Showing NP-Card for Maltacine B1a (NP0005702)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:52:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:52:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005702 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Maltacine B1a | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Maltacine B1a is found in Bacillus. Maltacine B1a was first documented in 2005 (PMID: 15724270). Based on a literature review very few articles have been published on Maltacine B1a. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005702 (Maltacine B1a)
Mrv1652307012118043D
211215 0 0 0 0 999 V2000
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67175 1 0 0 0 0
68176 1 0 0 0 0
71177 1 1 0 0 0
72178 1 0 0 0 0
75179 1 6 0 0 0
76180 1 0 0 0 0
76181 1 0 0 0 0
78182 1 0 0 0 0
79183 1 0 0 0 0
81184 1 0 0 0 0
82185 1 0 0 0 0
83186 1 0 0 0 0
84187 1 0 0 0 0
87188 1 6 0 0 0
88189 1 0 0 0 0
88190 1 0 0 0 0
89191 1 0 0 0 0
89192 1 0 0 0 0
91193 1 0 0 0 0
91194 1 0 0 0 0
93195 1 0 0 0 0
96196 1 1 0 0 0
97197 1 0 0 0 0
97198 1 0 0 0 0
98199 1 0 0 0 0
98200 1 0 0 0 0
99201 1 0 0 0 0
99202 1 0 0 0 0
100203 1 0 0 0 0
101204 1 0 0 0 0
101205 1 0 0 0 0
102206 1 0 0 0 0
102207 1 0 0 0 0
103208 1 0 0 0 0
103209 1 0 0 0 0
104210 1 0 0 0 0
104211 1 0 0 0 0
M END
3D MOL for NP0005702 (Maltacine B1a)
RDKit 3D
211215 0 0 0 0 0 0 0 0999 V2000
0.6772 7.0484 1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5210 7.4226 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4531 6.7011 -0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1701 7.1989 -1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3355 5.1893 -0.4828 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2277 4.5353 -1.4140 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5839 4.2559 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2508 4.2301 -2.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3755 3.9747 -0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5631 4.8155 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2095 6.2606 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9169 6.8991 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 8.2346 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5751 8.9911 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2724 10.3568 0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8632 8.3835 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1712 7.0472 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5609 2.5458 0.1250 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5039 1.7248 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1467 1.1787 1.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8725 1.3018 0.3060 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6021 2.3077 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9785 1.8156 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8801 1.5530 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1165 2.7532 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9769 2.3278 2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9091 -0.0193 -0.2653 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5205 -1.2058 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5352 -1.5269 -0.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2988 -2.1993 1.1160 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2125 -1.7853 2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3663 -1.1052 3.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6042 -1.9663 3.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1123 -2.3099 1.8684 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0965 -3.0433 0.8982 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0646 -2.9383 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9624 -2.3890 0.5007 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9016 -3.3169 -1.4025 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6991 -4.4115 -1.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1415 -4.3920 -1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9081 -3.7392 -2.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2850 -3.7952 -2.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9050 -4.5376 -1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3003 -4.5964 -1.9226 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1928 -5.2251 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8272 -5.1382 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4495 -3.5527 -1.6679 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6411 -4.6056 -1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 -5.2623 -2.3990 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 -5.1958 -0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0459 -5.3993 1.0603 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3188 -6.4644 1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 -6.0269 0.7151 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9312 -4.5099 0.3555 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3758 -4.9300 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9521 -4.7627 1.5849 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2550 -5.5352 -0.5728 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9171 -6.9965 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9896 -7.8377 0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6426 -9.2355 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5095 -9.9909 -0.4327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6603 -9.6769 0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2055 -4.8574 -1.8553 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0076 -3.7861 -2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4777 -3.7274 -3.