3108 -2.5020 5.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1834 -4.1749 6.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4158 -5.0516 4.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4776 -5.0312 2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6633 -5.4058 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4830 -6.2304 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9621 -6.2379 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 -4.2611 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6206 -4.1233 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4363 -5.3047 1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 -6.2809 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 -7.6986 0.8292 H 0 0 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91 93 1 0 0 0 0 3 94 1 0 0 0 0 94 95 2 0 0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 98100 1 0 0 0 0 100101 1 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 2 0 0 0 0 107109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 2 0 0 0 0 112113 1 0 0 0 0 113114 2 0 0 0 0 114115 1 0 0 0 0 114116 1 0 0 0 0 116117 2 0 0 0 0 109118 1 0 0 0 0 118119 1 0 0 0 0 119120 2 0 0 0 0 119121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 2 0 0 0 0 125126 1 0 0 0 0 126127 1 0 0 0 0 127128 2 0 0 0 0 121129 1 0 0 0 0 129130 1 0 0 0 0 130131 2 0 0 0 0 130132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 134136 2 0 0 0 0 132137 1 0 0 0 0 137138 1 0 0 0 0 138139 2 0 0 0 0 138140 1 0 0 0 0 140141 1 0 0 0 0 141142 1 0 0 0 0 142143 2 0 0 0 0 143144 1 0 0 0 0 144145 2 0 0 0 0 145146 1 0 0 0 0 146147 2 0 0 0 0 140148 1 0 0 0 0 148149 1 0 0 0 0 149150 2 0 0 0 0 93 21 1 0 0 0 0 149101 1 0 0 0 0 79 30 1 0 0 0 0 86 82 1 0 0 0 0 127105 1 0 0 0 0 147142 1 0 0 0 0 68 63 1 0 0 0 0 117111 1 0 0 0 0 1151 1 0 0 0 0 1152 1 0 0 0 0 1153 1 0 0 0 0 2154 1 0 0 0 0 4155 1 0 0 0 0 7156 1 6 0 0 0 8157 1 0 0 0 0 8158 1 0 0 0 0 9159 1 0 0 0 0 9160 1 0 0 0 0 10161 1 0 0 0 0 10162 1 0 0 0 0 11163 1 0 0 0 0 11164 1 0 0 0 0 12165 1 0 0 0 0 12166 1 0 0 0 0 13167 1 0 0 0 0 16168 1 1 0 0 0 17169 1 0 0 0 0 17170 1 0 0 0 0 17171 1 0 0 0 0 18172 1 0 0 0 0 21173 1 6 0 0 0 22174 1 0 0 0 0 22175 1 0 0 0 0 24176 1 1 0 0 0 25177 1 0 0 0 0 25178 1 0 0 0 0 25179 1 0 0 0 0 26180 1 6 0 0 0 27181 1 0 0 0 0 30182 1 1 0 0 0 31183 1 0 0 0 0 31184 1 0 0 0 0 33185 1 0 0 0 0 33186 1 0 0 0 0 34187 1 6 0 0 0 35188 1 0 0 0 0 38189 1 1 0 0 0 39190 1 0 0 0 0 39191 1 0 0 0 0 39192 1 0 0 0 0 40193 1 0 0 0 0 43194 1 1 0 0 0 44195 1 0 0 0 0 44196 1 0 0 0 0 45197 1 6 0 0 0 46198 1 0 0 0 0 46199 1 0 0 0 0 46200 1 0 0 0 0 47201 1 0 0 0 0 47202 1 0 0 0 0 48203 1 0 0 0 0 48204 1 0 0 0 0 48205 1 0 0 0 0 51206 1 0 0 0 0 52207 1 6 0 0 0 53208 1 0 0 0 0 53209 1 0 0 0 0 54210 1 0 0 0 0 54211 1 0 0 0 0 55212 1 0 0 0 0 55213 1 0 0 0 0 56214 1 0 0 0 0 56215 1 0 0 0 0 57216 1 0 0 0 0 57217 1 0 0 0 0 60218 1 0 0 0 0 61219 1 1 0 0 0 62220 1 0 0 0 0 62221 1 0 0 0 0 64222 1 0 0 0 0 65223 1 0 0 0 0 66224 1 0 0 0 0 67225 1 0 0 0 0 68226 1 0 0 0 0 71227 1 0 0 0 0 72228 1 6 0 0 0 73229 1 0 0 0 0 73230 1 0 0 0 0 74231 1 1 0 0 0 75232 1 0 0 0 0 75233 1 0 0 0 0 75234 1 0 0 0 0 76235 1 0 0 0 0 76236 1 0 0 0 0 76237 1 0 0 0 0 79238 1 0 0 0 0 83239 1 0 0 0 0 83240 1 0 0 0 0 84241 1 0 0 0 0 84242 1 0 0 0 0 85243 1 0 0 0 0 85244 1 0 0 0 0 86245 1 1 0 0 0 89246 1 0 0 0 0 90247 1 0 0 0 0 90248 