Showing NP-Card for Demannosyl-A40926 (NP0004617)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:03:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004617 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Demannosyl-A40926 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1S,2R,19R,22R,34S,37R,40R,52S)-64-({6-carboxy-4,5-dihydroxy-3-[(1-hydroxyundecylidene)amino]oxan-2-yl}oxy)-5,32-dichloro-2,21,26,31,35,38,44,47,49,54,56,59-dodecahydroxy-22-(methylamino)-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²³,²⁷.1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0⁴⁶,⁵¹]Hexahexaconta-3,5,8,10,12(64),14,16,20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic 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. Demannosyl-A40926 is found in Nonomuraea. Demannosyl-A40926 was first documented in 2003 (PMID: 12760688). Based on a literature review very few articles have been published on (1S,2R,19R,22R,34S,37R,40R,52S)-64-({6-carboxy-4,5-dihydroxy-3-[(1-hydroxyundecylidene)amino]oxan-2-yl}oxy)-5,32-dichloro-2,21,26,31,35,38,44,47,49,54,56,59-dodecahydroxy-22-(methylamino)-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²³,²⁷.1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0⁴⁶,⁵¹]Hexahexaconta-3,5,8,10,12(64),14,16,20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004617 (Demannosyl-A40926)
Mrv1652307012117533D
186197 0 0 0 0 999 V2000
14.5108 -3.0640 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1450 -2.5610 -0.8711 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1591 -2.6622 -1.9544 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7406 -2.3523 -1.7758 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2967 -1.0251 -1.2963 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6449 -0.7750 0.1251 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2612 0.6327 0.5942 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6180 0.7054 2.0315 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8695 -0.1091 3.0199 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4688 0.3228 3.2270 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4626 0.2455 2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5138 -0.7980 1.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4685 1.1851 1.9768 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3602 1.4000 1.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6808 0.2719 0.4865 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4399 0.0272 1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1817 0.1157 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 1.2309 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 1.3358 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 0.2609 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 -0.8897 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 -0.9408 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 -2.0965 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 -3.3610 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0905 -3.8490 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 -5.0222 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3058 -5.7354 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1175 -5.2689 -1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 -4.0905 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 -3.8528 -3.1149 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6701 -6.8891 -0.9250 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2091 -7.4648 0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 -6.5409 -1.8027 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9464 -5.2292 -2.3491 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 -4.1856 -2.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 -4.0329 -3.8573 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -3.1173 -1.8215 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5515 -2.4771 -0.8905 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2855 -1.2556 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 -1.2329 0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8665 0.0800 -0.8442 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3733 0.7768 -1.9590 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0259 2.0381 -1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0667 2.6462 -3.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6564 2.7495 -0.8539 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2504 4.1557 -1.0639 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 5.1716 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 5.3069 -0.7132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1404 6.1097 0.6981 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0715 6.3296 1.7750 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9501 5.3729 1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 4.1821 2.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 3.1936 2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0331 3.4138 1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 4.5885 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 5.5872 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9727 2.2697 1.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4692 7.4338 0.1108 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2809 8.4856 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 9.4002 1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6802 8.8428 0.2648 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9419 10.0646 1.0769 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.1737 11.1899 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7783 7.8679 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9389 8.4864 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1091 7.8368 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1109 6.4803 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3110 5.8137 1.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9996 5.8506 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8220 6.5156 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2490 4.4409 0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3314 3.5895 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8896 2.8389 -1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1438 2.0005 -2.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7013 1.2480 -3.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7584 1.9631 -1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9306 0.7901 -2.8447 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1878 2.7074 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9650 3.5382 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6858 -3.5959 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0962 -2.5601 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0204 -2.7660 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5295 -4.0451 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4432 -4.1944 2.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1312 -5.0870 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2038 -4.8499 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6568 -6.4005 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0134 -6.5309 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8367 -5.4399 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5513 -7.7370 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7253 -8.7913 1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2355 -10.0104 1.9874 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3672 -8.6802 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8167 -7.5089 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3140 -7.4825 0.6635 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8026 -8.4030 1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1214 -9.3702 1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1054 -8.1419 3.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7647 -7.8956 -0.5580 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0622 -7.3335 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6636 -7.5928 -2.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 0.4221 -0.8934 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4500 1.1453 -1.4989 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3712 0.9383 -2.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4765 0.2276 -3.4791 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2802 1.5198 -3.8349 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1857 2.5848 -1.0719 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9786 3.4149 -1.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4801 2.6965 0.3854 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8149 3.1856 0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5908 -2.7123 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3324 -2.6665 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4651 -4.1448 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4416 -1.4677 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9877 -3.1092 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5383 -1.9922 -2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2742 -3.7297 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3122 -3.1839 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1374 -2.5522 -2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1751 -0.9075 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7173 -0.1831 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6961 -0.9235 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9938 -1.4779 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9358 1.3416 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2502 0.8889 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7379 0.5474 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4992 1.7887 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9494 -1.2110 2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3901 0.0311 4.