Showing NP-Card for MS-681a (NP0023618)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:40:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:42:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023618 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | MS-681a | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S)-N-({[(1S)-1-{[(1S)-1-{[(2S)-1-({3-[(4-aminobutyl)amino]propyl}amino)-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-1-methylpropyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-2-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-2-methylbutanimidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. MS-681a is found in Myrothecium. MS-681a was first documented in 1997 (PMID: 9510904). Based on a literature review very few articles have been published on (2S)-N-({[(1S)-1-{[(1S)-1-{[(2S)-1-({3-[(4-aminobutyl)amino]propyl}amino)-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}-1-methylpropyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-2-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-2-{[(2S)-1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-2-methylbutanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023618 (MS-681a)
Mrv1652307042108193D
174177 0 0 0 0 999 V2000
-2.8267 1.1109 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2348 0.9447 0.0538 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8323 2.0026 -0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4595 3.3901 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2515 1.8586 -0.8955 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8905 0.6705 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 -0.3123 -1.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3840 0.6368 -1.2202 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7858 0.9860 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9100 -0.6616 -1.5605 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1645 -0.7830 -2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8092 0.2460 -2.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7125 -2.1067 -2.5563 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8707 -2.7688 -3.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7429 -3.0568 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0524 -1.9581 -3.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0629 -1.3593 -2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7419 -0.9713 -1.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4199 -1.2463 -2.7790 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.9146 -2.5989 -3.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4268 -0.2948 -3.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2830 -0.6776 -1.7463 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.3809 -1.2859 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7219 -2.3100 -0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3002 -0.6874 0.5431 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.3941 0.7676 0.5350 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3277 1.2420 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6952 1.3448 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.5577 1.8133 2.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0803 2.2035 3.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7164 2.1139 3.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8522 1.6416 2.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0395 -1.2599 1.8356 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.6025 -2.5212 2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3882 -3.1923 3.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3319 -3.1070 1.3545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2518 1.8585 -2.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8925 1.6460 -3.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8170 1.9835 -2.3170 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1674 1.8737 -3.5841 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3073 2.0452 -3.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0090 2.0210 -4.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9472 2.2361 -2.2780 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 2.4346 -2.2497 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8025 3.3406 -1.1380 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4585 2.8379 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9508 1.6206 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7681 1.6248 1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 0.6991 2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 0.9440 4.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 2.1645 4.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0863 3.1157 3.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 2.8655 2.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 3.5710 1.3262 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0063 1.0591 -2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4454 0.1181 -2.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1657 0.8996 -1.3708 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8422 -0.3962 -1.2001 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8517 -1.3560 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3561 -0.7624 -2.5478 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0691 -2.0611 -2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9385 -0.2152 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0699 0.9687 0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8094 -1.2416 0.2163 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8438 -0.9250 1.2105 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2001 -0.9451 0.5329 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1749 0.0495 -0.5244 N 0 0 2 0 0 0 0 0 0 0 0 0
11.4847 0.1989 -1.1410 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9662 -0.9728 -1.8939 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3423 -0.7756 -2.4463 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4884 -0.7569 -1.7293 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9507 0.0529 -0.7359 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4952 -0.2385 0.6768 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0199 0.7738 1.6706 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5087 0.8265 1.7388 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0022 -0.4924 2.1205 N 0 0 2 0 0 0 0 0 0 0 0 0
