Showing NP-Card for Piricyclamide 7005E3 (NP0011057)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:52:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011057 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Piricyclamide 7005E3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Piricyclamide 7005E3 is found in Microcystis. It was first documented in 2012 (PMID: 22952627). Based on a literature review very few articles have been published on Piricyclamide 7005E3. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011057 (Piricyclamide 7005E3)
Mrv1652307012121363D
169172 0 0 0 0 999 V2000
-7.3655 4.8553 2.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7198 3.2388 3.3368 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.9902 2.3590 1.9238 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7340 3.0998 1.4396 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1761 2.3348 0.2870 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8592 0.9901 0.7290 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6952 -0.1343 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5860 -1.0227 1.6356 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7249 -0.4184 -0.3043 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0367 -0.8008 0.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0743 -1.0842 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3066 -2.3631 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2801 -2.5919 -2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0359 -1.5593 -2.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8106 -0.2825 -2.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8477 -0.0708 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3418 -1.3230 -1.3582 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1350 -1.9914 -1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5314 -1.7021 -2.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4529 -2.9923 -0.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4412 -3.9563 -0.1144 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2152 -4.7569 -1.1166 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1557 -5.6332 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9079 -6.3988 -0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2087 -5.6140 1.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4060 -3.6675 -1.4694 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 -4.9575 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -5.6439 -2.5267 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -5.7461 -0.3303 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1028 -7.0254 -0.0306 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1409 -7.9082 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 -8.0650 -2.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 -8.5351 -1.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9506 -5.0002 0.8263 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2883 -5.0686 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 -3.9923 2.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 -6.2635 1.6677 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9041 -6.2698 2.9661 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8690 -7.4038 2.6888 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6180 -7.8255 1.2533 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1096 -6.5410 0.7046 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 -5.7747 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0279 -6.4045 -1.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2872 -4.3190 -0.6029 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9554 -3.8842 -1.8107 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 -2.8502 -1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 -1.9393 -2.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1330 -2.7005 -1.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7507 -4.0610 -0.7285 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9633 -3.9079 -0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9314 -1.9353 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0685 -0.5768 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9870 0.0861 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2843 0.2709 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5724 -0.4849 0.2751 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7836 0.3769 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2848 0.8773 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4051 1.6730 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0776 2.0009 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2163 2.8067 0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6132 1.5274 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4777 0.7243 1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2906 0.9740 1.6633 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6475 2.2046 1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 2.3971 3.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4996 3.2697 0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9207 3.7593 0.5578 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8024 4.8364 -0.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 4.4229 1.4854 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 5.4258 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4070 6.6539 1.0447 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 5.1959 -0.2505 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2574 6.3556 -0.4101 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 6.4938 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1484 7.5618 -1.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1474 5.4788 -1.5990 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3956 4.8457 -2.9761 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1433 5.7947 -4.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 4.3025 -3.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1813 6.0168 -1.6224 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1514 6.0453 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 6.9017 -0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2033 5.2099 0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3280 5.6309 1.7550 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5949 6.9583 2.3647 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4038 8.1413 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0802 9.3688 1.9108 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 8.2210 0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 3.8002 0.3263 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8914 2.8798 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 2.3857 -1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0858 5.5575 3.