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5348 1.3555 3.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0828 -0.2987 4.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5917 2.0734 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 1.6928 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2636 -0.6609 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 2.3303 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1885 -1.6290 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9548 -3.4860 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2512 -5.1604 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3171 -5.6541 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 -7.7677 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 -7.9485 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 -7.1164 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9585 -4.9574 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7315 -2.2741 -2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9170 -3.3017 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4018 0.6408 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 0.2507 -2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2868 2.2760 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 4.4341 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 5.7623 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6733 6.5010 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 7.4230 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 3.7619 3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4176 2.3374 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1061 4.9359 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5975 6.4860 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 7.5638 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7841 9.3562 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9360 9.8563 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7776 12.0643 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4064 10.9677 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5747 11.5398 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9523 9.5749 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9713 8.3432 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3828 4.8271 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9189 6.0067 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9777 2.8445 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6682 1.2845 -3.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5856 4.0480 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 -1.5357 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3226 -1.9550 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7208 -3.4436 2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0246 -5.6258 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8163 -5.5027 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6193 -7.7713 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3052 -10.2160 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7005 -9.5273 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0095 -6.4887 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 -8.2367 3.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 -8.9697 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4351 0.7725 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7541 0.9066 -4.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 2.7700 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4480 4.0954 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8375 3.5095 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3926 2.6697 -0.1415 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
54 57 1 0 0 0 0
49 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
61 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 2 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 2 0 0 0 0
37 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
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 2 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 2 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
95 99 1 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
15102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
104106 1 0 0 0 0
103107 1 0 0 0 0
107108 1 0 0 0 0
107109 1 0 0 0 0
109110 1 0 0 0 0
109 14 1 0 0 0 0
22 17 2 0 0 0 0
29 24 1 0 0 0 0
100 33 1 0 0 0 0
57 18 1 0 0 0 0
70 64 1 0 0 0 0
79 72 1 0 0 0 0
86 80 1 0 0 0 0
94 87 1 0 0 0 0
41 20 1 0 0 0 0
78 45 1 0 0 0 0
56 51 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
2114 1 0 0 0 0
2115 1 0 0 0 0
3116 1 0 0 0 0
3117 1 0 0 0 0
4118 1 0 0 0 0
4119 1 0 0 0 0
5120 1 0 0 0 0
5121 1 0 0 0 0
6122 1 0 0 0 0
6123 1 0 0 0 0
7124 1 0 0 0 0
7125 1 0 0 0 0
8126 1 0 0 0 0
8127 1 0 0 0 0
9128 1 0 0 0 0
9129 1 0 0 0 0
10130 1 0 0 0 0
10131 1 0 0 0 0
13132 1 0 0 0 0
14133 1 1 0 0 0
15134 1 6 0 0 0
19135 1 0 0 0 0
21136 1 0 0 0 0
25137 1 0 0 0 0
26138 1 0 0 0 0
28139 1 0 0 0 0
31140 1 6 0 0 0
32141 1 0 0 0 0
33142 1 6 0 0 0
34143 1 0 0 0 0
37144 1 6 0 0 0
38145 1 0 0 0 0
41146 1 1 0 0 0
42147 1 0 0 0 0
45148 1 1 0 0 0
46149 1 0 0 0 0
49150 1 1 0 0 0
50151 1 0 0 0 0
50152 1 0 0 0 0
52153 1 0 0 0 0
53154 1 0 0 0 0
55155 1 0 0 0 0
56156 1 0 0 0 0
58157 1 0 0 0 0
61158 1 6 0 0 0
62159 1 0 0 0 0
63160 1 0 0 0 0
63161 1 0 0 0 0
63162 1 0 0 0 0
65163 1 0 0 0 0
66164 1 0 0 0 0
68165 1 0 0 0 0
70166 1 0 0 0 0
73167 1 0 0 0 0
75168 1 0 0 0 0
79169 1 0 0 0 0
81170 1 0 0 0 0
82171 1 0 0 0 0
84172 1 0 0 0 0
86173 1 0 0 0 0
89174 1 0 0 0 0
90175 1 0 0 0 0
92176 1 0 0 0 0
93177 1 0 0 0 0
95178 1 1 0 0 0
98179 1 0 0 0 0
99180 1 0 0 0 0
103181 1 1 0 0 0
106182 1 0 0 0 0
107183 1 1 0 0 0
108184 1 0 0 0 0
109185 1 1 0 0 0
110186 1 0 0 0 0
M END
3D MOL for NP0004617 (Demannosyl-A40926)
RDKit 3D
186197 0 0 0 0 0 0 0 0999 V2000
14.5108 -3.0640 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1450 -2.5610 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1591 -2.6622 -1.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7406 -2.3523 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2967 -1.0251 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6449 -0.7750 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2612 0.6327 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6180 0.7054 2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8695 -0.1091 3.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4688 0.3228 3.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4626 0.2455 2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5138 -0.7980 1.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4685 1.1851 1.9768 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3602 1.4000 1.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6808 0.2719 0.4865 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4399 0.0272 1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1817 0.1157 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 1.2309 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 1.3358 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 0.2609 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 -0.8897 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 -0.9408 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 -2.0965 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 -3.3610 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0905 -3.8490 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 -5.0222 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3058 -5.7354 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1175 -5.2689 -1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 -4.0905 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 -3.8528 -3.1149 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6701 -6.8891 -0.9250 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2091 -7.4648 0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 -6.5409 -1.8027 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9464 -5.2292 -2.3491 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 -4.1856 -2.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 -4.0329 -3.8573 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -3.1173 -1.8215 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5515 -2.4771 -0.8905 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2855 -1.2556 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 -1.2329 0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8665 0.0800 -0.8442 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3733 0.7768 -1.9590 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0259 2.0381 -1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0667 2.6462 -3.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6564 2.7495 -0.8539 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2504 4.1557 -1.0639 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 5.1716 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 5.3069 -0.7132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1404 6.1097 0.6981 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0715 6.3296 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9501 5.3729 1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 4.1821 2.