1 0 0 0 0 93249 1 0 0 0 0 96250 1 0 0 0 0 97251 1 0 0 0 0 97252 1 0 0 0 0 100253 1 0 0 0 0 101254 1 6 0 0 0 102255 1 0 0 0 0 102256 1 0 0 0 0 104257 1 0 0 0 0 104258 1 0 0 0 0 105259 1 1 0 0 0 106260 1 0 0 0 0 109261 1 6 0 0 0 110262 1 0 0 0 0 110263 1 0 0 0 0 112264 1 0 0 0 0 113265 1 0 0 0 0 115266 1 0 0 0 0 116267 1 0 0 0 0 117268 1 0 0 0 0 118269 1 0 0 0 0 121270 1 1 0 0 0 122271 1 0 0 0 0 122272 1 0 0 0 0 124273 1 0 0 0 0 125274 1 0 0 0 0 126275 1 0 0 0 0 129276 1 0 0 0 0 132277 1 1 0 0 0 133278 1 0 0 0 0 133279 1 0 0 0 0 135280 1 0 0 0 0 135281 1 0 0 0 0 137282 1 0 0 0 0 140283 1 1 0 0 0 141284 1 0 0 0 0 141285 1 0 0 0 0 143286 1 0 0 0 0 144287 1 0 0 0 0 145288 1 0 0 0 0 146289 1 0 0 0 0 147290 1 0 0 0 0 148291 1 0 0 0 0 M END > <DATABASE_ID> NP0020905 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]2([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])([H])N([H])C(=O)C(\N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]4([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]5([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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])SC5([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C5=C([H])C([H])=C([H])C([H])=C5[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC3([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])SC([H])([H])[C@@]([H])(N([H])C1=O)C(=O)N([H])\C([H])=C([H])/SC2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C98H141N25O23S4/c1-9-52(5)78(102)97(145)107-54(7)81(129)118-71-48-149-49-72(121-86(134)63(38-51(3)4)113-87(135)64(39-56-22-13-11-14-23-56)114-85(133)62(112-93(71)141)27-18-20-34-100)95(143)122-79-55(8)150-50-73(109-77(127)44-105-96(144)74-28-21-36-123(74)98(79)146)91(139)106-53(6)80(128)111-61(26-17-19-33-99)84(132)110-60(10-2)82(130)104-43-76(126)108-69-47-148-46-68-83(131)103-35-37-147-45-70(94(142)116-66(89(137)119-68)41-58-29-31-59(124)32-30-58)120-90(138)67(42-75(101)125)117-88(136)65(115-92(69)140)40-57-24-15-12-16-25-57/h10-16,22-25,29-32,35,37,51-55,61-74,78-79,124H,9,17-21,26-28,33-34,36,38-50,99-100,102H2,1-8H3,(H2,101,125)(H,103,131)(H,104,130)(H,105,144)(H,106,139)(H,107,145)(H,108,126)(H,109,127)(H,110,132)(H,111,128)(H,112,141)(H,113,135)(H,114,133)(H,115,140)(H,116,142)(H,117,136)(H,118,129)(H,119,137)(H,120,138)(H,121,134)(H,122,143)/b37-35-,60-10+/t52-,53-,54-,55-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+,73+,74-,78-,79+/m0/s1 > <INCHI_KEY> AHMZTHYNOXWCBS-LMMPVCASSA-N > <FORMULA> C98H141N25O23S4 > <MOLECULAR_WEIGHT> 2165.6 > <EXACT_MASS> 2163.951500596 > <JCHEM_ACCEPTOR_COUNT> 26 > <JCHEM_ATOM_COUNT> 291 > <JCHEM_AVERAGE_POLARIZABILITY> 219.8472183511185 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 25 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,6S,9S,12S,15S)-N-[(9S,10S,15aS)-6-{[(1S)-1-{[(1S)-5-amino-1-{[(1E)-1-[({[(1S,4S,7S,10S,14S,17Z,23S)-7-benzyl-4-(carbamoylmethyl)-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexaazabicyclo[12.6.5]pentacos-17-en-10-yl]carbamoyl}methyl)carbamoyl]prop-1-en-1-yl]carbamoyl}pentyl]carbamoyl}ethyl]carbamoyl}-9-methyl-1,4,11-trioxo-tetradecahydropyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-10-yl]-15-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-12-(4-aminobutyl)-9-benzyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecane-3-carboxamide > <JCHEM_LOGP> -8.844963648502013 