8.7520 -1.9429 2.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7886 -1.6621 3.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0454 -2.2391 3.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0243 -1.9851 4.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8016 -1.1569 5.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5498 -0.5891 5.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5632 -0.8446 4.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8708 0.1180 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3235 1.8738 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8924 1.4396 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1196 1.0640 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 -0.0340 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6647 3.3063 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 4.0446 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3803 3.8257 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8661 2.6944 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7927 1.4610 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8854 0.8665 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5569 2.0604 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3204 0.3248 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3886 -1.5314 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6429 -2.0184 -4.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0065 -3.3173 -3.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5322 -3.5398 -4.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6812 -3.6584 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8569 -2.4627 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8881 -3.7337 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2843 -2.2775 -4.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7868 -2.6442 -4.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9940 -2.7137 -2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2657 -3.3671 -2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9438 -0.8134 -4.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8909 0.6340 -3.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4777 -0.0367 -4.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8093 0.1759 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3089 -1.1282 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3957 1.2204 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7073 1.1528 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0570 1.0248 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.6092 1.8755 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7546 2.5826 4.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3423 2.4210 4.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7782 1.5763 3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4488 -0.7619 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3267 -3.3908 4.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8341 -4.1481 3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7599 -2.5482 4.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2798 2.1527 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4177 0.9006 -4.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5259 2.6660 -4.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5148 2.2707 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7419 2.8617 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2779 4.3141 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8692 3.5755 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7052 0.7450 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9762 -0.2659 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8206 0.2026 4.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 2.4548 5.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4154 4.0806 4.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9490 4.5545 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5995 1.7314 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4274 -0.8717 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 -1.5793 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 -2.2765 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 -0.7429 -3.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0729 0.0425 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0311 -2.4121 -3.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1615 -1.9939 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6277 -2.9035 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7105 -2.1918 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6381 0.1056 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9300 -0.6191 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3485 -1.9604 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7617 0.9493 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2469 0.9926 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1897 0.7158 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0003 -1.9136 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2868 -1.1194 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4933 -1.5214 -3.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3292 0.2048 -3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2529 -1.4018 -2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7545 1.1728 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0955 0.0653 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0484 -1.2262 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4539 -0.4516 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6190 0.5824 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6406 1.7967 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7788 1.5632 2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9258 1.1644 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2622 -0.9023 2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8968 -0.3779 2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8675 -2.9556 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7501 -1.8146 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2067 -2.8846 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9982 -2.4335 4.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6177 -0.9939 5.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3659 0.0594 6.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5802 -0.3936 4.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
13 11 1 1 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
19 17 1 1 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
25 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
3 37 1 6 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