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 3.1936 2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0331 3.4138 1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 4.5885 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 5.5872 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9727 2.2697 1.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4692 7.4338 0.1108 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2809 8.4856 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 9.4002 1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6802 8.8428 0.2648 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9419 10.0646 1.0769 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1737 11.1899 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7783 7.8679 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9389 8.4864 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1091 7.8368 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1109 6.4803 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3110 5.8137 1.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9996 5.8506 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8220 6.5156 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2490 4.4409 0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3314 3.5895 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8896 2.8389 -1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1438 2.0005 -2.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7013 1.2480 -3.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7584 1.9631 -1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9306 0.7901 -2.8447 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1878 2.7074 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9650 3.5382 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6858 -3.5959 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0962 -2.5601 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0204 -2.7660 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5295 -4.0451 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4432 -4.1944 2.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1312 -5.0870 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2038 -4.8499 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6568 -6.4005 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0134 -6.5309 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8367 -5.4399 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5513 -7.7370 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7253 -8.7913 1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2355 -10.0104 1.9874 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3672 -8.6802 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8167 -7.5089 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3140 -7.4825 0.6635 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8026 -8.4030 1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1214 -9.3702 1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1054 -8.1419 3.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7647 -7.8956 -0.5580 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0622 -7.3335 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6636 -7.5928 -2.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 0.4221 -0.8934 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4500 1.1453 -1.4989 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3712 0.9383 -2.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4765 0.2276 -3.4791 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2802 1.5198 -3.8349 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1857 2.5848 -1.0719 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9786 3.4149 -1.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4801 2.6965 0.3854 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8149 3.1856 0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5908 -2.7123 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3324 -2.6665 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4651 -4.1448 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4416 -1.4677 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9877 -3.1092 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5383 -1.9922 -2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2742 -3.7297 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3122 -3.1839 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1374 -2.5522 -2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1751 -0.9075 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7173 -0.1831 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6961 -0.9235 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9938 -1.4779 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9358 1.3416 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2502 0.8889 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7379 0.5474 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4992 1.7887 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9494 -1.2110 2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3901 0.0311 4.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5348 1.3555 3.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0828 -0.2987 4.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5917 2.0734 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 1.6928 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2636 -0.6609 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 2.3303 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1885 -1.6290 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9548 -3.4860 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2512 -5.1604 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3171 -5.6541 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 -7.7677 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 -7.9485 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 -7.1164 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9585 -4.9574 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7315 -2.2741 -2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9170 -3.3017 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4018 0.6408 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 0.2507 -2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2868 2.2760 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 4.4341 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 5.7623 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6733 6.5010 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 7.4230 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 3.7619 3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4176 2.3374 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1061 4.9359 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5975 6.4860 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 7.5638 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7841 9.3562 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9360 9.8563 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7776 12.0643 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4064 10.9677 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5747 11.5398 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9523 9.5749 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9713 8.3432 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3828 4.8271 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9189 6.0067 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9777 2.8445 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6682 1.2845 -3.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5856 4.0480 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 -1.5357 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3226 -1.9550 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7208 -3.4436 2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0246 -5.6258 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8163 -5.5027 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6193 -7.7713 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3052 -10.2160 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7005 -9.5273 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0095 -6.4887 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 -8.2367 3.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 -8.9697 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4351 0.7725 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7541 0.9066 -4.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 2.7700 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4480 4.0954 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8375 3.5095 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3926 2.6697 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
27 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
54 57 1 0
49 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
61 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
67 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 2 0
73 74 1 0
74 75 1 0
74 76 2 0
76 77 1 0
76 78 1 0
78 79 2 0
37 80 1 0
80 81 2 0
81 82 1 0
82 83 2 0
83 84 1 0
83 85 1 0
85 86 2 0
85 87 1 0
87 88 2 0
88 89 1 0
88 90 1 0
90 91 2 0
91 92 1 0
91 93 1 0
93 94 2 0
94 95 1 0
95 96 1 0
96 97 2 0
96 98 1 0
95 99 1 0
99100 1 0
100101 2 0
15102 1 0
102103 1 0
103104 1 0
104105 2 0
104106 1 0
103107 1 0
107108 1 0
107109 1 0
109110 1 0
109 14 1 0
22 17 2 0
29 24 1 0
100 33 1 0
57 18 1 0
70 64 1 0
79 72 1 0
86 80 1 0
94 87 1 0
41 20 1 0
78 45 1 0
56 51 1 0
1111 1 0
1112 1 0
1113 1 0
2114 1 0
2115 1 0
3116 1 0
3117 1 0
4118 1 0
4119 1 0
5120 1 0
5121 1 0
6122 1 0
6123 1 0
7124 1 0
7125 1 0
8126 1 0
8127 1 0
9128 1 0
9129 1 0
10130 1 0
10131 1 0