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 3 > <JCHEM_PKA> 10.608029433074934 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.333351167066796 > <JCHEM_PKA_STRONGEST_BASIC> 10.267427729350544 > <JCHEM_POLAR_SURFACE_AREA> 743.6899999999999 > <JCHEM_REFRACTIVITY> 555.5547000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 36 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (3S,6S,9S,12S,15S)-N-[(9S,10S,15aS)-6-{[(1S)-1-{[(1S)-5-amino-1-{[(1E)-1-[({[(1S,4S,7S,10S,14S,17Z,23S)-7-benzyl-4-(carbamoylmethyl)-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexaazabicyclo[12.6.5]pentacos-17-en-10-yl]carbamoyl}methyl)carbamoyl]prop-1-en-1-yl]carbamoyl}pentyl]carbamoyl}ethyl]carbamoyl}-9-methyl-1,4,11-trioxo-decahydro-2H-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-10-yl]-15-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-12-(4-aminobutyl)-9-benzyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecane-3-carboxamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0020905 (Gallidermin)RDKit 3D 291298 0 0 0 0 0 0 0 0999 V2000 -8.6503 -3.3696 6.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1553 -4.0015 4.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4017 -3.4007 3.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0142 -4.1612 2.7355 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3020 -3.8347 1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9576 -2.7953 1.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8677 -4.6501 0.2364 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6861 -5.5223 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4269 -4.8692 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4025 -5.8853 1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1002 -6.9620 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6163 -6.3982 -0.8214 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7041 -3.8285 -0.9291 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9023 -3.9869 -2.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1304 -4.9970 -2.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9120 -3.0085 -3.1438 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5419 -3.7743 -4.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6135 -2.5385 -3.5496 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4897 -1.6116 -4.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5556 -1.2538 -5.1995 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 -0.9917 -5.0827 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0671 -1.0577 -4.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3606 -2.6254 -3.7994 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 -2.5321 -2.1661 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5790 -3.8137 -1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 -1.8515 -2.1116 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2162 -2.1350 -0.7738 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 -1.4598 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 -0.5213 0.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 -1.9278 1.6454 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0333 -1.6096 1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -0.5745 0.1219 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8157 -0.0698 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 0.0233 0.3887 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6746 0.3737 1.7371 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9678 1.5031 2.