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9479 5.3006 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4744 4.8193 2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7573 1.3459 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7490 2.3002 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1484 4.0943 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0515 3.2077 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9579 2.3291 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 0.8363 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9660 0.6098 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8644 -1.7056 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3761 0.0096 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7515 -3.2044 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4889 -3.6004 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8000 -1.7633 -3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4218 0.4990 -2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6621 0.9360 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1440 -1.4707 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 -2.5098 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2314 -3.3571 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0197 -4.6081 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 -5.4649 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8293 -4.1119 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0321 -5.6582 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 -2.9958 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3401 -6.1579 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6345 -7.5952 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1433 -6.7150 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3156 -8.1563 -3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 -8.0986 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7151 -4.3309 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4814 -7.2048 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3921 -5.3038 3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1954 -6.5321 3.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 -8.2400 3.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9023 -7.0252 2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7290 -8.5115 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4782 -8.2021 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 -4.0367 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8015 -3.8381 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 -4.3931 -2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9195 -2.2061 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0894 -4.6150 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9112 -4.6644 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7132 -3.6837 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6231 -2.5405 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2433 0.9954 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6956 -1.1994 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6662 -1.1064 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7796 0.6354 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8086 2.0681 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0763 3.8094 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1277 1.7723 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1662 0.3801 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8046 0.4974 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 2.9391 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3827 4.1390 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5472 2.9583 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1389 5.6868 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9168 4.5114 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 4.3508 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5775 4.8699 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4615 7.1735 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2440 4.6250 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3717 4.0185 -3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6202 5.3145 -5.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9358 5.8494 -4.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 6.7720 -4.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2655 4.9200 -3.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4834 6.4631 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 5.3359 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2509 5.6349 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 4.8706 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 6.9945 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8152 7.0732 3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6316 10.1065 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0585 9.4697 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 3.4205 0.6070 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 2 0 0 0 0
7 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
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
9 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
20 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
29 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 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 2 0 0 0 0
54 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
66 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
76 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 2 0 0 0 0
83 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 5 1 0 0 0 0
16 11 1 0 0 0 0
41 37 1 0 0 0 0
62 56 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
3 95 1 0 0 0 0
3 96 1 0 0 0 0
4 97 1 0 0 0 0
4 98 1 0 0 0 0
5 99 1 6 0 0 0
6100 1 0 0 0 0
9101 1 6 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
12104 1 0 0 0 0
13105 1 0 0 0 0
14106 1 0 0 0 0
15107 1 0 0 0 0
16108 1 0 0 0 0
17109 1 0 0 0 0
20110 1 1 0 0 0
21111 1 0 0 0 0
21112 1 0 0 0 0
22113 1 0 0 0 0
22114 1 0 0 0 0
25115 1 0 0 0 0
26116 1 0 0 0 0
29117 1 6 0 0 0
30118 1 0 0 0 0
30119 1 0 0 0 0
32120 1 0 0 0 0
32121 1 0 0 0 0
34122 1 0 0 0 0
37123 1 1 0 0 0
38124 1 0 0 0 0
38125 1 0 0 0 0
39126 1 0 0 0 0
39127 1 0 0 0 0
40128 1 0 0 0 0
40129 1 0 0 0 0
44130 1 0 0 0 0
44131 1 0 0 0 0
45132 1 0 0 0 0
48133 1 6 0 0 0
49134 1 0 0 0 0
49135 1 0 0 0 0
50136 1 0 0 0 0
51137 1 0 0 0 0
54138 1 6 0 0 0
55139 1 0 0 0 0
55140 1 0 0 0 0
57141 1 0 0 0 0
58142 1 0 0 0 0
60143 1 0 0 0 0
61144 1 0 0 0 0
62145 1 0 0 0 0
63146 1 0 0 0 0
66147 1 6 0 0 0
67148 1 0 0 0 0
67149 1 0 0 0 0
68150 1 0 0 0 0
69151 1 0 0 0 0
72152 1 0 0 0 0
72153 1 0 0 0 0
73154 1 0 0 0 0
76155 1 1 0 0 0
77156 1 6 0 0 0
78157 1 0 0 0 0
78158 1 0 0 0 0
78159 1 0 0 0 0
79160 1 0 0 0 0
80161 1 0 0 0 0
83162 1 1 0 0 0
84163 1 0 0 0 0
84164 1 0 0 0 0
85165 1 0 0 0 0
85166 1 0 0 0 0
87167 1 0 0 0 0
87168 1 0 0 0 0
89169 1 0 0 0 0
M END
3D MOL for NP0011057 (Piricyclamide 7005E3)
RDKit 3D
169172 0 0 0 0 0 0 0 0999 V2000
-7.3655 4.8553 2.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7198 3.2388 3.3368 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.9902 2.3590 1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7340 3.0998 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1761 2.3348 0.2870 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8592 0.9901 0.7290 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6952 -0.1343 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5860 -1.0227 1.6356 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7249 -0.4184 -0.3043 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0367 -0.8008 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0743 -1.0842 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3066 -2.3631 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2801 -2.5919 -2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0359 -1.5593 -2.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8106 -0.2825 -2.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8477 -0.0708 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3418 -1.3230 -1.3582 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1350 -1.9914 -1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5314 -1.7021 -2.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4529 -2.9923 -0.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4412 -3.9563 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2152 -4.7569 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1557 -5.6332 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9079 -6.3988 -0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2087 -5.6140 1.