44 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
58 62 1 1 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
65 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
32 27 1 0 0 0 0
54 46 1 0 0 0 0
83 78 1 0 0 0 0
53 48 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
2 87 1 0 0 0 0
2 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
5 92 1 0 0 0 0
8 93 1 6 0 0 0
9 94 1 0 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
10 97 1 0 0 0 0
14 98 1 0 0 0 0
14 99 1 0 0 0 0
14100 1 0 0 0 0
15101 1 0 0 0 0
15102 1 0 0 0 0
15103 1 0 0 0 0
16104 1 0 0 0 0
20105 1 0 0 0 0
20106 1 0 0 0 0
20107 1 0 0 0 0
21108 1 0 0 0 0
21109 1 0 0 0 0
21110 1 0 0 0 0
22111 1 0 0 0 0
25112 1 6 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
28115 1 0 0 0 0
29116 1 0 0 0 0
30117 1 0 0 0 0
31118 1 0 0 0 0
32119 1 0 0 0 0
33120 1 0 0 0 0
35121 1 0 0 0 0
35122 1 0 0 0 0
35123 1 0 0 0 0
39124 1 0 0 0 0
40125 1 0 0 0 0
40126 1 0 0 0 0
43127 1 0 0 0 0
44128 1 6 0 0 0
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49132 1 0 0 0 0
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51134 1 0 0 0 0
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54136 1 0 0 0 0
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64146 1 0 0 0 0
65147 1 1 0 0 0
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67150 1 0 0 0 0
68151 1 0 0 0 0
68152 1 0 0 0 0
69153 1 0 0 0 0
69154 1 0 0 0 0
70155 1 0 0 0 0
70156 1 0 0 0 0
71157 1 0 0 0 0
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73160 1 0 0 0 0
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75164 1 0 0 0 0
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76166 1 0 0 0 0
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77169 1 0 0 0 0
79170 1 0 0 0 0
80171 1 0 0 0 0
81172 1 0 0 0 0
82173 1 0 0 0 0
83174 1 0 0 0 0
M END
3D MOL for NP0023618 (MS-681a)
RDKit 3D
174177 0 0 0 0 0 0 0 0999 V2000
-2.8267 1.1109 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2348 0.9447 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8323 2.0026 -0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4595 3.3901 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2515 1.8586 -0.8955 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8905 0.6705 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 -0.3123 -1.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3840 0.6368 -1.2202 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7858 0.9860 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9100 -0.6616 -1.5605 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1645 -0.7830 -2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8092 0.2460 -2.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7125 -2.1067 -2.5563 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8707 -2.7688 -3.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7429 -3.0568 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0524 -1.9581 -3.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0629 -1.3593 -2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7419 -0.9713 -1.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4199 -1.2463 -2.7790 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.9146 -2.5989 -3.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4268 -0.2948 -3.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2830 -0.6776 -1.7463 N 0 0 0 0 0 0 0 0 0 0 0 0
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-12.7219 -2.3100 -0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.2893 0.6991 2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 0.9440 4.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 2.1645 4.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0863 3.1157 3.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 2.8655 2.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 3.5710 1.3262 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0063 1.0591 -2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4454 0.1181 -2.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1657 0.8996 -1.3708 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8422 -0.3962 -1.2001 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.3561 -0.7624 -2.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.8438 -0.9250 1.2105 C 0 0 2 0 0 0 0 0 0 0 0 0
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11.4847 0.1989 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5650 2.4548 5.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4154 4.0806 4.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9490 4.5545 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5995 1.7314 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4274 -0.8717 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 -1.5793 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.0729 0.0425 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.2469 0.9926 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.5802 -0.3936 4.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
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13 11 1 1
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16 17 1 0
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19 17 1 1
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81172 1 0
82173 1 0
83174 1 0
M END
3D SDF for NP0023618 (MS-681a)
Mrv1652307042108193D
174177 0 0 0 0 999 V2000
-2.8267 1.1109 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2348 0.9447 0.0538 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8323 2.0026 -0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4595 3.3901 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2515 1.8586 -0.8955 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8905 0.6705 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 -0.3123 -1.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3840 0.6368 -1.2202 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7858 0.9860 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9100 -0.6616 -1.5605 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1645 -0.7830 -2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8092 0.2460 -2.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7125 -2.1067 -2.5563 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8707 -2.7688 -3.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7429 -3.0568 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0524 -1.9581 -3.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0629 -1.3593 -2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7419 -0.9713 -1.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4199 -1.2463 -2.7790 C 0 0 2 0 0 0 0 0 0 0 0 0