13132 1 0
14133 1 1
15134 1 6
19135 1 0
21136 1 0
25137 1 0
26138 1 0
28139 1 0
31140 1 6
32141 1 0
33142 1 6
34143 1 0
37144 1 6
38145 1 0
41146 1 1
42147 1 0
45148 1 1
46149 1 0
49150 1 1
50151 1 0
50152 1 0
52153 1 0
53154 1 0
55155 1 0
56156 1 0
58157 1 0
61158 1 6
62159 1 0
63160 1 0
63161 1 0
63162 1 0
65163 1 0
66164 1 0
68165 1 0
70166 1 0
73167 1 0
75168 1 0
79169 1 0
81170 1 0
82171 1 0
84172 1 0
86173 1 0
89174 1 0
90175 1 0
92176 1 0
93177 1 0
95178 1 1
98179 1 0
99180 1 0
103181 1 1
106182 1 0
107183 1 1
108184 1 0
109185 1 1
110186 1 0
M END
3D SDF for NP0004617 (Demannosyl-A40926)
Mrv1652307012117533D
186197 0 0 0 0 999 V2000
14.5108 -3.0640 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1450 -2.5610 -0.8711 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1591 -2.6622 -1.9544 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7406 -2.3523 -1.7758 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2967 -1.0251 -1.2963 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6449 -0.7750 0.1251 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2612 0.6327 0.5942 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6180 0.7054 2.0315 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8695 -0.1091 3.0199 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4688 0.3228 3.2270 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4626 0.2455 2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5138 -0.7980 1.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4685 1.1851 1.9768 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3602 1.4000 1.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6808 0.2719 0.4865 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4399 0.0272 1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1817 0.1157 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 1.2309 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 1.3358 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 0.2609 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 -0.8897 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 -0.9408 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 -2.0965 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 -3.3610 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0905 -3.8490 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 -5.0222 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3058 -5.7354 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1175 -5.2689 -1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 -4.0905 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 -3.8528 -3.1149 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6701 -6.8891 -0.9250 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2091 -7.4648 0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 -6.5409 -1.8027 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9464 -5.2292 -2.3491 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 -4.1856 -2.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 -4.0329 -3.8573 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -3.1173 -1.8215 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5515 -2.4771 -0.8905 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2855 -1.2556 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 -1.2329 0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8665 0.0800 -0.8442 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3733 0.7768 -1.9590 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0259 2.0381 -1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0667 2.6462 -3.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6564 2.7495 -0.8539 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2504 4.1557 -1.0639 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 5.1716 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 5.3069 -0.7132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1404 6.1097 0.6981 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0715 6.3296 1.7750 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9501 5.3729 1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 4.1821 2.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 3.1936 2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0331 3.4138 1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 4.5885 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 5.5872 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9727 2.2697 1.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4692 7.4338 0.1108 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2809 8.4856 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 9.4002 1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6802 8.8428 0.2648 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9419 10.0646 1.0769 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.1737 11.1899 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7783 7.8679 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9389 8.4864 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1091 7.8368 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1109 6.4803 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3110 5.8137 1.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9996 5.8506 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8220 6.5156 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2490 4.4409 0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3314 3.5895 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8896 2.8389 -1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1438 2.0005 -2.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7013 1.2480 -3.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7584 1.9631 -1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9306 0.7901 -2.8447 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1878 2.7074 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9650 3.5382 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6858 -3.5959 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0962 -2.5601 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0204 -2.7660 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5295 -4.0451 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4432 -4.1944 2.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1312 -5.0870 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2038 -4.8499 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6568 -6.4005 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0134 -6.5309 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8367 -5.4399 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5513 -7.7370 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7253 -8.7913 1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2355 -10.0104 1.9874 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3672 -8.6802 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8167 -7.5089 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3140 -7.4825 0.6635 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8026 -8.4030 1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1214 -9.3702 1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1054 -8.1419 3.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7647 -7.8956 -0.5580 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0622 -7.3335 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6636 -7.5928 -2.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 0.4221 -0.8934 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4500 1.1453 -1.4989 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3712 0.9383 -2.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4765 0.2276 -3.4791 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2802 1.5198 -3.8349 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1857 2.5848 -1.0719 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9786 3.4149 -1.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4801 2.6965 0.3854 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8149 3.1856 0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5908 -2.7123 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3324 -2.6665 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4651 -4.1448 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4416 -1.4677 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9877 -3.1092 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5383 -1.9922 -2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2742 -3.7297 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3122 -3.1839 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1374 -2.5522 -2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1751 -0.9075 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7173 -0.1831 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6961 -0.9235 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9938 -1.4779 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9358 1.3416 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2502 0.8889 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7379 0.5474 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4992 1.7887 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9494 -1.2110 2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3901 0.0311 4.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5348 1.3555 3.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0828 -0.2987 4.