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 2.3293 1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 1.7297 3.6518 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2782 0.5418 4.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 2.0850 4.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 3.0709 5.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 3.6607 5.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8443 3.4287 5.5470 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9412 4.4710 6.5844 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 3.9161 4.5524 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4546 4.1832 5.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 5.2759 3.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 5.3336 3.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9572 -1.0768 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1788 -0.7485 0.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -2.4578 0.6161 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9561 -3.3995 -0.0420 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8000 -4.1107 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9955 -5.1033 -1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9032 -5.7588 -2.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9964 -6.7264 -3.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 -5.9931 -4.3326 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1733 -4.3696 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1032 -4.6989 -0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1864 -5.0383 1.8990 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9968 -4.8034 3.2961 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0659 -5.6326 4.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4423 -5.2445 3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1144 -5.8076 2.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3914 -5.4076 2.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0752 -4.4398 3.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3703 -3.8992 4.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0943 -4.2776 4.4576 C 0 0 0 0 0 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KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -8.650 -3.370 6.029 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.155 -4.002 4.784 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.402 -3.401 3.873 0.00 0.00 C+0 HETATM 4 N UNK 0 -7.014 -4.161 2.736 0.00 0.00 N+0 HETATM 5 C UNK 0 -7.302 -3.835 1.391 0.00 0.00 C+0 HETATM 6 O UNK 0 -7.958 -2.795 1.147 0.00 0.00 O+0 HETATM 7 C UNK 0 -6.868 -4.650 0.236 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.686 -5.522 0.579 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.427 -4.869 0.964 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.402 -5.885 1.399 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.100 -6.962 0.406 0.00 0.00 C+0 HETATM 12 N UNK 0 -2.616 -6.398 -0.821 0.00 0.00 N+0 HETATM 13 N UNK 0 -6.704 -3.829 -0.929 0.00 0.00 N+0 HETATM 14 C UNK 0 -5.902 -3.987 -2.053 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.130 -4.997 -2.142 0.00 0.00 O+0 HETATM 16 C UNK 0 -5.912 -3.009 -3.144 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.542 -3.774 -4.366 0.00 0.00 C+0 HETATM 18 N UNK 0 -4.614 -2.539 -3.550 0.00 0.00 N+0 HETATM 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HETATM 230 H UNK 0 0.686 -3.743 5.329 0.00 0.00 H+0 HETATM 231 H UNK 0 3.118 -3.435 7.200 0.00 0.00 H+0 HETATM 232 H UNK 0 1.402 -2.194 8.516 0.00 0.00 H+0 HETATM 233 H UNK 0 2.314 -1.218 7.390 0.00 0.00 H+0 HETATM 234 H UNK 0 0.581 -1.750 6.954 0.00 0.00 H+0 HETATM 235 H UNK 0 1.675 -5.420 7.419 0.00 0.00 H+0 HETATM 236 H UNK 0 1.678 -4.215 8.777 0.00 0.00 H+0 HETATM 237 H UNK 0 0.234 -4.270 7.633 0.00 0.00 H+0 HETATM 238 H UNK 0 0.219 -0.793 2.934 0.00 0.00 H+0 HETATM 239 H UNK 0 3.954 -2.902 -5.125 0.00 0.00 H+0 HETATM 240 H UNK 0 4.515 -2.134 -3.646 0.00 0.00 H+0 HETATM 241 H UNK 0 4.677 -0.958 -6.139 0.00 0.00 H+0 HETATM 242 H UNK 0 4.954 -0.131 -4.601 0.00 0.00 H+0 HETATM 243 H UNK 0 2.882 0.933 -4.561 0.00 0.00 H+0 HETATM 244 H UNK 0 2.824 0.472 -6.337 0.00 0.00 H+0 HETATM 245 H UNK 0 0.961 -0.413 -4.651 0.00 0.00 H+0 HETATM 246 H UNK 0 0.139 -2.853 -7.189 0.00 0.00 H+0 HETATM 247 H UNK 0 -0.533 0.080 -6.763 0.00 0.00 H+0 HETATM 248 H UNK 0 -0.433 -0.610 -8.368 0.00 0.00 H+0 HETATM 249 H UNK 0 -4.006 -0.755 -7.035 0.00 0.00 H+0 HETATM 250 H UNK 0 -5.862 -1.654 2.342 0.00 0.00 H+0 HETATM 251 H UNK 0 -5.282 0.212 4.448 0.00 0.00 H+0 HETATM 252 H UNK 0 -6.879 0.672 3.658 0.00 0.00 H+0 HETATM 253 H UNK 0 -4.928 2.679 3.296 0.00 0.00 H+0 HETATM 254 H UNK 0 -3.719 2.014 0.580 0.00 0.00 H+0 HETATM 255 H UNK 0 -2.769 3.907 2.797 0.00 0.00 H+0 HETATM 256 H UNK 0 -1.862 2.711 1.835 0.00 0.00 H+0 HETATM 257 H UNK 0 -0.578 6.358 1.225 0.00 0.00 H+0 HETATM 258 H UNK 0 -1.910 6.216 2.380 0.00 0.00 H+0 HETATM 259 H UNK 0 -2.878 7.966 1.624 0.00 0.00 H+0 HETATM 260 H UNK 0 -0.964 9.043 1.328 0.00 0.00 H+0 HETATM 261 H UNK 0 -0.195 6.740 -1.527 0.00 0.00 H+0 HETATM 262 H UNK 0 2.164 8.477 -0.872 0.00 0.00 H+0 HETATM 263 H UNK 0 1.554 7.199 0.180 0.00 0.00 H+0 HETATM 264 H UNK 0 1.794 4.803 -0.609 0.00 0.00 H+0 HETATM 265 H UNK 0 3.110 3.214 -1.933 0.00 0.00 H+0 HETATM 266 H UNK 0 4.644 2.810 -3.654 0.00 0.00 H+0 HETATM 267 H UNK 0 4.655 6.374 -4.223 0.00 0.00 H+0 HETATM 268 H UNK 0 3.362 8.035 -2.949 0.00 0.00 H+0 HETATM 269 H UNK 0 1.001 9.255 -2.782 0.00 0.00 H+0 HETATM 270 H UNK 0 -1.375 6.665 -3.138 0.00 0.00 H+0 HETATM 271 H UNK 0 -2.159 7.012 -5.860 0.00 0.00 H+0 HETATM 272 H UNK 0 -1.308 8.525 -5.461 0.00 0.00 H+0 HETATM 273 H UNK 0 -2.399 10.249 -3.038 0.00 0.00 H+0 HETATM 274 H UNK 0 -4.142 10.382 -1.401 0.00 0.00 H+0 HETATM 275 H UNK 0 -5.213 8.083 -0.922 0.00 0.00 H+0 HETATM 276 H UNK 0 0.198 5.377 -5.200 0.00 0.00 H+0 HETATM 277 H UNK 0 -2.055 4.449 -2.563 0.00 0.00 H+0 HETATM 278 H UNK 0 -2.143 1.996 -2.406 0.00 0.00 H+0 HETATM 279 H UNK 0 -1.904 1.922 -4.211 0.00 0.00 H+0 HETATM 280 H UNK 0 1.113 1.907 -1.639 0.00 0.00 H+0 HETATM 281 H UNK 0 0.010 3.147 -1.030 0.00 0.00 H+0 HETATM 282 H UNK 0 -4.019 3.836 -4.746 0.00 0.00 H+0 HETATM 283 H UNK 0 -4.136 2.520 -1.295 0.00 0.00 H+0 HETATM 284 H UNK 0 -5.707 1.497 -2.788 0.00 0.00 H+0 HETATM 285 H UNK 0 -6.274 1.462 -1.100 0.00 0.00 H+0 HETATM 286 H UNK 0 -8.035 2.877 -0.225 0.00 0.00 H+0 HETATM 287 H UNK 0 -10.101 4.013 -0.750 0.00 0.00 H+0 HETATM 288 H UNK 0 -10.655 4.613 -3.094 0.00 0.00 H+0 HETATM 289 H UNK 0 -9.115 4.086 -4.885 