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-13.2830 -0.6776 -1.7463 N 0 0 0 0 0 0 0 0 0 0 0 0
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-12.7219 -2.3100 -0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
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-15.3277 1.2420 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
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-14.0395 -1.2599 1.8356 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.3073 2.0452 -3.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0090 2.0210 -4.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9472 2.2361 -2.2780 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 2.4346 -2.2497 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8025 3.3406 -1.1380 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4585 2.8379 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9508 1.6206 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7681 1.6248 1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 0.6991 2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 0.9440 4.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 2.1645 4.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0863 3.1157 3.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 2.8655 2.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 3.5710 1.3262 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0063 1.0591 -2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4454 0.1181 -2.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1657 0.8996 -1.3708 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8422 -0.3962 -1.2001 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8517 -1.3560 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3561 -0.7624 -2.5478 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0691 -2.0611 -2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9385 -0.2152 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0699 0.9687 0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8094 -1.2416 0.2163 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8438 -0.9250 1.2105 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2001 -0.9451 0.5329 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1749 0.0495 -0.5244 N 0 0 2 0 0 0 0 0 0 0 0 0
11.4847 0.1989 -1.1410 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9662 -0.9728 -1.8939 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3423 -0.7756 -2.4463 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4884 -0.7569 -1.7293 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9507 0.0529 -0.7359 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4952 -0.2385 0.6768 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0199 0.7738 1.6706 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5087 0.8265 1.7388 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0022 -0.4924 2.1205 N 0 0 2 0 0 0 0 0 0 0 0 0
8.7520 -1.9429 2.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.5498 -0.5891 5.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5632 -0.8446 4.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8708 0.1180 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8924 1.4396 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4878 -0.0340 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6647 3.3063 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 4.0446 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3803 3.8257 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5569 2.0604 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3204 0.3248 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3886 -1.5314 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6429 -2.0184 -4.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0065 -3.3173 -3.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5322 -3.5398 -4.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6812 -3.6584 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8569 -2.4627 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8881 -3.7337 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2843 -2.2775 -4.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.9940 -2.7137 -2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.8909 0.6340 -3.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4777 -0.0367 -4.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
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-17.0570 1.0248 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.6092 1.8755 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7546 2.5826 4.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3423 2.4210 4.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7782 1.5763 3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4488 -0.7619 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3267 -3.3908 4.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8341 -4.1481 3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7599 -2.5482 4.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2798 2.1527 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4177 0.9006 -4.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5259 2.6660 -4.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5148 2.2707 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7419 2.8617 -3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2779 4.3141 -1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8692 3.5755 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7052 0.7450 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9762 -0.2659 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8206 0.2026 4.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5650 2.4548 5.6862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4154 4.0806 4.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9490 4.5545 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5995 1.7314 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4274 -0.8717 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 -1.5793 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 -2.2765 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 -0.7429 -3.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0729 0.0425 -2.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0311 -2.4121 -3.