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5917 2.0734 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 1.6928 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2636 -0.6609 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 2.3303 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1885 -1.6290 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9548 -3.4860 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2512 -5.1604 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3171 -5.6541 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 -7.7677 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 -7.9485 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 -7.1164 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9585 -4.9574 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7315 -2.2741 -2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9170 -3.3017 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4018 0.6408 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 0.2507 -2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2868 2.2760 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 4.4341 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 5.7623 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6733 6.5010 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 7.4230 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 3.7619 3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4176 2.3374 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1061 4.9359 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5975 6.4860 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 7.5638 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7841 9.3562 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9360 9.8563 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7776 12.0643 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4064 10.9677 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5747 11.5398 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9523 9.5749 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9713 8.3432 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3828 4.8271 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9189 6.0067 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9777 2.8445 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6682 1.2845 -3.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5856 4.0480 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 -1.5357 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3226 -1.9550 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7208 -3.4436 2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0246 -5.6258 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8163 -5.5027 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6193 -7.7713 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3052 -10.2160 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7005 -9.5273 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0095 -6.4887 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 -8.2367 3.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 -8.9697 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4351 0.7725 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7541 0.9066 -4.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 2.7700 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4480 4.0954 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8375 3.5095 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3926 2.6697 -0.1415 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
54 57 1 0 0 0 0
49 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
61 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 2 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 2 0 0 0 0
37 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
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 2 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 2 0 0 0 0
91 92 1 0 0 0 0
91 93 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
96 98 1 0 0 0 0
95 99 1 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
15102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
104106 1 0 0 0 0
103107 1 0 0 0 0
107108 1 0 0 0 0
107109 1 0 0 0 0
109110 1 0 0 0 0
109 14 1 0 0 0 0
22 17 2 0 0 0 0
29 24 1 0 0 0 0
100 33 1 0 0 0 0
57 18 1 0 0 0 0
70 64 1 0 0 0 0
79 72 1 0 0 0 0
86 80 1 0 0 0 0
94 87 1 0 0 0 0
41 20 1 0 0 0 0
78 45 1 0 0 0 0
56 51 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
2114 1 0 0 0 0
2115 1 0 0 0 0
3116 1 0 0 0 0
3117 1 0 0 0 0
4118 1 0 0 0 0
4119 1 0 0 0 0
5120 1 0 0 0 0
5121 1 0 0 0 0
6122 1 0 0 0 0
6123 1 0 0 0 0
7124 1 0 0 0 0
7125 1 0 0 0 0
8126 1 0 0 0 0
8127 1 0 0 0 0
9128 1 0 0 0 0
9129 1 0 0 0 0
10130 1 0 0 0 0
10131 1 0 0 0 0
13132 1 0 0 0 0
14133 1 1 0 0 0
15134 1 6 0 0 0
19135 1 0 0 0 0
21136 1 0 0 0 0
25137 1 0 0 0 0
26138 1 0 0 0 0
28139 1 0 0 0 0
31140 1 6 0 0 0
32141 1 0 0 0 0
33142 1 6 0 0 0
34143 1 0 0 0 0
37144 1 6 0 0 0
38145 1 0 0 0 0
41146 1 1 0 0 0
42147 1 0 0 0 0
45148 1 1 0 0 0
46149 1 0 0 0 0
49150 1 1 0 0 0
50151 1 0 0 0 0
50152 1 0 0 0 0
52153 1 0 0 0 0
53154 1 0 0 0 0
55155 1 0 0 0 0
56156 1 0 0 0 0
58157 1 0 0 0 0
61158 1 6 0 0 0
62159 1 0 0 0 0
63160 1 0 0 0 0
63161 1 0 0 0 0
63162 1 0 0 0 0
65163 1 0 0 0 0
66164 1 0 0 0 0
68165 1 0 0 0 0
70166 1 0 0 0 0
73167 1 0 0 0 0
75168 1 0 0 0 0
79169 1 0 0 0 0
81170 1 0 0 0 0
82171 1 0 0 0 0
84172 1 0 0 0 0
86173 1 0 0 0 0
89174 1 0 0 0 0
90175 1 0 0 0 0
92176 1 0 0 0 0
93177 1 0 0 0 0
95178 1 1 0 0 0
98179 1 0 0 0 0
99180 1 0 0 0 0
103181 1 1 0 0 0
106182 1 0 0 0 0
107183 1 1 0 0 0
108184 1 0 0 0 0
109185 1 1 0 0 0
110186 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004617
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])O[C@]([H])(OC2=C3OC4=C([H])C([H])=C(C([H])=C4Cl)[C@@]([H])(O[H])[C@]4([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]5([H])N([H])C(=O)[C@@]6([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C7=C([H])C([H])=C(O[H])C(OC8=C([H])C(O[H])=C(Cl)C6=C8[H])=C7[H])C([H])([H])C6=C([H])C([H])=C(OC2=C([H])C5=C3[H])C([H])=C6[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C2[C@]([H])(N([H])C4=O)C(=O)O[H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C76H76Cl2N8O24/c1-3-4-5-6-7-8-9-10-11-53(92)81-62-64(94)65(95)67(75(104)105)110-76(62)109-66-51-26-36-27-52(66)108-49-21-16-35(24-43(49)77)63(93)61-73(101)85-60(74(102)103)41-28-37(87)29-47(90)54(41)40-23-33(14-19-45(40)88)57(70(98)86-61)82-71(99)58(36)83-72(100)59-42-30-39(31-48(91)55(42)78)107-50-25-34(15-20-46(50)89)56(79-2)69(97)80-44(68(96)84-59)22-32-12-17-38(106-51)18-13-32/h12-21,23-31,44,56-65,67,76,79,87-91,93-95H,3-11,22H2,1-2H3,(H,80,97)(H,81,92)(H,82,99)(H,83,100)(H,84,96)(H,85,101)(H,86,98)(H,102,103)(H,104,105)/t44-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,67-,76+/m1/s1
> <INCHI_KEY>
GXCQQHJHUPWIIR-DDTRUKMISA-N
> <FORMULA>
C76H76Cl2N8O24
> <MOLECULAR_WEIGHT>
1556.38
> <EXACT_MASS>
1554.4349508
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
186
> <JCHEM_AVERAGE_POLARIZABILITY>
158.78260802925394
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,19R,22R,34S,37R,40R,52S)-64-{[(2R,4R,5R,6R)-6-carboxy-4,5-dihydroxy-3-undecanamidooxan-2-yl]oxy}-32,65-dichloro-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid
> <ALOGPS_LOGP>
3.60
> <JCHEM_LOGP>
2.7961764547804675
> <ALOGPS_LOGS>
-4.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.17049202110566
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.363251841154612
> <JCHEM_PKA_STRONGEST_BASIC>
7.046005816351907
> <JCHEM_POLAR_SURFACE_AREA>
498.3200000000001
> <JCHEM_REFRACTIVITY>
384.49140000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.49e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,19R,22R,34S,37R,40R,52S)-64-{[(2R,4R,5R,6R)-6-carboxy-4,5-dihydroxy-3-undecanamidooxan-2-yl]oxy}-32,65-dichloro-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004617 (Demannosyl-A40926)
RDKit 3D
186197 0 0 0 0 0 0 0 0999 V2000
14.5108 -3.0640 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1450 -2.5610 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1591 -2.6622 -1.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7406 -2.3523 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2967 -1.0251 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6449 -0.7750 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2612 0.6327 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6180 0.7054 2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8695 -0.1091 3.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4688 0.3228 3.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4626 0.2455 2.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5138 -0.7980 1.4069 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4685 1.1851 1.9768 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3602 1.4000 1.1512 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6808 0.2719 0.4865 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4399 0.0272 1.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1817 0.1157 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3948 1.2309 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 1.3358 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 0.2609 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4790 -0.8897 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 -0.9408 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6360 -2.0965 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 -3.3610 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0905 -3.8490 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 -5.0222 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3058 -5.7354 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1175 -5.2689 -1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 -4.0905 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8414 -3.8528 -3.1149 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6701 -6.8891 -0.9250 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2091 -7.4648 0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 -6.5409 -1.8027 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9464 -5.2292 -2.3491 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 -4.1856 -2.