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4060 -3.6675 -1.4694 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 -4.9575 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -5.6439 -2.5267 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -5.7461 -0.3303 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1028 -7.0254 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1409 -7.9082 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 -8.0650 -2.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 -8.5351 -1.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9506 -5.0002 0.8263 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2883 -5.0686 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 -3.9923 2.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 -6.2635 1.6677 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9041 -6.2698 2.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8690 -7.4038 2.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6180 -7.8255 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1096 -6.5410 0.7046 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 -5.7747 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0279 -6.4045 -1.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2872 -4.3190 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 -3.8842 -1.8107 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 -2.8502 -1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 -1.9393 -2.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1330 -2.7005 -1.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7507 -4.0610 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9633 -3.9079 -0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9314 -1.9353 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0685 -0.5768 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9870 0.0861 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2843 0.2709 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5724 -0.4849 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7836 0.3769 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2848 0.8773 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4051 1.6730 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0776 2.0009 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2163 2.8067 0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6132 1.5274 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4777 0.7243 1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2906 0.9740 1.6633 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6475 2.2046 1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 2.3971 3.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4996 3.2697 0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9207 3.7593 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8024 4.8364 -0.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 4.4229 1.4854 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 5.4258 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4070 6.6539 1.0447 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 5.1959 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2574 6.3556 -0.4101 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 6.4938 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1484 7.5618 -1.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1474 5.4788 -1.5990 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3956 4.8457 -2.9761 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1433 5.7947 -4.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 4.3025 -3.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1813 6.0168 -1.6224 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1514 6.0453 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 6.9017 -0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2033 5.2099 0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3280 5.6309 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5949 6.9583 2.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4038 8.1413 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0802 9.3688 1.9108 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 8.2210 0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 3.8002 0.3263 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8914 2.8798 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 2.3857 -1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0858 5.5575 3.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9479 5.3006 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4744 4.8193 2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7573 1.3459 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7490 2.3002 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1484 4.0943 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0515 3.2077 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9579 2.3291 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 0.8363 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9660 0.6098 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8644 -1.7056 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3761 0.0096 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7515 -3.2044 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4889 -3.6004 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8000 -1.7633 -3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4218 0.4990 -2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6621 0.9360 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1440 -1.4707 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 -2.5098 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2314 -3.3571 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0197 -4.6081 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 -5.4649 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8293 -4.1119 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0321 -5.6582 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 -2.9958 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3401 -6.1579 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6345 -7.5952 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1433 -6.7150 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3156 -8.1563 -3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 -8.0986 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7151 -4.3309 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4814 -7.2048 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3921 -5.3038 3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1954 -6.5321 3.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 -8.2400 3.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9023 -7.0252 2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7290 -8.5115 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4782 -8.2021 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 -4.0367 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8015 -3.8381 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 -4.3931 -2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9195 -2.2061 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0894 -4.6150 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9112 -4.6644 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7132 -3.6837 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6231 -2.5405 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2433 0.9954 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6956 -1.1994 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6662 -1.1064 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7796 0.6354 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8086 2.0681 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0763 3.8094 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1277 1.7723 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1662 0.3801 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8046 0.4974 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 2.9391 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3827 4.1390 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5472 2.9583 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1389 5.6868 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9168 4.5114 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 4.3508 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5775 4.8699 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4615 7.1735 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2440 4.6250 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3717 4.0185 -3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6202 5.3145 -5.