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1615 -1.9939 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6277 -2.9035 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7105 -2.1918 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6381 0.1056 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9300 -0.6191 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3485 -1.9604 0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7617 0.9493 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2469 0.9926 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1897 0.7158 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0003 -1.9136 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2868 -1.1194 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4933 -1.5214 -3.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3292 0.2048 -3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2529 -1.4018 -2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7545 1.1728 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0955 0.0653 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0484 -1.2262 0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4539 -0.4516 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6190 0.5824 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6406 1.7967 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7788 1.5632 2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9258 1.1644 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2622 -0.9023 2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8968 -0.3779 2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8675 -2.9556 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7501 -1.8146 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2067 -2.8846 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9982 -2.4335 4.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6177 -0.9939 5.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3659 0.0594 6.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5802 -0.3936 4.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
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8 9 1 0 0 0 0
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74 75 1 0 0 0 0
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65 77 1 0 0 0 0
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32 27 1 0 0 0 0
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20105 1 0 0 0 0
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21108 1 0 0 0 0
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21110 1 0 0 0 0
22111 1 0 0 0 0
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28115 1 0 0 0 0
29116 1 0 0 0 0
30117 1 0 0 0 0
31118 1 0 0 0 0
32119 1 0 0 0 0
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39124 1 0 0 0 0
40125 1 0 0 0 0
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51134 1 0 0 0 0
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82173 1 0 0 0 0
83174 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023618
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@](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(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N1[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H91N13O9/c1-11-60(9,72-51(77)40(3)66-54(80)58(5,6)74-55(81)59(7,8)71-52(78)48(67-41(4)75)35-43-26-17-14-18-27-43)56(82)65-39-50(76)70-49(37-45-36-44-28-19-20-29-47(44)68-45)53(79)73-61(10,12-2)57(83)69-46(34-42-24-15-13-16-25-42)38-64-33-23-32-63-31-22-21-30-62/h13-20,24-29,36,40,46,48-49,63-64,68H,11-12,21-23,30-35,37-39,62H2,1-10H3,(H,65,82)(H,66,80)(H,67,75)(H,69,83)(H,70,76)(H,71,78)(H,72,77)(H,73,79)(H,74,81)/t40-,46-,48-,49-,60-,61-/m0/s1
> <INCHI_KEY>
XROULLGPIICIMZ-FLPIZXBZSA-N
> <FORMULA>
C61H91N13O9
> <MOLECULAR_WEIGHT>
1150.481
> <EXACT_MASS>
1149.706271562
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
174
> <JCHEM_AVERAGE_POLARIZABILITY>
128.6288338861505
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-({[(1S)-1-{[(1S)-1-{[(2S)-1-({3-[(4-aminobutyl)amino]propyl}amino)-3-phenylpropan-2-yl]carbamoyl}-1-methylpropyl]carbamoyl}-2-(1H-indol-2-yl)ethyl]carbamoyl}methyl)-2-[(2S)-2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)propanamido]-2-methylbutanamide
> <ALOGPS_LOGP>
3.31
> <JCHEM_LOGP>
1.153306656981627
> <ALOGPS_LOGS>
-5.70
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
12.106496652309154
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.68498372187925
> <JCHEM_PKA_STRONGEST_BASIC>
10.595142373542668
> <JCHEM_POLAR_SURFACE_AREA>
327.76999999999987
> <JCHEM_REFRACTIVITY>
318.2733000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.29e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-({[(1S)-1-{[(1S)-1-{[(2S)-1-({3-[(4-aminobutyl)amino]propyl}amino)-3-phenylpropan-2-yl]carbamoyl}-1-methylpropyl]carbamoyl}-2-(1H-indol-2-yl)ethyl]carbamoyl}methyl)-2-[(2S)-2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)propanamido]-2-methylbutanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023618 (MS-681a)
RDKit 3D
174177 0 0 0 0 0 0 0 0999 V2000
-2.8267 1.1109 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2348 0.9447 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8323 2.0026 -0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4595 3.3901 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2515 1.8586 -0.8955 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8905 0.6705 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 -0.3123 -1.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3840 0.6368 -1.2202 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7858 0.9860 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9100 -0.6616 -1.5605 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1645 -0.7830 -2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8092 0.2460 -2.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7125 -2.1067 -2.5563 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8707 -2.7688 -3.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7429 -3.0568 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0524 -1.9581 -3.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0629 -1.3593 -2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7419 -0.9713 -1.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4199 -1.2463 -2.7790 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.9146 -2.5989 -3.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4268 -0.2948 -3.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2830 -0.6776 -1.7463 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.3809 -1.2859 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7219 -2.3100 -0.1998 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3002 -0.6874 0.5431 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.3941 0.7676 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3277 1.2420 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6952 1.3448 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.5577 1.8133 2.