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4022 -2.5983 -1.4396 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7784 -2.9530 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5791 -1.4275 -2.2491 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3451 -0.0897 -2.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5626 0.5509 -2.7732 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0155 0.7019 -0.8349 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1397 0.2824 -0.5151 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4920 -0.2251 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 -0.6915 0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6040 -0.1816 -1.0794 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3024 0.3722 -2.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6138 0.2866 -3.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4493 1.3402 -3.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6722 1.1909 -4.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9765 -0.0814 -4.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1853 -0.2398 -5.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1344 -1.1351 -4.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9368 -0.9344 -3.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8308 0.3681 -0.5756 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7764 -0.2623 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5933 -1.4543 0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0718 0.4346 0.6243 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1368 1.8161 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3852 2.5861 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5842 1.9365 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8796 2.3371 0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.3941 1.0195 -1.0192 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2626 0.2229 2.0183 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.7669 -0.9944 2.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0823 -1.9596 1.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9292 -1.1629 4.0101 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1265 -0.3137 4.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6112 -1.0666 5.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9664 -2.4129 5.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3213 -2.5063 4.3606 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8417 2.1688 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1867 3.1779 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5287 3.0450 1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1351 3.6705 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 3.8589 -0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0657 4.8663 -0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5949 5.5659 -1.7751 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 7.9823 2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 6.2993 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2688 6.7008 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 8.5048 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5490 7.3386 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 7.0402 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9042 8.0244 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1816 7.6999 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3457 6.4267 -2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5416 4.8369 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7917 4.1962 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6788 4.3760 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1915 4.7151 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1422 4.6618 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9389 6.3049 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3883 8.7081 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0099 11.0460 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8382 8.9965 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3990 6.6110 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6886 2.0436 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5116 1.3094 1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8294 3.1851 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0410 2.5793 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4590 2.6875 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9798 0.9585 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5683 0.7053 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8967 1.2784 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6382 3.5843 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1978 3.1065 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0101 2.9635 2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3240 -0.0540 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1239 -2.9891 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2308 -1.2828 2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0991 -2.7678 3.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5986 -0.0951 2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0770 -0.9981 4.