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2154 -4.0329 -3.8573 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -3.1173 -1.8215 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5515 -2.4771 -0.8905 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2855 -1.2556 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4458 -1.2329 0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8665 0.0800 -0.8442 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3733 0.7768 -1.9590 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0259 2.0381 -1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0667 2.6462 -3.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6564 2.7495 -0.8539 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2504 4.1557 -1.0639 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6578 5.1716 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 5.3069 -0.7132 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1404 6.1097 0.6981 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0715 6.3296 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9501 5.3729 1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1370 4.1821 2.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 3.1936 2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0331 3.4138 1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 4.5885 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 5.5872 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9727 2.2697 1.5699 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4692 7.4338 0.1108 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2809 8.4856 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 9.4002 1.3067 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6802 8.8428 0.2648 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9419 10.0646 1.0769 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1737 11.1899 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7783 7.8679 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9389 8.4864 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1091 7.8368 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1109 6.4803 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3110 5.8137 1.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9996 5.8506 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8220 6.5156 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2490 4.4409 0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3314 3.5895 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8896 2.8389 -1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1438 2.0005 -2.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7013 1.2480 -3.1280 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7584 1.9631 -1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9306 0.7901 -2.8447 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1878 2.7074 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9650 3.5382 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6858 -3.5959 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0962 -2.5601 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0204 -2.7660 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5295 -4.0451 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4432 -4.1944 2.0257 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1312 -5.0870 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2038 -4.8499 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6568 -6.4005 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0134 -6.5309 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8367 -5.4399 0.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5513 -7.7370 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7253 -8.7913 1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2355 -10.0104 1.9874 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3672 -8.6802 1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8167 -7.5089 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3140 -7.4825 0.6635 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8026 -8.4030 1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1214 -9.3702 1.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1054 -8.1419 3.0838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7647 -7.8956 -0.5580 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0622 -7.3335 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6636 -7.5928 -2.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 0.4221 -0.8934 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4500 1.1453 -1.4989 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3712 0.9383 -2.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4765 0.2276 -3.4791 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2802 1.5198 -3.8349 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1857 2.5848 -1.0719 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9786 3.4149 -1.8603 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4801 2.6965 0.3854 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8149 3.1856 0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5908 -2.7123 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3324 -2.6665 -0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4651 -4.1448 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4416 -1.4677 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9877 -3.1092 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5383 -1.9922 -2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2742 -3.7297 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3122 -3.1839 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1374 -2.5522 -2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1751 -0.9075 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7173 -0.1831 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6961 -0.9235 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9938 -1.4779 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9358 1.3416 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2502 0.8889 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7379 0.5474 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4992 1.7887 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9494 -1.2110 2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3901 0.0311 4.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5348 1.3555 3.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0828 -0.2987 4.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5917 2.0734 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5307 1.6928 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2636 -0.6609 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 2.3303 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1885 -1.6290 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9548 -3.4860 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2512 -5.1604 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3171 -5.6541 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1263 -7.7677 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5835 -7.9485 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 -7.1164 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9585 -4.9574 -2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7315 -2.2741 -2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9170 -3.3017 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4018 0.6408 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 0.2507 -2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2868 2.2760 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5145 4.4341 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 5.7623 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6733 6.5010 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 7.4230 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 3.7619 3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4176 2.3374 3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1061 4.9359 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5975 6.4860 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8800 7.5638 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7841 9.3562 -0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9360 9.8563 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7776 12.0643 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4064 10.9677 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5747 11.5398 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9523 9.5749 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9713 8.3432 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3828 4.8271 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9189 6.0067 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9777 2.8445 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6682 1.2845 -3.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5856 4.0480 0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6964 -1.5357 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3226 -1.9550 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7208 -3.4436 2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0246 -5.6258 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8163 -5.5027 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6193 -7.7713 1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3052 -10.2160 2.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7005 -9.5273 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0095 -6.4887 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 -8.2367 3.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9300 -8.9697 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4351 0.7725 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7541 0.9066 -4.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 2.7700 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4480 4.0954 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8375 3.5095 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3926 2.6697 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