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0803 2.2035 3.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7164 2.1139 3.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8522 1.6416 2.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0395 -1.2599 1.8356 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.6025 -2.5212 2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3882 -3.1923 3.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3319 -3.1070 1.3545 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2518 1.8585 -2.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8925 1.6460 -3.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8170 1.9835 -2.3170 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1674 1.8737 -3.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 2.0452 -3.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0090 2.0210 -4.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9472 2.2361 -2.2780 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 2.4346 -2.2497 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8025 3.3406 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4585 2.8379 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9508 1.6206 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7681 1.6248 1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 0.6991 2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 0.9440 4.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 2.1645 4.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0863 3.1157 3.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1772 2.8655 2.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 3.5710 1.3262 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0063 1.0591 -2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4454 0.1181 -2.7016 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1657 0.8996 -1.3708 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8422 -0.3962 -1.2001 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8517 -1.3560 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3561 -0.7624 -2.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0691 -2.0611 -2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9385 -0.2152 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0699 0.9687 0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8094 -1.2416 0.2163 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8438 -0.9250 1.2105 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2001 -0.9451 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1749 0.0495 -0.5244 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4847 0.1989 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9662 -0.9728 -1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3423 -0.7756 -2.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4884 -0.7569 -1.7293 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9507 0.0529 -0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4952 -0.2385 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0199 0.7738 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5087 0.8265 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0022 -0.4924 2.1205 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7520 -1.9429 2.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7886 -1.6621 3.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0454 -2.2391 3.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0243 -1.9851 4.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8016 -1.1569 5.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5498 -0.5891 5.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5632 -0.8446 4.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8708 0.1180 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3235 1.8738 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8924 1.4396 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1196 1.0640 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 -0.0340 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6647 3.3063 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 4.0446 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3803 3.8257 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023618 (MS-681a)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -2.827 1.111 1.416 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.235 0.945 0.054 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.832 2.003 -0.884 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.459 3.390 -0.307 0.00 0.00 C+0 HETATM 5 N UNK 0 -4.252 1.859 -0.896 0.00 0.00 N+0 HETATM 6 C UNK 0 -4.891 0.671 -1.296 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.262 -0.312 -1.682 0.00 0.00 O+0 HETATM 8 C UNK 0 -6.384 0.637 -1.220 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.786 0.986 0.226 0.00 0.00 C+0 HETATM 10 N UNK 0 -6.910 -0.662 -1.561 0.00 0.00 N+0 HETATM 11 C UNK 0 -8.165 -0.783 -2.213 0.00 0.00 C+0 HETATM 12 O UNK 0 -8.809 0.246 -2.495 0.00 0.00 O+0 HETATM 13 C UNK 0 -8.713 -2.107 -2.556 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.871 -2.769 -3.645 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.743 -3.057 -1.381 0.00 0.00 C+0 HETATM 16 N UNK 0 -10.052 -1.958 -3.075 0.00 0.00 N+0 HETATM 17 C UNK 0 -11.063 -1.359 -2.244 0.00 0.00 C+0 HETATM 18 O UNK 0 -10.742 -0.971 -1.115 0.00 0.00 O+0 HETATM 19 C UNK 0 -12.420 -1.246 -2.779 0.00 0.00 C+0 HETATM 20 C UNK 0 -12.915 -2.599 -3.238 0.00 0.00 C+0 HETATM 21 C UNK 0 -12.427 -0.295 -3.965 0.00 0.00 C+0 HETATM 22 N UNK 0 -13.283 -0.678 -1.746 0.00 0.00 N+0 HETATM 23 C UNK 0 -13.381 -1.286 -0.486 0.00 0.00 C+0 HETATM 24 O UNK 0 -12.722 -2.310 -0.200 0.00 0.00 O+0 HETATM 25 C UNK 0 -14.300 -0.687 0.543 0.00 0.00 C+0 HETATM 26 C UNK 0 -14.394 0.768 0.535 0.00 0.00 C+0 HETATM 27 C UNK 0 -15.328 1.242 1.593 0.00 0.00 C+0 HETATM 28 C UNK 0 -16.695 1.345 1.390 0.00 0.00 C+0 HETATM 29 C UNK 0 -17.558 1.813 2.353 0.00 0.00 C+0 HETATM 30 C UNK 0 -17.080 2.204 3.578 0.00 0.00 C+0 HETATM 31 C UNK 0 -15.716 2.114 3.813 0.00 0.00 C+0 HETATM 32 C UNK 0 -14.852 1.642 2.840 0.00 0.00 C+0 HETATM 33 N UNK 0 -14.040 -1.260 1.836 0.00 0.00 N+0 HETATM 34 C UNK 0 -14.602 -2.521 2.200 0.00 0.00 C+0 HETATM 35 C UNK 0 -14.388 -3.192 3.501 0.00 0.00 C+0 HETATM 36 O UNK 0 -15.332 -3.107 1.355 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.252 1.859 -2.231 