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4512 -2.9047 3.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4239 -1.4334 3.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4101 -3.2947 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8612 -1.6714 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0711 -3.8427 1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2291 -2.3767 -1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3559 -5.3911 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3395 -4.6102 -3.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3933 -3.1582 -3.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7893 -3.2509 -3.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7859 -5.3251 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7491 -5.7975 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2463 -5.6676 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0160 -2.7278 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 -6.2646 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1444 -4.5510 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1567 -7.3831 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3324 -6.0889 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8966 -6.6878 2.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8432 -5.8987 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1430 -3.5118 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3220 -5.5819 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7350 -7.4229 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0049 -7.1440 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 -7.8025 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2508 -7.5099 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3278 -9.8422 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4961 -5.1996 -2.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7075 -2.4103 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9514 -4.0510 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5822 -2.5150 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8653 -2.5696 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7566 -0.1284 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8843 -1.3199 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5774 -0.1872 -3.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0435 1.4372 -2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1994 2.3185 -2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3566 2.0119 -4.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2385 -0.0990 -6.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3482 -2.1317 -4.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2760 -1.7749 -3.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9968 1.3937 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8451 -0.2272 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0841 1.7957 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2367 2.4199 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5328 2.7523 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3142 3.5862 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6642 1.6449 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0591 3.2829 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0154 1.0014 2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9993 -0.8746 4.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8439 0.7317 4.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9190 -0.3298 3.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7047 -1.1520 5.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4124 2.0018 1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1733 3.6338 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1690 4.5944 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4216 3.0010 1.5818 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
9 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
21 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
30 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
43 45 1 0
45 46 2 0
38 47 1 0
47 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
51 53 1 0
50 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
57 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 2 0
80 81 1 0
80 82 1 0
82 83 2 0
75 84 1 0
84 85 1 0
85 86 2 0
85 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
90 92 2 0
87 93 1 0
93 94 1 0
94 95 2 0
94 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
71101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 1 0
106107 2 0
106 5 1 0
17 11 1 0
46 40 1 0
83 77 1 0
100 96 1 0
1108 1 0
1109 1 0
1110 1 0
2111 1 0
2112 1 0
3113 1 1
4114 1 0
4115 1 0
4116 1 0
5117 1 1
6118 1 0
9119 1 1
10120 1 0
10121 1 0
12122 1 0
13123 1 0
15124 1 0
16125 1 0
17126 1 0
18127 1 0
21128 1 1
22129 1 0
22130 1 0
23131 1 0
23132 1 0
24133 1 0
24134 1 0
25135 1 0
25136 1 0
26137 1 0
27138 1 0
30139 1 1
31140 1 0
31141 1 0
32142 1 0
32143 1 0
33144 1 0
33145 1 0
34146 1 0
34147 1 0
35148 1 0
38149 1 6
39150 1 0
39151 1 0
41152 1 0
42153 1 0
44154 1 0
45155 1 0
46156 1 0
47157 1 0
50158 1 6
51159 1 1
52160 1 0
52161 1 0
52162 1 0
53163 1 0
54164 1 0
57165 1 1
58166 1 0
58167 1 0
59168 1 0
59169 1 0
62170 1 0
63171 1 0
66172 1 1
67173 1 0
67174 1 0
67175 1 0
68176 1 0
71177 1 1
72178 1 0
75179 1 6
76180 1 0
76181 1 0
78182 1 0
79183 1 0
81184 1 0
82185 1 0
83186 1 0