27 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
54 57 1 0
49 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
61 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
67 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 2 0
73 74 1 0
74 75 1 0
74 76 2 0
76 77 1 0
76 78 1 0
78 79 2 0
37 80 1 0
80 81 2 0
81 82 1 0
82 83 2 0
83 84 1 0
83 85 1 0
85 86 2 0
85 87 1 0
87 88 2 0
88 89 1 0
88 90 1 0
90 91 2 0
91 92 1 0
91 93 1 0
93 94 2 0
94 95 1 0
95 96 1 0
96 97 2 0
96 98 1 0
95 99 1 0
99100 1 0
100101 2 0
15102 1 0
102103 1 0
103104 1 0
104105 2 0
104106 1 0
103107 1 0
107108 1 0
107109 1 0
109110 1 0
109 14 1 0
22 17 2 0
29 24 1 0
100 33 1 0
57 18 1 0
70 64 1 0
79 72 1 0
86 80 1 0
94 87 1 0
41 20 1 0
78 45 1 0
56 51 1 0
1111 1 0
1112 1 0
1113 1 0
2114 1 0
2115 1 0
3116 1 0
3117 1 0
4118 1 0
4119 1 0
5120 1 0
5121 1 0
6122 1 0
6123 1 0
7124 1 0
7125 1 0
8126 1 0
8127 1 0
9128 1 0
9129 1 0
10130 1 0
10131 1 0
13132 1 0
14133 1 1
15134 1 6
19135 1 0
21136 1 0
25137 1 0
26138 1 0
28139 1 0
31140 1 6
32141 1 0
33142 1 6
34143 1 0
37144 1 6
38145 1 0
41146 1 1
42147 1 0
45148 1 1
46149 1 0
49150 1 1
50151 1 0
50152 1 0
52153 1 0
53154 1 0
55155 1 0
56156 1 0
58157 1 0
61158 1 6
62159 1 0
63160 1 0
63161 1 0
63162 1 0
65163 1 0
66164 1 0
68165 1 0
70166 1 0
73167 1 0
75168 1 0
79169 1 0
81170 1 0
82171 1 0
84172 1 0
86173 1 0
89174 1 0
90175 1 0
92176 1 0
93177 1 0
95178 1 1
98179 1 0
99180 1 0
103181 1 1
106182 1 0
107183 1 1
108184 1 0
109185 1 1
110186 1 0
M END
PDB for NP0004617 (Demannosyl-A40926)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 14.511 -3.064 -1.471 0.00 0.00 C+0 HETATM 2 C UNK 0 13.145 -2.561 -0.871 0.00 0.00 C+0 HETATM 3 C UNK 0 12.159 -2.662 -1.954 0.00 0.00 C+0 HETATM 4 C UNK 0 10.741 -2.352 -1.776 0.00 0.00 C+0 HETATM 5 C UNK 0 10.297 -1.025 -1.296 0.00 0.00 C+0 HETATM 6 C UNK 0 10.645 -0.775 0.125 0.00 0.00 C+0 HETATM 7 C UNK 0 10.261 0.633 0.594 0.00 0.00 C+0 HETATM 8 C UNK 0 10.618 0.705 2.031 0.00 0.00 C+0 HETATM 9 C UNK 0 9.870 -0.109 3.020 0.00 0.00 C+0 HETATM 10 C UNK 0 8.469 0.323 3.227 0.00 0.00 C+0 HETATM 11 C UNK 0 7.463 0.246 2.188 0.00 0.00 C+0 HETATM 12 O UNK 0 7.514 -0.798 1.407 0.00 0.00 O+0 HETATM 13 N UNK 0 6.468 1.185 1.977 0.00 0.00 N+0 HETATM 14 C UNK 0 5.360 1.400 1.151 0.00 0.00 C+0 HETATM 15 C UNK 0 4.681 0.272 0.487 0.00 0.00 C+0 HETATM 16 O UNK 0 3.440 0.027 1.143 0.00 0.00 O+0 HETATM 17 C UNK 0 2.182 0.116 0.544 0.00 0.00 C+0 HETATM 18 C UNK 0 1.395 1.231 0.709 0.00 0.00 C+0 HETATM 19 C UNK 0 0.149 1.336 0.124 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.305 0.261 -0.637 0.00 0.00 C+0 HETATM 21 C UNK 0 0.479 -0.890 -0.846 0.00 0.00 C+0 HETATM 22 C UNK 0 1.715 -0.941 -0.230 0.00 0.00 C+0 HETATM 23 O UNK 0 2.636 -2.096 -0.286 0.00 0.00 O+0 HETATM 24 C UNK 0 1.881 -3.361 -0.436 0.00 0.00 C+0 HETATM 25 C UNK 0 1.091 -3.849 0.555 0.00 0.00 C+0 HETATM 26 C UNK 0 0.295 -5.022 0.442 0.00 0.00 C+0 HETATM 27 C UNK 0 0.306 -5.735 -0.730 0.00 0.00 C+0 HETATM 28 C UNK 0 1.117 -5.269 -1.747 0.00 0.00 C+0 HETATM 29 C UNK 0 1.896 -4.090 -1.592 0.00 0.00 C+0 HETATM 30 Cl UNK 0 2.841 -3.853 -3.115 0.00 0.00 Cl+0 HETATM 31 C UNK 0 -0.670 -6.889 -0.925 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.209 -7.465 0.185 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.850 -6.541 -1.803 0.00 0.00 C+0 HETATM 34 N UNK 0 -1.946 -5.229 -2.349 0.00 0.00 N+0 HETATM 35 C UNK 0 -2.813 -4.186 -2.585 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.215 -4.033 -3.857 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.479 -3.117 -1.821 0.00 0.00 C+0 HETATM 38 N UNK 0 -2.551 -2.477 -0.891 0.00 0.00 N+0 HETATM 39 C UNK 0 -2.285 -1.256 -0.410 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.446 -1.233 0.940 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.867 0.080 -0.844 0.00 0.00 C+0 HETATM 42 N UNK 0 -2.373 0.777 -1.959 0.00 0.00 N+0 HETATM 43 C UNK 0 -3.026 2.038 -1.974 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.067 2.646 -3.107 0.00 0.00 O+0 HETATM 45 C UNK 0 -3.656 2.749 -0.854 0.00 0.00 C+0 HETATM 46 N UNK 0 -3.250 4.156 -1.064 0.00 0.00 N+0 HETATM 47 C UNK 0 -2.658 5.172 -0.346 0.00 0.00 C+0 HETATM 48 O UNK 0 -1.385 5.307 -0.713 0.00 0.00 O+0 HETATM 49 C UNK 0 -3.140 6.110 0.698 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.071 6.330 1.775 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.950 5.373 1.877 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.137 4.182 2.524 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.090 3.194 2.410 0.00 0.00 C+0 HETATM 54 C UNK 0 1.033 3.414 1.690 0.00 0.00 C+0 HETATM 55 C UNK 0 1.234 4.588 1.071 0.00 0.00 C+0 HETATM 56 C UNK 0 0.211 5.587 1.172 0.00 0.00 C+0 HETATM 57 O UNK 0 1.973 2.270 1.570 0.00 0.00 O+0 HETATM 58 N UNK 0 -3.469 7.434 0.111 0.00 0.00 N+0 HETATM 59 C UNK 0 -4.281 8.486 0.518 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.717 9.400 1.307 0.00 0.00 O+0 HETATM 61 C UNK 0 -5.680 8.843 0.265 0.00 0.00 C+0 HETATM 62 N UNK 0 -5.942 10.065 1.077 0.00 0.00 N+0 HETATM 63 C UNK 0 -5.174 11.190 0.688 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.778 7.868 0.459 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.939 8.486 0.991 0.00 0.00 C+0 HETATM 66 C UNK 0 -9.109 7.837 1.283 0.00 0.00 C+0 HETATM 67 C UNK 0 -9.111 6.480 1.026 0.00 0.00 C+0 HETATM 68 O UNK 0 -10.311 5.814 1.325 0.00 0.00 O+0 HETATM 69 C UNK 0 -8.000 5.851 0.507 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.822 6.516 0.212 0.00 0.00 C+0 HETATM 71 O UNK 0 -8.249 4.441 0.344 0.00 0.00 O+0 HETATM 72 C UNK 0 -7.331 3.590 -0.327 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.890 2.839 -1.333 0.00 0.00 C+0 HETATM 74 C UNK 0 -7.144 2.001 -2.118 0.00 0.00 C+0 HETATM 75 O UNK 0 -7.701 1.248 -3.128 0.00 0.00 O+0 HETATM 76 C UNK 0 -5.758 1.963 -1.823 0.00 0.00 C+0 HETATM 77 Cl UNK 0 -4.931 0.790 -2.845 0.00 0.00 Cl+0 HETATM 78 C UNK 0 -5.188 2.707 -0.820 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.965 3.538 -0.030 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.686 -3.596 -1.011 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.096 -2.560 -0.141 0.00 0.00 C+0 HETATM 82 C UNK 0 -6.020 -2.766 0.866 0.00 0.00 C+0 HETATM 83 C UNK 0 -6.529 -4.045 0.989 0.00 0.00 C+0 HETATM 84 O UNK 0 -7.443 -4.194 2.026 0.00 0.00 O+0 HETATM 85 C UNK 0 -6.131 -5.087 0.125 0.00 0.00 C+0 HETATM 86 C UNK 0 -5.204 -4.850 -0.898 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.657 -6.401 0.595 0.00 0.00 C+0 HETATM 88 C UNK 0 -8.013 -6.531 0.831 0.00 0.00 C+0 HETATM 89 O UNK 0 -8.837 -5.440 0.589 0.00 0.00 O+0 HETATM 90 C UNK 0 -8.551 -7.737 1.297 0.00 0.00 C+0 HETATM 91 C UNK 0 -7.725 -8.791 1.519 0.00 0.00 C+0 HETATM 92 O UNK 0 -8.236 -10.010 1.987 0.00 0.00 O+0 HETATM 93 C UNK 0 -6.367 -8.680 1.286 0.00 0.00 C+0 HETATM 94 C UNK 0 -5.817 -7.509 0.830 0.00 0.00 C+0 HETATM 95 C UNK 0 -4.314 -7.482 0.664 0.00 0.00 C+0 HETATM 96 C UNK 0 -3.803 -8.403 1.768 0.00 0.00 C+0 HETATM 97 O UNK 0 -3.121 -9.370 1.445 0.00 0.00 O+0 HETATM 98 O UNK 0 -4.105 -8.142 3.084 0.00 0.00 O+0 HETATM 99 N UNK 0 -3.765 -7.896 -0.558 0.00 0.00 N+0 HETATM 100 C UNK 0 -3.062 -7.333 -1.613 0.00 0.00 C+0 HETATM 101 O UNK 0 -3.664 -7.593 -2.793 0.00 0.00 O+0 HETATM 102 O UNK 0 4.427 0.422 -0.893 0.00 0.00 O+0 HETATM 103 C UNK 0 5.450 1.145 -1.499 0.00 0.00 C+0 HETATM 104 C UNK 0 5.371 0.938 -2.956 0.00 0.00 C+0 HETATM 105 O UNK 0 4.476 0.228 -3.479 0.00 0.00 O+0 HETATM 106 O UNK 0 6.280 1.520 -3.835 0.00 0.00 O+0 HETATM 107 C UNK 0 5.186 2.585 -1.072 0.00 0.00 C+0 HETATM 108 O UNK 0 5.979 3.415 -1.860 0.00 0.00 O+0 HETATM 109 C UNK 0 5.480 2.696 0.385 0.00 0.00 C+0 HETATM 110 O UNK 0 6.815 3.186 0.474 0.00 0.00 O+0 HETATM 111 H UNK 0 14.591 -2.712 -2.510 0.00 0.00 H+0 HETATM 112 H UNK 0 15.332 -2.667 -0.857 0.00 0.00 H+0 HETATM 113 H UNK 0 14.465 -4.145 -1.488 0.00 0.00 H+0 HETATM 114 H UNK 0 13.442 -1.468 -0.700 0.00 0.00 H+0 HETATM 115 H UNK 0 12.988 -3.109 0.038 0.00 0.00 H+0 HETATM 116 H UNK 0 12.538 -1.992 -2.801 0.00 0.00 H+0 HETATM 117 H UNK 0 12.274 -3.730 -2.381 0.00 0.00 H+0 HETATM 118 H UNK 0 10.312 -3.184 -1.099 0.00 0.00 H+0 HETATM 119 H UNK 0 10.137 -2.552 -2.725 0.00 0.00 H+0 HETATM 120 H UNK 0 9.175 -0.908 -1.368 0.00 0.00 H+0 HETATM 121 H UNK 0 10.717 -0.183 -1.902 0.00 0.00 H+0 HETATM 122 H UNK 0 11.696 -0.924 0.377 0.00 0.00 H+0 HETATM 123 H UNK 0 9.994 -1.478 0.731 0.00 0.00 H+0 HETATM 124 H UNK 0 10.936 1.342 0.030 0.00 0.00 H+0 HETATM 125 H UNK 0 9.250 0.889 0.326 0.00 0.00 H+0 HETATM 126 H UNK 0 11.738 0.547 2.155 0.00 0.00 H+0 HETATM 127 H UNK 0 10.499 1.789 2.394 0.00 0.00 H+0 HETATM 128 H UNK 0 9.949 -1.211 2.833 0.00 0.00 H+0 HETATM 129 H UNK 0 10.390 0.031 4.011 0.00 0.00 H+0 HETATM 130 H UNK 0 8.535 1.355 3.686 0.00 0.00 H+0 HETATM 131 H UNK 0 8.083 -0.299 4.117 0.00 0.00 H+0 HETATM 132 H UNK 0 6.592 2.073 2.677 0.00 0.00 H+0 HETATM 133 H UNK 0 4.531 1.693 1.963 0.00 0.00 H+0 HETATM 134 H UNK 0 5.264 -0.661 0.522 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.427 2.330 0.111 0.00 0.00 H+0 HETATM 136 H UNK 0 0.189 -1.629 -1.686 0.00 0.00 H+0 HETATM 137 H UNK 0 0.955 -3.486 1.620 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.251 -5.160 1.427 0.00 0.00 H+0 HETATM 139 H UNK 0 1.317 -5.654 -2.784 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.126 -7.768 -1.387 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.584 -7.949 0.752 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.392 -7.116 -2.773 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.959 -4.957 -2.773 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.732 -2.274 -2.468 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.917 -3.302 -0.486 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.402 0.641 0.039 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.199 0.251 -2.882 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.287 2.276 0.039 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.515 4.434 -2.102 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.060 5.762 1.184 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.673 6.501 2.726 0.00 0.00 H+0 HETATM 152 H UNK 0 -1.825 7.423 1.627 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.963 3.762 3.168 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.418 2.337 3.060 0.00 0.00 H+0 HETATM 155 H UNK 0 2.106 4.936 0.462 0.00 0.00 H+0 HETATM 156 H UNK 0 0.598 6.486 0.605 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.880 7.564 -0.793 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.784 9.356 -0.782 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.936 9.856 2.085 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.778 12.064 0.350 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.406 10.968 -0.100 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.575 11.540 1.582 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.952 9.575 1.193 0.00 0.00 H+0 HETATM 164 H UNK 0 -9.971 8.343 1.683 0.00 0.00 H+0 HETATM 165 H UNK 0 -10.383 4.827 1.158 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.919 6.007 -0.239 0.00 0.00 H+0 HETATM 167 H UNK 0 -8.978 2.845 -1.577 0.00 0.00 H+0 HETATM 168 H UNK 0 -8.668 1.285 -3.351 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.586 4.048 0.922 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.696 -1.536 -0.298 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.323 -1.955 1.519 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.721 -3.444 2.626 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.025 -5.626 -1.710 0.00 0.00 H+0 HETATM 174 H UNK 0 -9.816 -5.503 0.733 0.00 0.00 H+0 HETATM 175 H UNK 0 -9.619 -7.771 1.458 0.00 0.00 H+0 HETATM 176 H UNK 0 -8.305 -10.216 2.977 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.700 -9.527 1.453 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.010 -6.489 1.020 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.328 -8.237 3.756 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.930 -8.970 -0.753 0.00 0.00 H+0 HETATM 181 H UNK 0 6.435 0.773 -1.162 0.00 0.00 H+0 HETATM 182 H UNK 0 6.754 0.907 -4.479 0.00 0.00 H+0 HETATM 183 H UNK 0 4.096 2.770 -1.251 0.00 0.00 H+0 HETATM 184 H UNK 0 6.448 4.095 -1.307 0.00 0.00 H+0 HETATM 185 H UNK 0 4.838 3.510 0.818 0.00 0.00 H+0 HETATM 186 H UNK 0 7.393 2.670 -0.142 0.00 0.00 H+0 CONECT 1 2 111 112 113 CONECT 2 1 3 114 115 CONECT 3 2 4 116 117 CONECT 4 3 5 118 119 CONECT 5 4 6 120 121 CONECT 6 5 7 122 123 CONECT 7 6 8 124 125 CONECT 8 7 9 126 127 CONECT 9 8 10 128 129 CONECT 10 9 11 130 131 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 132 CONECT 14 13 15 109 133 CONECT 15 14 16 102 134 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 57 CONECT 19 18 20 135 CONECT 20 19 21 41 CONECT 21 20 22 136 CONECT 22 21 23 17 CONECT 23 22 24 CONECT 24 23 25 29 CONECT 25 24 26 137 CONECT 26 25 27 138 CONECT 27 26 28 31 CONECT 28 27 29 139 CONECT 29 28 30 24 CONECT 30 29 CONECT 31 27 32 33 140 CONECT 32 31 141 CONECT 33 31 34 100 142 CONECT 34 33 35 143 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 80 144 CONECT 38 37 39 145 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 20 146 CONECT 42 41 43 147 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 78 148 CONECT 46 45 47 149 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 58 150 CONECT 50 49 51 151 152 CONECT 51 50 52 56 CONECT 52 51 53 153 CONECT 53 52 54 154 CONECT 54 53 55 57 CONECT 55 54 56 155 CONECT 56 55 51 156 CONECT 57 54 18 CONECT 58 49 59 157 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 64 158 CONECT 62 61 63 159 CONECT 63 62 160 161 162 CONECT 64 61 65 70 CONECT 65 64 66 163 CONECT 66 65 67 164 CONECT 67 66 68 69 CONECT 68 67 165 CONECT 69 67 70 71 CONECT 70 69 64 166 CONECT 71 69 72 CONECT 72 71 73 79 CONECT 73 72 74 167 CONECT 74 73 75 76 CONECT 75 74 168 CONECT 76 74 77 78 CONECT 77 76 CONECT 78 76 79 45 CONECT 79 78 72 169 CONECT 80 37 81 86 CONECT 81 80 82 170 CONECT 82 81 83 171 CONECT 83 82 84 85 CONECT 84 83 172 CONECT 85 83 86 87 CONECT 86 85 80 173 CONECT 87 85 88 94 CONECT 88 87 89 90 CONECT 89 88 174 CONECT 90 88 91 175 CONECT 91 90 92 93 CONECT 92 91 176 CONECT 93 91 94 177 CONECT 94 93 95 87 CONECT 95 94 96 99 178 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 179 CONECT 99 95 100 180 CONECT 100 99 101 33 CONECT 101 100 CONECT 102 15 103 CONECT 103 102 104 107 181 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 182 CONECT 107 103 108 109 183 CONECT 108 107 184 CONECT 109 107 110 14 185 CONECT 110 109 186 CONECT 111 1 CONECT 112 1 CONECT 113 1 CONECT 114 2 CONECT 115 2 CONECT 116 3 CONECT 117 3 CONECT 118 4 CONECT 119 4 CONECT 120 5 CONECT 121 5 CONECT 122 6 CONECT 123 6 CONECT 124 7 CONECT 125 7 CONECT 126 8 CONECT 127 8 CONECT 128 9 CONECT 129 9 CONECT 130 10 CONECT 131 10 CONECT 132 13 CONECT 133 14 CONECT 134 15 CONECT 135 19 CONECT 136 21 CONECT 137 25 CONECT 138 26 CONECT 139 28 CONECT 140 31 CONECT 141 32 CONECT 142 33 CONECT 143 34 CONECT 144 37 CONECT 145 38 CONECT 146 41 CONECT 147 42 CONECT 148 45 CONECT 149 46 CONECT 150 49 CONECT 151 50 CONECT 152 50 CONECT 153 52 CONECT 154 53 CONECT 155 55 CONECT 156 56 CONECT 157 58 CONECT 158 61 CONECT 159 62 CONECT 160 63 CONECT 161 63 CONECT 162 63 CONECT 163 65 CONECT 164 66 CONECT 165 68 CONECT 166 70 CONECT 167 73 CONECT 168 75 CONECT 169 79 CONECT 170 81 CONECT 171 82 CONECT 172 84 CONECT 173 86 CONECT 174 89 CONECT 175 90 CONECT 176 92 CONECT 177 93 CONECT 178 95 CONECT 179 98 CONECT 180 99 CONECT 181 103 CONECT 182 106 CONECT 183 107 CONECT 184 108 CONECT 185 109 CONECT 186 110 MASTER 0 0 0 0 0 0 0 0 186 0 394 0 END SMILES for NP0004617 (Demannosyl-A40926)[H]OC(=O)[C@]1([H])O[C@]([H])(OC2=C3OC4=C([H])C([H])=C(C([H])=C4Cl)[C@@]([H])(O[H])[C@]4([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]5([H])N([H])C(=O)[C@@]6([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C7=C([H])C([H])=C(O[H])C(OC8=C([H])C(O[H])=C(Cl)C6=C8[H])=C7[H])C([H])([H])C6=C([H])C([H])=C(OC2=C([H])C5=C3[H])C([H])=C6[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[H])C([H])=C(O[H])C([H])=C2[C@]([H])(N([H])C4=O)C(=O)O[H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0004617 (Demannosyl-A40926)InChI=1S/C76H76Cl2N8O24/c1-3-4-5-6-7-8-9-10-11-53(92)81-62-64(94)65(95)67(75(104)105)110-76(62)109-66-51-26-36-27-52(66)108-49-21-16-35(24-43(49)77)63(93)61-73(101)85-60(74(102)103)41-28-37(87)29-47(90)54(41)40-23-33(14-19-45(40)88)57(70(98)86-61)82-71(99)58(36)83-72(100)59-42-30-39(31-48(91)55(42)78)107-50-25-34(15-20-46(50)89)56(79-2)69(97)80-44(68(96)84-59)22-32-12-17-38(106-51)18-13-32/h12-21,23-31,44,56-65,67,76,79,87-91,93-95H,3-11,22H2,1-2H3,(H,80,97)(H,81,92)(H,82,99)(H,83,100)(H,84,96)(H,85,101)(H,86,98)(H,102,103)(H,104,105)/t44-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,67-,76+/m1/s1 3D Structure for NP0004617 (Demannosyl-A40926) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C76H76Cl2N8O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1556.3800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1554.43495 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,19R,22R,34S,37R,40R,52S)-64-{[(2R,4R,5R,6R)-6-carboxy-4,5-dihydroxy-3-undecanamidooxan-2-yl]oxy}-32,65-dichloro-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,19R,22R,34S,37R,40R,52S)-64-{[(2R,4R,5R,6R)-6-carboxy-4,5-dihydroxy-3-undecanamidooxan-2-yl]oxy}-32,65-dichloro-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2^{3,6}.2^{14,17}.2^{19,34}.1^{8,12}.1^{23,27}.1^{29,33}.1^{41,45}.0^{10,37}.0^{46,51}]hexahexaconta-3,5,8(64),9,11,14,16,23,25,27(61),29,31,33(60),41,43,45(57),46,48,50,62,65-henicosaene-52-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC(=O)NC1C(O)C(O)C(OC1OC1=C2OC3=C(Cl)C=C(C=C3)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](CC6=CC=C(OC1=CC4=C2)C=C6)NC(=O)[C@H](NC)C1=CC(OC2=CC(O)=C(Cl)C5=C2)=C(O)C=C1)C1=CC(=C(O)C=C1)C1=C(O)C=C(O)C=C1[C@H](NC3=O)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H76Cl2N8O24/c1-3-4-5-6-7-8-9-10-11-53(92)81-62-64(94)65(95)67(75(104)105)110-76(62)109-66-51-26-36-27-52(66)108-49-21-16-35(24-43(49)77)63(93)61-73(101)85-60(74(102)103)41-28-37(87)29-47(90)54(41)40-23-33(14-19-45(40)88)57(70(98)86-61)82-71(99)58(36)83-72(100)59-42-30-39(31-48(91)55(42)78)107-50-25-34(15-20-46(50)89)56(79-2)69(97)80-44(68(96)84-59)22-32-12-17-38(106-51)18-13-32/h12-21,23-31,44,56-65,67,76,79,87-91,93-95H,3-11,22H2,1-2H3,(H,80,97)(H,81,92)(H,82,99)(H,83,100)(H,84,96)(H,85,101)(H,86,98)(H,102,103)(H,104,105)/t44-,56-,57-,58-,59+,60+,61+,62?,63-,64?,65?,67?,76?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GXCQQHJHUPWIIR-DDTRUKMISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA015961 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445298 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587529 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