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.893 1.646 -3.269 0.00 0.00 O+0 HETATM 39 N UNK 0 -0.817 1.984 -2.317 0.00 0.00 N+0 HETATM 40 C UNK 0 -0.167 1.874 -3.584 0.00 0.00 C+0 HETATM 41 C UNK 0 1.307 2.045 -3.505 0.00 0.00 C+0 HETATM 42 O UNK 0 2.009 2.021 -4.561 0.00 0.00 O+0 HETATM 43 N UNK 0 1.947 2.236 -2.278 0.00 0.00 N+0 HETATM 44 C UNK 0 3.409 2.435 -2.250 0.00 0.00 C+0 HETATM 45 C UNK 0 3.803 3.341 -1.138 0.00 0.00 C+0 HETATM 46 C UNK 0 3.458 2.838 0.204 0.00 0.00 C+0 HETATM 47 C UNK 0 2.951 1.621 0.543 0.00 0.00 C+0 HETATM 48 C UNK 0 2.768 1.625 1.913 0.00 0.00 C+0 HETATM 49 C UNK 0 2.289 0.699 2.812 0.00 0.00 C+0 HETATM 50 C UNK 0 2.197 0.944 4.155 0.00 0.00 C+0 HETATM 51 C UNK 0 2.600 2.164 4.622 0.00 0.00 C+0 HETATM 52 C UNK 0 3.086 3.116 3.737 0.00 0.00 C+0 HETATM 53 C UNK 0 3.177 2.865 2.380 0.00 0.00 C+0 HETATM 54 N UNK 0 3.588 3.571 1.326 0.00 0.00 N+0 HETATM 55 C UNK 0 4.006 1.059 -2.126 0.00 0.00 C+0 HETATM 56 O UNK 0 3.445 0.118 -2.702 0.00 0.00 O+0 HETATM 57 N UNK 0 5.166 0.900 -1.371 0.00 0.00 N+0 HETATM 58 C UNK 0 5.842 -0.396 -1.200 0.00 0.00 C+0 HETATM 59 C UNK 0 4.852 -1.356 -0.607 0.00 0.00 C+0 HETATM 60 C UNK 0 6.356 -0.762 -2.548 0.00 0.00 C+0 HETATM 61 C UNK 0 7.069 -2.061 -2.663 0.00 0.00 C+0 HETATM 62 C UNK 0 6.939 -0.215 -0.209 0.00 0.00 C+0 HETATM 63 O UNK 0 7.070 0.969 0.272 0.00 0.00 O+0 HETATM 64 N UNK 0 7.809 -1.242 0.216 0.00 0.00 N+0 HETATM 65 C UNK 0 8.844 -0.925 1.210 0.00 0.00 C+0 HETATM 66 C UNK 0 10.200 -0.945 0.533 0.00 0.00 C+0 HETATM 67 N UNK 0 10.175 0.050 -0.524 0.00 0.00 N+0 HETATM 68 C UNK 0 11.485 0.199 -1.141 0.00 0.00 C+0 HETATM 69 C UNK 0 11.966 -0.973 -1.894 0.00 0.00 C+0 HETATM 70 C UNK 0 13.342 -0.776 -2.446 0.00 0.00 C+0 HETATM 71 N UNK 0 14.488 -0.757 -1.729 0.00 0.00 N+0 HETATM 72 C UNK 0 14.951 0.053 -0.736 0.00 0.00 C+0 HETATM 73 C UNK 0 14.495 -0.239 0.677 0.00 0.00 C+0 HETATM 74 C UNK 0 15.020 0.774 1.671 0.00 0.00 C+0 HETATM 75 C UNK 0 16.509 0.827 1.739 0.00 0.00 C+0 HETATM 76 N UNK 0 17.002 -0.492 2.120 0.00 0.00 N+0 HETATM 77 C UNK 0 8.752 -1.943 2.310 0.00 0.00 C+0 HETATM 78 C UNK 0 9.789 -1.662 3.316 0.00 0.00 C+0 HETATM 79 C UNK 0 11.045 -2.239 3.191 0.00 0.00 C+0 HETATM 80 C UNK 0 12.024 -1.985 4.127 0.00 0.00 C+0 HETATM 81 C UNK 0 11.802 -1.157 5.212 0.00 0.00 C+0 HETATM 82 C UNK 0 10.550 -0.589 5.328 0.00 0.00 C+0 HETATM 83 C UNK 0 9.563 -0.845 4.386 0.00 0.00 C+0 HETATM 84 H UNK 0 -2.871 0.118 1.918 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.324 1.874 2.031 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.892 1.440 1.320 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.120 1.064 0.066 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.488 -0.034 -0.354 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.665 3.306 0.449 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.151 4.045 -1.162 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.380 3.826 0.127 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.866 2.694 -0.588 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.793 1.461 -1.821 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.885 0.867 0.250 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.557 2.060 0.360 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.320 0.325 0.957 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.389 -1.531 -1.335 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.643 -2.018 -4.411 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.006 -3.317 -3.237 0.00 0.00 H+0 HETATM 100 H UNK 0 -8.532 -3.540 -4.115 0.00 0.00 H+0 HETATM 101 H UNK 0 -9.681 -3.658 -1.464 0.00 0.00 H+0 HETATM 102 H UNK 0 -8.857 -2.463 -0.435 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.888 -3.734 -1.331 0.00 0.00 H+0 HETATM 104 H UNK 0 -10.284 -2.277 -4.027 0.00 0.00 H+0 HETATM 105 H UNK 0 -12.787 -2.644 -4.349 0.00 0.00 H+0 HETATM 106 H UNK 0 -13.994 -2.714 -2.980 0.00 0.00 H+0 HETATM 107 H UNK 0 -12.266 -3.367 -2.805 0.00 0.00 H+0 HETATM 108 H UNK 0 -11.944 -0.813 -4.804 0.00 0.00 H+0 HETATM 109 H UNK 0 -11.891 0.634 -3.661 0.00 0.00 H+0 HETATM 110 H UNK 0 -13.478 -0.037 -4.208 0.00 0.00 H+0 HETATM 111 H UNK 0 -13.809 0.176 -1.975 0.00 0.00 H+0 HETATM 112 H UNK 0 -15.309 -1.128 0.231 0.00 0.00 H+0 HETATM 113 H UNK 0 -13.396 1.220 0.735 0.00 0.00 H+0 HETATM 114 H UNK 0 -14.707 1.153 -0.467 0.00 0.00 H+0 HETATM 115 H UNK 0 -17.057 1.025 0.405 0.00 0.00 H+0 HETATM 116 H UNK 0 -18.609 1.876 2.139 0.00 0.00 H+0 HETATM 117 H UNK 0 -17.755 2.583 4.364 0.00 0.00 H+0 HETATM 118 H UNK 0 -15.342 2.421 4.787 0.00 0.00 H+0 HETATM 119 H UNK 0 -13.778 1.576 3.054 0.00 0.00 H+0 HETATM 120 H UNK 0 -13.449 -0.762 2.518 0.00 0.00 H+0 HETATM 121 H UNK 0 -15.327 -3.391 4.024 0.00 0.00 H+0 HETATM 122 H UNK 0 -13.834 -4.148 3.354 0.00 0.00 H+0 HETATM 123 H UNK 0 -13.760 -2.548 4.178 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.280 2.153 -1.430 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.418 0.901 -4.071 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.526 2.666 -4.283 0.00 0.00 H+0 HETATM 127 H UNK 0 1.515 2.271 -1.328 0.00 0.00 H+0 HETATM 128 H UNK 0 3.742 2.862 -3.227 0.00 0.00 H+0 HETATM 129 H UNK 0 3.278 4.314 -1.307 0.00 0.00 H+0 HETATM 130 H UNK 0 4.869 3.575 -1.223 0.00 0.00 H+0 HETATM 131 H UNK 0 2.705 0.745 -0.058 0.00 0.00 H+0 HETATM 132 H UNK 0 1.976 -0.266 2.411 0.00 0.00 H+0 HETATM 133 H UNK 0 1.821 0.203 4.841 0.00 0.00 H+0 HETATM 134 H UNK 0 2.565 2.455 5.686 0.00 0.00 H+0 HETATM 135 H UNK 0 3.415 4.081 4.081 0.00 0.00 H+0 HETATM 136 H UNK 0 3.949 4.555 1.422 0.00 0.00 H+0 HETATM 137 H UNK 0 5.599 1.731 -0.899 0.00 0.00 H+0 HETATM 138 H UNK 0 4.427 -0.872 0.311 0.00 0.00 H+0 HETATM 139 H UNK 0 4.033 -1.579 -1.295 0.00 0.00 H+0 HETATM 140 H UNK 0 5.349 -2.276 -0.217 0.00 0.00 H+0 HETATM 141 H UNK 0 5.529 -0.743 -3.317 0.00 0.00 H+0 HETATM 142 H UNK 0 7.073 0.043 -2.888 0.00 0.00 H+0 HETATM 143 H UNK 0 7.031 -2.412 -3.745 0.00 0.00 H+0 HETATM 144 H UNK 0 8.162 -1.994 -2.463 0.00 0.00 H+0 HETATM 145 H UNK 0 6.628 -2.904 -2.095 0.00 0.00 H+0 HETATM 146 H UNK 0 7.710 -2.192 -0.164 0.00 0.00 H+0 HETATM 147 H UNK 0 8.638 0.106 1.614 0.00 0.00 H+0 HETATM 148 H UNK 0 10.930 -0.619 1.314 0.00 0.00 H+0 HETATM 149 H UNK 0 10.348 -1.960 0.175 0.00 0.00 H+0 HETATM 150 H UNK 0 9.762 0.949 -0.248 0.00 0.00 H+0 HETATM 151 H UNK 0 11.247 0.993 -1.979 0.00 0.00 H+0 HETATM 152 H UNK 0 12.190 0.716 -0.544 0.00 0.00 H+0 HETATM 153 H UNK 0 12.000 -1.914 -1.291 0.00 0.00 H+0 HETATM 154 H UNK 0 11.287 -1.119 -2.783 0.00 0.00 H+0 HETATM 155 H UNK 0 13.493 -1.521 -3.324 0.00 0.00 H+0 HETATM 156 H UNK 0 13.329 0.205 -3.089 0.00 0.00 H+0 HETATM 