84187 1 0
87188 1 6
88189 1 0
88190 1 0
89191 1 0
89192 1 0
91193 1 0
91194 1 0
93195 1 0
96196 1 1
97197 1 0
97198 1 0
98199 1 0
98200 1 0
99201 1 0
99202 1 0
100203 1 0
101204 1 0
101205 1 0
102206 1 0
102207 1 0
103208 1 0
103209 1 0
104210 1 0
104211 1 0
M END
3D SDF for NP0005702 (Maltacine B1a)
Mrv1652307012118043D
211215 0 0 0 0 999 V2000
0.6772 7.0484 1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5210 7.4226 0.3861 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4531 6.7011 -0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1701 7.1989 -1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3355 5.1893 -0.4828 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2277 4.5353 -1.4140 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5839 4.2559 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2508 4.2301 -2.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3755 3.9747 -0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5631 4.8155 -0.0263 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2095 6.2606 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9169 6.8991 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 8.2346 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5751 8.9911 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2724 10.3568 0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8632 8.3835 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
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104211 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005702
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C72H104N14O21/c1-5-39(2)59-72(106)107-35-9-7-13-49(79-68(102)54(36-42-16-22-45(89)23-17-42)82-66(100)52(28-30-57(74)92)81-62(96)48-15-11-33-75-48)63(97)76-40(3)61(95)77-53(29-31-58(93)94)67(101)86-60(41(4)88)71(105)84-55(37-43-18-24-46(90)25-19-43)69(103)80-51(14-10-32-73)64(98)78-50(12-6-8-34-87)65(99)83-56(70(104)85-59)38-44-20-26-47(91)27-21-44/h16-27,39-41,48-56,59-60,75,87-91H,5-15,28-38,73H2,1-4H3,(H2,74,92)(H,76,97)(H,77,95)(H,78,98)(H,79,102)(H,80,103)(H,81,96)(H,82,100)(H,83,99)(H,84,105)(H,85,104)(H,86,101)(H,93,94)/t39-,40-,41+,48+,49+,50-,51+,52-,53-,54-,55+,56-,59-,60+/m0/s1
> <INCHI_KEY>
VRVZMVNJCUIYQB-UHFFFAOYSA-N
> <FORMULA>
C72H104N14O21
> <MOLECULAR_WEIGHT>
1501.701
> <EXACT_MASS>
1500.750046425
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
211
> <JCHEM_AVERAGE_POLARIZABILITY>
157.13186450690165
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,6S,9S,12R,15R,18R,21S,24S,27R)-12-(3-aminopropyl)-3-[(2S)-butan-2-yl]-27-[(2S)-2-[(2S)-4-carbamoyl-2-{[(2R)-pyrrolidin-2-yl]formamido}butanamido]-3-(4-hydroxyphenyl)propanamido]-9-(4-hydroxybutyl)-18-[(1R)-1-hydroxyethyl]-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclohentriacontan-21-yl]propanoic acid
> <ALOGPS_LOGP>
-1.96
> <JCHEM_LOGP>
-5.872003731255888
> <ALOGPS_LOGS>
-4.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
8.82287464748832
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6182934813723517
> <JCHEM_PKA_STRONGEST_BASIC>
10.217763720758656
> <JCHEM_POLAR_SURFACE_AREA>
565.9899999999999
> <JCHEM_REFRACTIVITY>
381.6259000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.68e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6S,9S,12R,15R,18R,21S,24S,27R)-12-(3-aminopropyl)-3-[(2S)-butan-2-yl]-27-[(2S)-2-[(2S)-4-carbamoyl-2-[(2R)-pyrrolidin-2-ylformamido]butanamido]-3-(4-hydroxyphenyl)propanamido]-9-(4-hydroxybutyl)-18-[(1R)-1-hydroxyethyl]-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclohentriacontan-21-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005702 (Maltacine B1a)
RDKit 3D
211215 0 0 0 0 0 0 0 0999 V2000
0.6772 7.0484 1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5210 7.4226 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4531 6.7011 -0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1701 7.1989 -1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3355 5.1893 -0.4828 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2277 4.5353 -1.4140 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5839 4.2559 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2508 4.2301 -2.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3755 3.9747 -0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5631 4.8155 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2095 6.2606 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9169 6.8991 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6085 8.2346 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5751 8.9911 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2724 10.3568 0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8632 8.3835 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1712 7.0472 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5609 2.5458 0.1250 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5039 1.7248 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1467 1.1787 1.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8725 1.3018 0.3060 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6021 2.3077 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9785 1.8156 -0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8801 1.5530 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1165 2.7532 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9769 2.3278 2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9091 -0.0193 -0.2653 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5205 -1.2058 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5352 -1.5269 -0.7018 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2988 -2.1993 1.1160 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2125 -1.7853 2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3663 -1.1052 3.