0.00 0.00 H+0 HETATM 290 H UNK 0 -7.021 2.946 -4.417 0.00 0.00 H+0 HETATM 291 H UNK 0 -6.201 4.589 -0.596 0.00 0.00 H+0 CONECT 1 2 151 152 153 CONECT 2 1 3 154 CONECT 3 2 4 94 CONECT 4 3 5 155 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 13 156 CONECT 8 7 9 157 158 CONECT 9 8 10 159 160 CONECT 10 9 11 161 162 CONECT 11 10 12 163 164 CONECT 12 11 165 166 CONECT 13 7 14 167 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 168 CONECT 17 16 169 170 171 CONECT 18 16 19 172 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 93 173 CONECT 22 21 23 174 175 CONECT 23 22 24 CONECT 24 23 25 26 176 CONECT 25 24 177 178 179 CONECT 26 24 27 80 180 CONECT 27 26 28 181 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 79 182 CONECT 31 30 32 183 184 CONECT 32 31 33 CONECT 33 32 34 185 186 CONECT 34 33 35 49 187 CONECT 35 34 36 188 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 40 189 CONECT 39 38 190 191 192 CONECT 40 38 41 193 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 194 CONECT 44 43 195 196 CONECT 45 43 46 47 197 CONECT 46 45 198 199 200 CONECT 47 45 48 201 202 CONECT 48 47 203 204 205 CONECT 49 34 50 51 CONECT 50 49 CONECT 51 49 52 206 CONECT 52 51 53 58 207 CONECT 53 52 54 208 209 CONECT 54 53 55 210 211 CONECT 55 54 56 212 213 CONECT 56 55 57 214 215 CONECT 57 56 216 217 CONECT 58 52 59 60 CONECT 59 58 CONECT 60 58 61 218 CONECT 61 60 62 69 219 CONECT 62 61 63 220 221 CONECT 63 62 64 68 CONECT 64 63 65 222 CONECT 65 64 66 223 CONECT 66 65 67 224 CONECT 67 66 68 225 CONECT 68 67 63 226 CONECT 69 61 70 71 CONECT 70 69 CONECT 71 69 72 227 CONECT 72 71 73 77 228 CONECT 73 72 74 229 230 CONECT 74 73 75 76 231 CONECT 75 74 232 233 234 CONECT 76 74 235 236 237 CONECT 77 72 78 79 CONECT 78 77 CONECT 79 77 30 238 CONECT 80 26 81 82 CONECT 81 80 CONECT 82 80 83 86 CONECT 83 82 84 239 240 CONECT 84 83 85 241 242 CONECT 85 84 86 243 244 CONECT 86 85 87 82 245 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 246 CONECT 90 89 91 247 248 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 21 249 CONECT 94 3 95 96 CONECT 95 94 CONECT 96 94 97 250 CONECT 97 96 98 251 252 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 101 253 CONECT 101 100 102 149 254 CONECT 102 101 103 255 256 CONECT 103 102 104 CONECT 104 103 105 257 258 CONECT 105 104 106 127 259 CONECT 106 105 107 260 CONECT 107 106 108 109 CONECT 108 107 CONECT 109 107 110 118 261 CONECT 110 109 111 262 263 CONECT 111 110 112 117 CONECT 112 111 113 264 CONECT 113 112 114 265 CONECT 114 113 115 116 CONECT 115 114 266 CONECT 116 114 117 267 CONECT 117 116 111 268 CONECT 118 109 119 269 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 122 129 270 CONECT 122 121 123 271 272 CONECT 123 122 124 CONECT 124 123 125 273 CONECT 125 124 126 274 CONECT 126 125 127 275 CONECT 127 126 128 105 CONECT 128 127 CONECT 129 121 130 276 CONECT 130 129 131 132 CONECT 131 130 CONECT 132 130 133 137 277 CONECT 133 132 134 278 279 CONECT 134 133 135 136 CONECT 135 134 280 281 CONECT 136 134 CONECT 137 132 138 282 CONECT 138 137 139 140 CONECT 139 138 CONECT 140 138 141 148 283 CONECT 141 140 142 284 285 CONECT 142 141 143 147 CONECT 143 142 144 286 CONECT 144 143 145 287 CONECT 145 144 146 288 CONECT 146 145 147 289 CONECT 147 146 142 290 CONECT 148 140 149 291 CONECT 149 148 150 101 CONECT 150 149 CONECT 151 1 CONECT 152 1 CONECT 153 