157 H UNK 0 15.253 -1.402 -2.084 0.00 0.00 H+0 HETATM 158 H UNK 0 14.755 1.173 -0.938 0.00 0.00 H+0 HETATM 159 H UNK 0 16.096 0.065 -0.686 0.00 0.00 H+0 HETATM 160 H UNK 0 15.048 -1.226 0.956 0.00 0.00 H+0 HETATM 161 H UNK 0 13.454 -0.452 0.803 0.00 0.00 H+0 HETATM 162 H UNK 0 14.619 0.582 2.682 0.00 0.00 H+0 HETATM 163 H UNK 0 14.641 1.797 1.379 0.00 0.00 H+0 HETATM 164 H UNK 0 16.779 1.563 2.542 0.00 0.00 H+0 HETATM 165 H UNK 0 16.926 1.164 0.772 0.00 0.00 H+0 HETATM 166 H UNK 0 16.262 -0.902 2.766 0.00 0.00 H+0 HETATM 167 H UNK 0 17.897 -0.378 2.663 0.00 0.00 H+0 HETATM 168 H UNK 0 8.867 -2.956 1.864 0.00 0.00 H+0 HETATM 169 H UNK 0 7.750 -1.815 2.790 0.00 0.00 H+0 HETATM 170 H UNK 0 11.207 -2.885 2.340 0.00 0.00 H+0 HETATM 171 H UNK 0 12.998 -2.434 4.027 0.00 0.00 H+0 HETATM 172 H UNK 0 12.618 -0.994 5.911 0.00 0.00 H+0 HETATM 173 H UNK 0 10.366 0.059 6.178 0.00 0.00 H+0 HETATM 174 H UNK 0 8.580 -0.394 4.489 0.00 0.00 H+0 CONECT 1 2 84 85 86 CONECT 2 1 3 87 88 CONECT 3 2 4 5 37 CONECT 4 3 89 90 91 CONECT 5 3 6 92 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 93 CONECT 9 8 94 95 96 CONECT 10 8 11 97 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 16 CONECT 14 13 98 99 100 CONECT 15 13 101 102 103 CONECT 16 13 17 104 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 22 CONECT 20 19 105 106 107 CONECT 21 19 108 109 110 CONECT 22 19 23 111 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 33 112 CONECT 26 25 27 113 114 CONECT 27 26 28 32 CONECT 28 27 29 115 CONECT 29 28 30 116 CONECT 30 29 31 117 CONECT 31 30 32 118 CONECT 32 31 27 119 CONECT 33 25 34 120 CONECT 34 33 35 36 CONECT 35 34 121 122 123 CONECT 36 34 CONECT 37 3 38 39 CONECT 38 37 CONECT 39 37 40 124 CONECT 40 39 41 125 126 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 127 CONECT 44 43 45 55 128 CONECT 45 44 46 129 130 CONECT 46 45 47 54 CONECT 47 46 48 131 CONECT 48 47 49 53 CONECT 49 48 50 132 CONECT 50 49 51 133 CONECT 51 50 52 134 CONECT 52 51 53 135 CONECT 53 52 54 48 CONECT 54 53 46 136 CONECT 55 44 56 57 CONECT 56 55 CONECT 57 55 58 137 CONECT 58 57 59 60 62 CONECT 59 58 138 139 140 CONECT 60 58 61 141 142 CONECT 61 60 143 144 145 CONECT 62 58 63 64 CONECT 63 62 CONECT 64 62 65 146 CONECT 65 64 66 77 147 CONECT 66 65 67 148 149 CONECT 67 66 68 150 CONECT 68 67 69 151 152 CONECT 69 68 70 153 154 CONECT 70 69 71 155 156 CONECT 71 70 72 157 CONECT 72 71 73 158 159 CONECT 73 72 74 160 161 CONECT 74 73 75 162 163 CONECT 75 74 76 164 165 CONECT 76 75 166 167 CONECT 77 65 78 168 169 CONECT 78 77 79 83 CONECT 79 78 80 170 CONECT 80 79 81 171 CONECT 81 80 82 172 CONECT 82 81 83 173 CONECT 83 82 78 174 CONECT 84 1 CONECT 85 1 CONECT 86 1 CONECT 87 2 CONECT 88 2 CONECT 89 4 CONECT 90 4 CONECT 91 4 CONECT 92 5 CONECT 93 8 CONECT 94 9 CONECT 95 9 CONECT 96 9 CONECT 97 10 CONECT 98 14 CONECT 99 14 CONECT 100 14 CONECT 101 15 CONECT 102 15 CONECT 103 15 CONECT 104 16 CONECT 105 20 CONECT 106 20 CONECT 107 20 CONECT 108 21 CONECT 109 21 CONECT 110 21 CONECT 111 22 CONECT 112 25 CONECT 113 26 CONECT 114 26 CONECT 115 28 CONECT 116 29 CONECT 117 30 CONECT 118 31 CONECT 119 32 CONECT 120 33 CONECT 121 35 CONECT 122 35 CONECT 123 35 CONECT 124 39 CONECT 125 40 CONECT 126 40 CONECT 127 43 CONECT 128 44 CONECT 129 45 CONECT 130 45 CONECT 131 47 CONECT 132 49 CONECT 133 50 CONECT 134 51 CONECT 135 52 CONECT 136 54 CONECT 137 57 CONECT 138 59 CONECT 139 59 CONECT 140 59 CONECT 141 60 CONECT 142 60 CONECT 143 61 CONECT 144 61 CONECT 145 61 CONECT 146 64 CONECT 147 65 CONECT 148 66 CONECT 149 66 CONECT 150 67 CONECT 151 68 CONECT 152 68 CONECT 153 69 CONECT 154 69 CONECT 155 70 CONECT 156 70 CONECT 157 71 CONECT 158 72 CONECT 159 72 CONECT 160 73 CONECT 161 73 CONECT 162 74 CONECT 163 74 CONECT 164 75 CONECT 165 75 CONECT 166 76 CONECT 167 76 CONECT 168 77 CONECT 169 77 CONECT 170 79 CONECT 171 80 CONECT 172 81 CONECT 173 82 CONECT 174 83 MASTER 0 0 0 0 0 0 0 0 174 0 354 0 END SMILES for NP0023618 (MS-681a)[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@](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(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N1[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0023618 (MS-681a)InChI=1S/C61H91N13O9/c1-11-60(9,72-51(77)40(3)66-54(80)58(5,6)74-55(81)59(7,8)71-52(78)48(67-41(4)75)35-43-26-17-14-18-27-43)56(82)65-39-50(76)70-49(37-45-36-44-28-19-20-29-47(44)68-45)53(79)73-61(10,12-2)57(83)69-46(34-42-24-15-13-16-25-42)38-64-33-23-32-63-31-22-21-30-62/h13-20,24-29,36,40,46,48-49,63-64,68H,11-12,21-23,30-35,37-39,62H2,1-10H3,(H,65,82)(H,66,80)(H,67,75)(H,69,83)(H,70,76)(H,71,78)(H,72,77)(H,73,79)(H,74,81)/t40-,46-,48-,49-,60-,61-/m0/s1 3D Structure for NP0023618 (MS-681a) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H91N13O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1150.4810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1149.70627 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-({[(1S)-1-{[(1S)-1-{[(2S)-1-({3-[(4-aminobutyl)amino]propyl}amino)-3-phenylpropan-2-yl]carbamoyl}-1-methylpropyl]carbamoyl}-2-(1H-indol-2-yl)ethyl]carbamoyl}methyl)-2-[(2S)-2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)propanamido]-2-methylbutanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-({[(1S)-1-{[(1S)-1-{[(2S)-1-({3-[(4-aminobutyl)amino]propyl}amino)-3-phenylpropan-2-yl]carbamoyl}-1-methylpropyl]carbamoyl}-2-(1H-indol-2-yl)ethyl]carbamoyl}methyl)-2-[(2S)-2-(2-{2-[(2S)-2-acetamido-3-phenylpropanamido]-2-methylpropanamido}-2-methylpropanamido)propanamido]-2-methylbutanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@](C)(NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC1=CC=CC=C1)NC(C)=O)C(=O)NCC(=O)N[C@@H](CC1=CC2=CC=CC=C2N1)C(=O)N[C@@](C)(CC)C(=O)N[C@H](CNCCCNCCCCN)CC1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H91N13O9/c1-11-60(9,72-51(77)40(3)66-54(80)58(5,6)74-55(81)59(7,8)71-52(78)48(67-41(4)75)35-43-26-17-14-18-27-43)56(82)65-39-50(76)70-49(37-45-36-44-28-19-20-29-47(44)68-45)53(79)73-61(10,12-2)57(83)69-46(34-42-24-15-13-16-25-42)38-64-33-23-32-63-31-22-21-30-62/h13-20,24-29,36,40,46,48-49,63-64,68H,11-12,21-23,30-35,37-39,62H2,1-10H3,(H,65,82)(H,66,80)(H,67,75)(H,69,83)(H,70,76)(H,71,78)(H,72,77)(H,73,79)(H,74,81)/t40-,46-,48-,49-,60-,61-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XROULLGPIICIMZ-FLPIZXBZSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA014558 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8709695 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10534304 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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