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6042 -1.9663 3.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1123 -2.3099 1.8684 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0965 -3.0433 0.8982 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0646 -2.9383 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9624 -2.3890 0.5007 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9016 -3.3169 -1.4025 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.1415 -4.3920 -1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9081 -3.7392 -2.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2850 -3.7952 -2.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9050 -4.5376 -1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3003 -4.5964 -1.9226 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.8272 -5.1382 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4495 -3.5527 -1.6679 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6411 -4.6056 -1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1901 -5.2623 -2.3990 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1380 -5.1958 -0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0459 -5.3993 1.0603 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3188 -6.4644 1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2174 -6.0269 0.7151 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9312 -4.5099 0.3555 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3758 -4.9300 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9521 -4.7627 1.5849 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2550 -5.5352 -0.5728 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9171 -6.9965 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3451 -0.0897 -2.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4920 -0.2251 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 -0.6915 0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6040 -0.1816 -1.0794 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.9613 7.9823 2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4678 6.2993 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7641 8.5048 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7917 4.1962 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6788 4.3760 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1915 4.7151 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1422 4.6618 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9389 6.3049 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3883 8.7081 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0099 11.0460 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6886 2.0436 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.8967 1.2784 -0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6382 3.5843 0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.0101 2.9635 2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3240 -0.0540 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2308 -1.2828 2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1444 -4.5510 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1567 -7.3831 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3324 -6.0889 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8966 -6.6878 2.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1430 -3.5118 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0005702 (Maltacine B1a)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 0.677 7.048 1.825 0.00 0.00 C+0 HETATM 2 C UNK 0 0.521 7.423 0.386 0.00 0.00 C+0 HETATM 3 C UNK 0 1.453 6.701 -0.558 0.00 0.00 C+0 HETATM 4 C UNK 0 1.170 7.199 -1.958 0.00 0.00 C+0 HETATM 5 C UNK 0 1.335 5.189 -0.483 0.00 0.00 C+0 HETATM 6 N UNK 0 2.228 4.535 -1.414 0.00 0.00 N+0 HETATM 7 C UNK 0 3.584 4.256 -1.304 0.00 0.00 C+0 HETATM 8 O UNK 0 4.251 4.230 -2.400 0.00 0.00 O+0 HETATM 9 C UNK 0 4.375 3.975 -0.067 0.00 0.00 C+0 HETATM 10 C UNK 0 5.563 4.816 -0.026 0.00 0.00 C+0 HETATM 11 C UNK 0 5.210 6.261 -0.016 0.00 0.00 C+0 HETATM 12 C UNK 0 4.917 6.899 1.188 0.00 0.00 C+0 HETATM 13 C UNK 0 4.609 8.235 1.235 0.00 0.00 C+0 HETATM 14 C UNK 0 4.575 8.991 0.113 0.00 0.00 C+0 HETATM 15 O UNK 0 4.272 10.357 0.128 0.00 0.00 O+0 HETATM 16 C UNK 0 4.863 8.383 -1.109 0.00 0.00 C+0 HETATM 17 C UNK 0 5.171 7.047 -1.145 0.00 0.00 C+0 HETATM 18 N UNK 0 4.561 2.546 0.125 0.00 0.00 N+0 HETATM 19 C UNK 0 5.504 1.725 0.692 0.00 0.00 C+0 HETATM 20 O UNK 0 5.147 1.179 1.820 0.00 0.00 O+0 HETATM 21 C UNK 0 6.872 1.302 0.306 0.00 0.00 C+0 HETATM 22 C UNK 0 7.602 2.308 -0.555 0.00 0.00 C+0 HETATM 23 C UNK 0 8.979 1.816 -0.937 0.00 0.00 C+0 HETATM 24 C UNK 0 9.880 1.553 0.231 0.00 0.00 C+0 HETATM 25 C UNK 0 10.117 2.753 1.105 0.00 0.00 C+0 HETATM 26 O UNK 0 10.977 2.328 2.130 0.00 0.00 O+0 HETATM 27 N UNK 0 6.909 -0.019 -0.265 0.00 0.00 N+0 HETATM 28 C UNK 0 7.521 -1.206 0.079 0.00 0.00 C+0 HETATM 29 O UNK 0 8.535 -1.527 -0.702 0.00 0.00 O+0 HETATM 30 C UNK 0 7.299 -2.199 1.116 0.00 0.00 C+0 HETATM 31 C UNK 0 7.213 -1.785 2.524 0.00 0.00 C+0 HETATM 32 C UNK 0 8.366 -1.105 3.164 0.00 0.00 C+0 HETATM 33 C UNK 0 9.604 -1.966 3.155 0.00 0.00 C+0 HETATM 34 N UNK 0 10.112 -2.310 1.868 