1 CONECT 154 2 CONECT 155 4 CONECT 156 7 CONECT 157 8 CONECT 158 8 CONECT 159 9 CONECT 160 9 CONECT 161 10 CONECT 162 10 CONECT 163 11 CONECT 164 11 CONECT 165 12 CONECT 166 12 CONECT 167 13 CONECT 168 16 CONECT 169 17 CONECT 170 17 CONECT 171 17 CONECT 172 18 CONECT 173 21 CONECT 174 22 CONECT 175 22 CONECT 176 24 CONECT 177 25 CONECT 178 25 CONECT 179 25 CONECT 180 26 CONECT 181 27 CONECT 182 30 CONECT 183 31 CONECT 184 31 CONECT 185 33 CONECT 186 33 CONECT 187 34 CONECT 188 35 CONECT 189 38 CONECT 190 39 CONECT 191 39 CONECT 192 39 CONECT 193 40 CONECT 194 43 CONECT 195 44 CONECT 196 44 CONECT 197 45 CONECT 198 46 CONECT 199 46 CONECT 200 46 CONECT 201 47 CONECT 202 47 CONECT 203 48 CONECT 204 48 CONECT 205 48 CONECT 206 51 CONECT 207 52 CONECT 208 53 CONECT 209 53 CONECT 210 54 CONECT 211 54 CONECT 212 55 CONECT 213 55 CONECT 214 56 CONECT 215 56 CONECT 216 57 CONECT 217 57 CONECT 218 60 CONECT 219 61 CONECT 220 62 CONECT 221 62 CONECT 222 64 CONECT 223 65 CONECT 224 66 CONECT 225 67 CONECT 226 68 CONECT 227 71 CONECT 228 72 CONECT 229 73 CONECT 230 73 CONECT 231 74 CONECT 232 75 CONECT 233 75 CONECT 234 75 CONECT 235 76 CONECT 236 76 CONECT 237 76 CONECT 238 79 CONECT 239 83 CONECT 240 83 CONECT 241 84 CONECT 242 84 CONECT 243 85 CONECT 244 85 CONECT 245 86 CONECT 246 89 CONECT 247 90 CONECT 248 90 CONECT 249 93 CONECT 250 96 CONECT 251 97 CONECT 252 97 CONECT 253 100 CONECT 254 101 CONECT 255 102 CONECT 256 102 CONECT 257 104 CONECT 258 104 CONECT 259 105 CONECT 260 106 CONECT 261 109 CONECT 262 110 CONECT 263 110 CONECT 264 112 CONECT 265 113 CONECT 266 115 CONECT 267 116 CONECT 268 117 CONECT 269 118 CONECT 270 121 CONECT 271 122 CONECT 272 122 CONECT 273 124 CONECT 274 125 CONECT 275 126 CONECT 276 129 CONECT 277 132 CONECT 278 133 CONECT 279 133 CONECT 280 135 CONECT 281 135 CONECT 282 137 CONECT 283 140 CONECT 284 141 CONECT 285 141 CONECT 286 143 CONECT 287 144 CONECT 288 145 CONECT 289 146 CONECT 290 147 CONECT 291 148 MASTER 0 0 0 0 0 0 0 0 291 0 596 0 END SMILES for NP0020905 (Gallidermin)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]2([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])([H])N([H])C(=O)C(\N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]4([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]5([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])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])SC5([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C5=C([H])C([H])=C([H])C([H])=C5[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(SC3([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])=C(\[H])C([H])([H])[H])C([H])([H])SC([H])([H])[C@@]([H])(N([H])C1=O)C(=O)N([H])\C([H])=C([H])/SC2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0020905 (Gallidermin)InChI=1S/C98H141N25O23S4/c1-9-52(5)78(102)97(145)107-54(7)81(129)118-71-48-149-49-72(121-86(134)63(38-51(3)4)113-87(135)64(39-56-22-13-11-14-23-56)114-85(133)62(112-93(71)141)27-18-20-34-100)95(143)122-79-55(8)150-50-73(109-77(127)44-105-96(144)74-28-21-36-123(74)98(79)146)91(139)106-53(6)80(128)111-61(26-17-19-33-99)84(132)110-60(10-2)82(130)104-43-76(126)108-69-47-148-46-68-83(131)103-35-37-147-45-70(94(142)116-66(89(137)119-68)41-58-29-31-59(124)32-30-58)120-90(138)67(42-75(101)125)117-88(136)65(115-92(69)140)40-57-24-15-12-16-25-57/h10-16,22-25,29-32,35,37,51-55,61-74,78-79,124H,9,17-21,26-28,33-34,36,38-50,99-100,102H2,1-8H3,(H2,101,125)(H,103,131)(H,104,130)(H,105,144)(H,106,139)(H,107,145)(H,108,126)(H,109,127)(H,110,132)(H,111,128)(H,112,141)(H,113,135)(H,114,133)(H,115,140)(H,116,142)(H,117,136)(H,118,129)(H,119,137)(H,120,138)(H,121,134)(H,122,143)/b37-35-,60-10+/t52-,53-,54-,55-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+,73+,74-,78-,79+/m0/s1 