0.00 0.00 N+0 HETATM 35 N UNK 0 6.096 -3.043 0.898 0.00 0.00 N+0 HETATM 36 C UNK 0 5.065 -2.938 0.016 0.00 0.00 C+0 HETATM 37 O UNK 0 3.962 -2.389 0.501 0.00 0.00 O+0 HETATM 38 C UNK 0 4.902 -3.317 -1.403 0.00 0.00 C+0 HETATM 39 C UNK 0 5.699 -4.412 -1.972 0.00 0.00 C+0 HETATM 40 C UNK 0 7.141 -4.392 -1.943 0.00 0.00 C+0 HETATM 41 C UNK 0 7.908 -3.739 -2.862 0.00 0.00 C+0 HETATM 42 C UNK 0 9.285 -3.795 -2.869 0.00 0.00 C+0 HETATM 43 C UNK 0 9.905 -4.538 -1.912 0.00 0.00 C+0 HETATM 44 O UNK 0 11.300 -4.596 -1.923 0.00 0.00 O+0 HETATM 45 C UNK 0 9.193 -5.225 -0.944 0.00 0.00 C+0 HETATM 46 C UNK 0 7.827 -5.138 -0.977 0.00 0.00 C+0 HETATM 47 N UNK 0 3.450 -3.553 -1.668 0.00 0.00 N+0 HETATM 48 C UNK 0 2.641 -4.606 -1.350 0.00 0.00 C+0 HETATM 49 O UNK 0 2.190 -5.262 -2.399 0.00 0.00 O+0 HETATM 50 C UNK 0 2.138 -5.196 -0.095 0.00 0.00 C+0 HETATM 51 C UNK 0 3.046 -5.399 1.060 0.00 0.00 C+0 HETATM 52 C UNK 0 2.319 -6.464 1.950 0.00 0.00 C+0 HETATM 53 O UNK 0 4.217 -6.027 0.715 0.00 0.00 O+0 HETATM 54 N UNK 0 0.931 -4.510 0.356 0.00 0.00 N+0 HETATM 55 C UNK 0 -0.376 -4.930 0.427 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.952 -4.763 1.585 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.255 -5.535 -0.573 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.917 -6.997 -0.870 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.990 -7.838 0.372 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.643 -9.236 0.008 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.510 -9.991 -0.433 0.00 0.00 O+0 HETATM 62 O UNK 0 0.660 -9.677 0.167 0.00 0.00 O+0 HETATM 63 N UNK 0 -1.206 -4.857 -1.855 0.00 0.00 N+0 HETATM 64 C UNK 0 -2.008 -3.786 -2.288 0.00 0.00 C+0 HETATM 65 O UNK 0 -2.478 -3.727 -3.475 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.402 -2.598 -1.440 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.778 -2.953 -0.851 0.00 0.00 C+0 HETATM 68 N UNK 0 -2.579 -1.428 -2.249 0.00 0.00 N+0 HETATM 69 C UNK 0 -2.345 -0.090 -2.016 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.563 0.551 -2.773 0.00 0.00 O+0 HETATM 71 C UNK 0 -3.015 0.702 -0.835 0.00 0.00 C+0 HETATM 72 N UNK 0 -4.140 0.282 -0.515 0.00 0.00 N+0 HETATM 73 C UNK 0 -5.492 -0.225 -0.123 0.00 0.00 C+0 HETATM 74 O UNK 0 -5.701 -0.692 0.998 0.00 0.00 O+0 HETATM 75 C UNK 0 -6.604 -0.182 -1.079 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.302 0.372 -2.429 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.614 0.287 -3.216 0.00 0.00 C+0 HETATM 78 C UNK 0 -8.449 1.340 -3.367 0.00 0.00 C+0 HETATM 79 C UNK 0 -9.672 1.191 -4.025 0.00 0.00 C+0 HETATM 80 C UNK 0 -9.976 -0.081 -4.512 0.00 0.00 C+0 HETATM 81 O UNK 0 -11.185 -0.240 -5.163 0.00 0.00 O+0 HETATM 82 C UNK 0 -9.134 -1.135 -4.360 0.00 0.00 C+0 HETATM 83 C UNK 0 -7.937 -0.934 -3.700 0.00 0.00 C+0 HETATM 84 N UNK 0 -7.831 0.368 -0.576 0.00 0.00 N+0 HETATM 85 C UNK 0 -8.776 -0.262 0.205 0.00 0.00 C+0 HETATM 86 O UNK 0 -8.593 -1.454 0.599 0.00 0.00 O+0 HETATM 87 C UNK 0 -10.072 0.435 0.624 0.00 0.00 C+0 HETATM 88 C UNK 0 -10.137 1.816 0.116 0.00 0.00 C+0 HETATM 89 C UNK 0 -11.385 2.586 0.450 0.00 0.00 C+0 HETATM 90 C UNK 0 -12.584 1.937 -0.155 0.00 0.00 C+0 HETATM 91 N UNK 0 -13.880 2.337 0.229 0.00 0.00 N+0 HETATM 92 O UNK 0 -12.394 1.020 -1.019 0.00 0.00 O+0 HETATM 93 N UNK 0 -10.263 0.223 2.018 0.00 0.00 N+0 HETATM 94 C UNK 0 -10.767 -0.994 2.537 0.00 0.00 C+0 HETATM 95 O UNK 0 -11.082 -1.960 1.798 0.00 0.00 O+0 HETATM 96 C UNK 0 -10.929 -1.163 4.010 0.00 0.00 C+0 HETATM 97 C UNK 0 -12.127 -0.314 4.446 0.00 0.00 C+0 HETATM 98 C UNK 0 -12.611 -1.067 5.673 0.00 0.00 C+0 HETATM 99 C UNK 0 -11.966 -2.413 5.649 0.00 0.00 C+0 HETATM 100 N UNK 0 -11.321 -2.506 4.361 0.00 0.00 N+0 HETATM 101 C UNK 0 -2.842 2.169 -1.336 0.00 0.00 C+0 HETATM 102 C UNK 0 -3.187 3.178 -0.316 0.00 0.00 C+0 HETATM 103 C UNK 0 -2.529 3.045 1.020 0.00 0.00 C+0 HETATM 104 C UNK 0 -1.135 3.671 1.041 0.00 0.00 C+0 HETATM 105 O UNK 0 -0.744 3.859 -0.283 0.00 0.00 O+0 HETATM 106 C UNK 0 -0.066 4.866 -0.872 0.00 0.00 C+0 HETATM 107 O UNK 0 -0.595 5.566 -1.775 0.00 0.00 O+0 HETATM 108 H UNK 0 0.961 7.982 2.396 0.00 0.00 H+0 HETATM 109 H UNK 0 1.468 6.299 1.939 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.269 6.701 2.296 0.00 0.00 H+0 HETATM 111 H UNK 0 0.764 8.505 0.267 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.549 7.339 0.063 0.00 0.00 H+0 HETATM 113 H UNK 0 2.461 7.040 -0.294 0.00 0.00 H+0 HETATM 114 H UNK 0 1.904 8.024 -2.220 0.00 0.00 H+0 HETATM 115 H UNK 0 0.182 7.700 -2.058 0.00 0.00 H+0 HETATM 116 H UNK 0 1.346 6.427 -2.707 0.00 0.00 H+0 HETATM 117 H UNK 0 1.542 4.837 0.538 0.00 0.00 H+0 HETATM 118 H UNK 0 1.792 4.196 -2.354 0.00 0.00 H+0 HETATM 119 H UNK 0 3.679 4.376 0.753 0.00 0.00 H+0 HETATM 120 H UNK 0 6.191 4.715 -0.951 0.00 0.00 H+0 HETATM 121 H UNK 0 6.142 4.662 0.908 0.00 0.00 H+0 HETATM 122 H UNK 0 4.939 6.305 2.071 0.00 0.00 H+0 HETATM 123 H UNK 0 4.388 8.708 2.187 0.00 0.00 H+0 HETATM 124 H UNK 0 5.010 11.046 0.233 0.00 0.00 H+0 HETATM 125 H UNK 0 4.838 8.996 -2.001 0.00 0.00 H+0 HETATM 126 H UNK 0 5.399 6.611 -2.126 0.00 0.00 H+0 HETATM 127 H UNK 0 3.689 2.044 -0.291 0.00 0.00 H+0 HETATM 128 H UNK 0 7.512 1.309 1.239 0.00 0.00 H+0 HETATM 129 H UNK 0 7.829 3.185 0.117 0.00 0.00 H+0 HETATM 130 H UNK 0 7.041 2.579 -1.459 0.00 0.00 H+0 HETATM 131 H UNK 0 9.459 2.688 -1.490 0.00 0.00 H+0 HETATM 132 H UNK 0 8.980 0.959 -1.640 0.00 0.00 H+0 HETATM 133 H UNK 0 9.568 0.705 0.833 0.00 0.00 H+0 HETATM 134 H UNK 0 10.897 1.278 -0.185 0.00 0.00 H+0 HETATM 135 H UNK 0 10.638 3.584 0.581 0.00 0.00 H+0 HETATM 136 H UNK 0 9.198 3.107 1.622 0.00 0.00 H+0 HETATM 137 H UNK 0 11.010 2.963 2.873 0.00 0.00 H+0 HETATM 138 H UNK 0 6.324 -0.054 -1.181 0.00 0.00 H+0 HETATM 139 H UNK 0 8.124 -2.989 1.075 0.00 0.00 H+0 HETATM 140 H UNK 0 6.231 -1.283 2.777 0.00 0.00 H+0 HETATM 141 H UNK 0 7.099 -2.768 3.115 0.00 0.00 H+0 HETATM 142 H UNK 0 8.599 -0.095 2.777 0.00 0.00 H+0 HETATM 143 H UNK 0 8.077 -0.998 4.273 0.00 0.00 H+0 HETATM 144 H UNK 0 9.451 -2.905 3.754 0.00 0.00 H+0 HETATM 145 H UNK 0 10.424 -1.433 3.720 0.00 0.00 H+0 HETATM 146 H UNK 0 10.410 -3.295 1.854 0.00 0.00 H+0 HETATM 147 H UNK 0 10.861 -1.671 1.578 0.00 0.00 H+0 HETATM 148 H UNK 0 6.071 -3.843 1.604 0.00 0.00 H+0 HETATM 149 H UNK 0 5.229 -2.377 -1.953 0.00 0.00 H+0 HETATM 150 H UNK 0 5.356 -5.391 -1.504 0.00 0.00 H+0 HETATM 151 H UNK 0 5.340 -4.610 -3.067 0.00 0.00 H+0 HETATM 152 H UNK 0 7.393 -3.158 -3.607 0.00 0.00 H+0 HETATM 153 H UNK 0 9.789 -3.251 -3.633 0.00 0.00 H+0 HETATM 154 H UNK 0 11.786 -5.325 -2.446 0.00 0.00 H+0 HETATM 155 H UNK 0 9.749 -5.798 -0.220 0.00 0.00 H+0 HETATM 156 H UNK 0 7.246 -5.668 -0.233 0.00 0.00 H+0 HETATM 157 H UNK 0 3.016 -2.728 -2.205 0.00 0.00 H+0 HETATM 158 H UNK 0 1.780 -6.265 -0.312 0.00 0.00 H+0 HETATM 159 H UNK 0 3.144 -4.551 1.753 0.00 0.00 H+0 HETATM 160 H UNK 0 2.157 -7.383 1.372 0.00 0.00 H+0 HETATM 161 H UNK 0 1.332 -6.089 2.244 0.00 0.00 H+0 HETATM 162 H UNK 0 2.897 -6.688 2.844 0.00 0.00 H+0 HETATM 163 H UNK 0 4.843 -5.899 1.499 0.00 0.00 H+0 HETATM 164 H UNK 0 1.143 -3.512 0.691 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.322 -5.582 -0.234 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.735 -7.423 -1.544 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.005 -7.144 -1.409 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.968 -7.803 0.883 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.251 -7.510 1.141 0.00 0.00 H+0 HETATM 170 H UNK 0 1.328 -9.842 -0.549 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.496 -5.200 -2.557 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.708 -2.410 -0.637 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.951 -4.051 -0.905 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.582 -2.515 -1.467 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.865 -2.570 0.173 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.947 -1.678 -3.254 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.116 0.647 -0.113 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.757 -0.128 0.736 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.884 -1.320 -1.244 0.00 0.00 H+0 HETATM 180 H UNK 0 -5.577 -0.187 -3.014 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.043 1.437 -2.362 0.00 0.00 H+0 HETATM 182 H UNK 0 -8.199 2.318 -2.994 0.00 0.00 H+0 HETATM 183 H UNK 0 -10.357 2.012 -4.160 0.00 0.00 H+0 HETATM 184 H UNK 0 -11.239 -0.099 -6.151 0.00 0.00 H+0 HETATM 185 H UNK 0 -9.348 -2.132 -4.730 0.00 0.00 H+0 HETATM 186 H UNK 0 -7.276 -1.775 -3.580 0.00 0.00 H+0 HETATM 187 H UNK 0 -7.997 1.394 -0.852 0.00 0.00 H+0 HETATM 188 H UNK 0 -10.845 -0.227 0.095 0.00 0.00 H+0 HETATM 189 H UNK 0 -10.084 1.796 -1.013 0.00 0.00 H+0 HETATM 190 H UNK 0 -9.237 2.420 0.403 0.00 0.00 H+0 HETATM 191 H UNK 0 -11.533 2.752 1.532 0.00 0.00 H+0 HETATM 192 H UNK 0 -11.314 3.586 -0.039 0.00 0.00 H+0 HETATM 193 H UNK 0 -14.664 1.645 0.159 0.00 0.00 H+0 HETATM 194 H UNK 0 -14.059 3.283 0.572 0.00 0.00 H+0 HETATM 195 H UNK 0 -10.015 1.001 2.671 0.00 0.00 H+0 HETATM 196 H UNK 0 -9.999 -0.875 4.536 0.00 0.00 H+0 HETATM 197 H UNK 0 -11.844 0.732 4.659 0.00 0.00 H+0 HETATM 198 H UNK 0 -12.919 -0.330 3.702 0.00 0.00 H+0 HETATM 199 H UNK 0 -13.705 -1.152 5.706 0.00 0.00 H+0 HETATM 200 H UNK 0 -12.233 -0.519 6.580 0.00 0.00 H+0 HETATM 201 H UNK 0 -12.695 -3.257 5.791 0.00 0.00 H+0 HETATM 202 H UNK 0 -11.207 -2.558 6.447 0.00 0.00 H+0 HETATM 203 H UNK 0 -10.446 -3.099 4.492 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.467 2.301 -2.215 0.00 0.00 H+0 HETATM 205 H UNK 0 -1.798 2.301 -1.655 0.00 0.00 H+0 HETATM 206 H UNK 0 -2.844 4.175 -0.735 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.309 3.342 -0.218 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.412 2.002 1.371 0.00 0.00 H+0 HETATM 209 H UNK 0 -3.173 3.634 1.751 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.169 4.594 1.653 0.00 0.00 H+0 HETATM 211 H UNK 0 -0.422 3.001 1.582 0.00 0.00 H+0 CONECT 1 2 108 109 110 CONECT 2 1 3 111 112 CONECT 3 2 4 5 113 CONECT 4 3 114 115 116 CONECT 5 3 6 106 117 CONECT 6 5 7 118 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 18 119 CONECT 10 9 11 120 121 CONECT 11 10 12 17 CONECT 12 11 13 122 CONECT 13 12 14 123 CONECT 14 13 15 16 CONECT 15 14 124 CONECT 16 14 17 125 CONECT 17 16 11 126 CONECT 18 9 19 127 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 27 128 CONECT 22 21 23 129 130 CONECT 23 22 24 131 132 CONECT 24 23 25 133 134 CONECT 25 24 26 135 136 CONECT 26 25 137 CONECT 27 21 28 138 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 35 139 CONECT 31 30 32 140 141 CONECT 32 31 33 142 143 CONECT 33 32 34 144 145 CONECT 34 33 146 147 CONECT 35 30 36 148 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 47 149 CONECT 39 38 40 150 151 CONECT 40 39 41 46 CONECT 41 40 42 152 CONECT 42 41 43 153 CONECT 43 42 44 45 CONECT 44 43 154 CONECT 45 43 46 155 CONECT 46 45 40 156 CONECT 47 38 48 157 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 54 158 CONECT 51 50 52 53 