3D Structure for NP0020905 (Gallidermin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C98H141N25O23S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 2165.6000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 2163.95150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,6S,9S,12S,15S)-N-[(9S,10S,15aS)-6-{[(1S)-1-{[(1S)-5-amino-1-{[(1E)-1-[({[(1S,4S,7S,10S,14S,17Z,23S)-7-benzyl-4-(carbamoylmethyl)-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexaazabicyclo[12.6.5]pentacos-17-en-10-yl]carbamoyl}methyl)carbamoyl]prop-1-en-1-yl]carbamoyl}pentyl]carbamoyl}ethyl]carbamoyl}-9-methyl-1,4,11-trioxo-tetradecahydropyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-10-yl]-15-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-12-(4-aminobutyl)-9-benzyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecane-3-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,6S,9S,12S,15S)-N-[(9S,10S,15aS)-6-{[(1S)-1-{[(1S)-5-amino-1-{[(1E)-1-[({[(1S,4S,7S,10S,14S,17Z,23S)-7-benzyl-4-(carbamoylmethyl)-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexaazabicyclo[12.6.5]pentacos-17-en-10-yl]carbamoyl}methyl)carbamoyl]prop-1-en-1-yl]carbamoyl}pentyl]carbamoyl}ethyl]carbamoyl}-9-methyl-1,4,11-trioxo-decahydro-2H-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-10-yl]-15-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-12-(4-aminobutyl)-9-benzyl-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecane-3-carboxamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H]1[C@H](C)SC[C@@H](NC(=O)CNC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N\C(=C\C)C(=O)NCC(=O)N[C@@H]1CSC[C@H]2NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H](CS\C=C/NC2=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C98H141N25O23S4/c1-9-52(5)78(102)97(145)107-54(7)81(129)118-71-48-149-49-72(121-86(134)63(38-51(3)4)113-87(135)64(39-56-22-13-11-14-23-56)114-85(133)62(112-93(71)141)27-18-20-34-100)95(143)122-79-55(8)150-50-73(109-77(127)44-105-96(144)74-28-21-36-123(74)98(79)146)91(139)106-53(6)80(128)111-61(26-17-19-33-99)84(132)110-60(10-2)82(130)104-43-76(126)108-69-47-148-46-68-83(131)103-35-37-147-45-70(94(142)116-66(89(137)119-68)41-58-29-31-59(124)32-30-58)120-90(138)67(42-75(101)125)117-88(136)65(115-92(69)140)40-57-24-15-12-16-25-57/h10-16,22-25,29-32,35,37,51-55,61-74,78-79,124H,9,17-21,26-28,33-34,36,38-50,99-100,102H2,1-8H3,(H2,101,125)(H,103,131)(H,104,130)(H,105,144)(H,106,139)(H,107,145)(H,108,126)(H,109,127)(H,110,132)(H,111,128)(H,112,141)(H,113,135)(H,114,133)(H,115,140)(H,116,142)(H,117,136)(H,118,129)(H,119,137)(H,120,138)(H,121,134)(H,122,143)/b37-35-,60-10+/t52-,53-,54-,55-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+,73+,74-,78-,79+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AHMZTHYNOXWCBS-LMMPVCASSA-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 | NPA024678 | |||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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