159 CONECT 52 51 160 161 162 CONECT 53 51 163 CONECT 54 50 55 164 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 63 165 CONECT 58 57 59 166 167 CONECT 59 58 60 168 169 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 170 CONECT 63 57 64 171 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 68 172 CONECT 67 66 173 174 175 CONECT 68 66 69 176 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 101 177 CONECT 72 71 73 178 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 84 179 CONECT 76 75 77 180 181 CONECT 77 76 78 83 CONECT 78 77 79 182 CONECT 79 78 80 183 CONECT 80 79 81 82 CONECT 81 80 184 CONECT 82 80 83 185 CONECT 83 82 77 186 CONECT 84 75 85 187 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 93 188 CONECT 88 87 89 189 190 CONECT 89 88 90 191 192 CONECT 90 89 91 92 CONECT 91 90 193 194 CONECT 92 90 CONECT 93 87 94 195 CONECT 94 93 95 96 CONECT 95 94 CONECT 96 94 97 100 196 CONECT 97 96 98 197 198 CONECT 98 97 99 199 200 CONECT 99 98 100 201 202 CONECT 100 99 96 203 CONECT 101 71 102 204 205 CONECT 102 101 103 206 207 CONECT 103 102 104 208 209 CONECT 104 103 105 210 211 CONECT 105 104 106 CONECT 106 105 107 5 CONECT 107 106 CONECT 108 1 CONECT 109 1 CONECT 110 1 CONECT 111 2 CONECT 112 2 CONECT 113 3 CONECT 114 4 CONECT 115 4 CONECT 116 4 CONECT 117 5 CONECT 118 6 CONECT 119 9 CONECT 120 10 CONECT 121 10 CONECT 122 12 CONECT 123 13 CONECT 124 15 CONECT 125 16 CONECT 126 17 CONECT 127 18 CONECT 128 21 CONECT 129 22 CONECT 130 22 CONECT 131 23 CONECT 132 23 CONECT 133 24 CONECT 134 24 CONECT 135 25 CONECT 136 25 CONECT 137 26 CONECT 138 27 CONECT 139 30 CONECT 140 31 CONECT 141 31 CONECT 142 32 CONECT 143 32 CONECT 144 33 CONECT 145 33 CONECT 146 34 CONECT 147 34 CONECT 148 35 CONECT 149 38 CONECT 150 39 CONECT 151 39 CONECT 152 41 CONECT 153 42 CONECT 154 44 CONECT 155 45 CONECT 156 46 CONECT 157 47 CONECT 158 50 CONECT 159 51 CONECT 160 52 CONECT 161 52 CONECT 162 52 CONECT 163 53 CONECT 164 54 CONECT 165 57 CONECT 166 58 CONECT 167 58 CONECT 168 59 CONECT 169 59 CONECT 170 62 CONECT 171 63 CONECT 172 66 CONECT 173 67 CONECT 174 67 CONECT 175 67 CONECT 176 68 CONECT 177 71 CONECT 178 72 CONECT 179 75 CONECT 180 76 CONECT 181 76 CONECT 182 78 CONECT 183 79 CONECT 184 81 CONECT 185 82 CONECT 186 83 CONECT 187 84 CONECT 188 87 CONECT 189 88 CONECT 190 88 CONECT 191 89 CONECT 192 89 CONECT 193 91 CONECT 194 91 CONECT 195 93 CONECT 196 96 CONECT 197 97 CONECT 198 97 CONECT 199 98 CONECT 200 98 CONECT 201 99 CONECT 202 99 CONECT 203 100 CONECT 204 101 CONECT 205 101 CONECT 206 102 CONECT 207 102 CONECT 208 103 CONECT 209 103 CONECT 210 104 CONECT 211 104 MASTER 0 0 0 0 0 0 0 0 211 0 430 0 END SMILES for NP0005702 (Maltacine B1a)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0005702 (Maltacine B1a)InChI=1S/C72H104N14O21/c1-5-39(2)59-72(106)107-35-9-7-13-49(79-68(102)54(36-42-16-22-45(89)23-17-42)82-66(100)52(28-30-57(74)92)81-62(96)48-15-11-33-75-48)63(97)76-40(3)61(95)77-53(29-31-58(93)94)67(101)86-60(41(4)88)71(105)84-55(37-43-18-24-46(90)25-19-43)69(103)80-51(14-10-32-73)64(98)78-50(12-6-8-34-87)65(99)83-56(70(104)85-59)38-44-20-26-47(91)27-21-44/h16-27,39-41,48-56,59-60,75,87-91H,5-15,28-38,73H2,1-4H3,(H2,74,92)(H,76,97)(H,77,95)(H,78,98)(H,79,102)(H,80,103)(H,81,96)(H,82,100)(H,83,99)(H,84,105)(H,85,104)(H,86,101)(H,93,94)/t39-,40-,41+,48+,49+,50-,51+,52-,53-,54-,55+,56-,59-,60+/m0/s1 3D Structure for NP0005702 (Maltacine B1a) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H104N14O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1501.7010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1500.75005 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,6S,9S,12R,15R,18R,21S,24S,27R)-12-(3-aminopropyl)-3-[(2S)-butan-2-yl]-27-[(2S)-2-[(2S)-4-carbamoyl-2-{[(2R)-pyrrolidin-2-yl]formamido}butanamido]-3-(4-hydroxyphenyl)propanamido]-9-(4-hydroxybutyl)-18-[(1R)-1-hydroxyethyl]-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclohentriacontan-21-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3S,6S,9S,12R,15R,18R,21S,24S,27R)-12-(3-aminopropyl)-3-[(2S)-butan-2-yl]-27-[(2S)-2-[(2S)-4-carbamoyl-2-[(2R)-pyrrolidin-2-ylformamido]butanamido]-3-(4-hydroxyphenyl)propanamido]-9-(4-hydroxybutyl)-18-[(1R)-1-hydroxyethyl]-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclohentriacontan-21-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CCCCO)NC(=O)C(CCCN)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(NC(=O)C(CCC(O)=O)NC(=O)C(C)NC(=O)C(CCCCOC1=O)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1)C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H104N14O21/c1-5-39(2)59-72(106)107-35-9-7-13-49(79-68(102)54(36-42-16-22-45(89)23-17-42)82-66(100)52(28-30-57(74)92)81-62(96)48-15-11-33-75-48)63(97)76-40(3)61(95)77-53(29-31-58(93)94)67(101)86-60(41(4)88)71(105)84-55(37-43-18-24-46(90)25-19-43)69(103)80-51(14-10-32-73)64(98)78-50(12-6-8-34-87)65(99)83-56(70(104)85-59)38-44-20-26-47(91)27-21-44/h16-27,39-41,48-56,59-60,75,87-91H,5-15,28-38,73H2,1-4H3,(H2,74,92)(H,76,97)(H,77,95)(H,78,98)(H,79,102)(H,80,103)(H,81,96)(H,82,100)(H,83,99)(H,84,105)(H,85,104)(H,86,101)(H,93,94) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VRVZMVNJCUIYQB-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA002236 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444972 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583720 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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