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9358 5.8494 -4.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 6.7720 -4.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2655 4.9200 -3.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4834 6.4631 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 5.3359 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2509 5.6349 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 4.8706 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 6.9945 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8152 7.0732 3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6316 10.1065 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0585 9.4697 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 3.4205 0.6070 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 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
15 16 2 0
9 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
20 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 2 0
29 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 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
48 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
59 61 1 0
61 62 2 0
54 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
66 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
77 79 1 0
76 80 1 0
80 81 1 0
81 82 2 0
81 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
86 88 2 0
83 89 1 0
89 90 1 0
90 91 2 0
90 5 1 0
16 11 1 0
41 37 1 0
62 56 1 0
1 92 1 0
1 93 1 0
1 94 1 0
3 95 1 0
3 96 1 0
4 97 1 0
4 98 1 0
5 99 1 6
6100 1 0
9101 1 6
10102 1 0
10103 1 0
12104 1 0
13105 1 0
14106 1 0
15107 1 0
16108 1 0
17109 1 0
20110 1 1
21111 1 0
21112 1 0
22113 1 0
22114 1 0
25115 1 0
26116 1 0
29117 1 6
30118 1 0
30119 1 0
32120 1 0
32121 1 0
34122 1 0
37123 1 1
38124 1 0
38125 1 0
39126 1 0
39127 1 0
40128 1 0
40129 1 0
44130 1 0
44131 1 0
45132 1 0
48133 1 6
49134 1 0
49135 1 0
50136 1 0
51137 1 0
54138 1 6
55139 1 0
55140 1 0
57141 1 0
58142 1 0
60143 1 0
61144 1 0
62145 1 0
63146 1 0
66147 1 6
67148 1 0
67149 1 0
68150 1 0
69151 1 0
72152 1 0
72153 1 0
73154 1 0
76155 1 1
77156 1 6
78157 1 0
78158 1 0
78159 1 0
79160 1 0
80161 1 0
83162 1 1
84163 1 0
84164 1 0
85165 1 0
85166 1 0
87167 1 0
87168 1 0
89169 1 0
M END
3D SDF for NP0011057 (Piricyclamide 7005E3)
Mrv1652307012121363D
169172 0 0 0 0 999 V2000
-7.3655 4.8553 2.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7198 3.2388 3.3368 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.9902 2.3590 1.9238 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7340 3.0998 1.4396 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1761 2.3348 0.2870 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8592 0.9901 0.7290 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6952 -0.1343 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5860 -1.0227 1.6356 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7249 -0.4184 -0.3043 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0367 -0.8008 0.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0743 -1.0842 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3066 -2.3631 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2801 -2.5919 -2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0359 -1.5593 -2.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8106 -0.2825 -2.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8477 -0.0708 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3418 -1.3230 -1.3582 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1350 -1.9914 -1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5314 -1.7021 -2.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4529 -2.9923 -0.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4412 -3.9563 -0.1144 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2152 -4.7569 -1.1166 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1557 -5.6332 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9079 -6.3988 -0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2087 -5.6140 1.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4060 -3.6675 -1.4694 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 -4.9575 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -5.6439 -2.5267 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -5.7461 -0.3303 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1028 -7.0254 -0.0306 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1409 -7.9082 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 -8.0650 -2.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 -8.5351 -1.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9506 -5.0002 0.8263 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2883 -5.0686 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 -3.9923 2.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 -6.2635 1.6677 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9041 -6.2698 2.9661 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8690 -7.4038 2.6888 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6180 -7.8255 1.2533 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1096 -6.5410 0.7046 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 -5.7747 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0279 -6.4045 -1.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2872 -4.3190 -0.6029 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9554 -3.8842 -1.8107 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 -2.8502 -1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 -1.9393 -2.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1330 -2.7005 -1.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7507 -4.0610 -0.7285 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9633 -3.9079 -0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9314 -1.9353 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0685 -0.5768 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9870 0.0861 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2843 0.2709 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5724 -0.4849 0.2751 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7836 0.3769 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2848 0.8773 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4051 1.6730 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0776 2.0009 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2163 2.8067 0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6132 1.5274 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4777 0.7243 1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2906 0.9740 1.6633 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6475 2.2046 1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 2.3971 3.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4996 3.2697 0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9207 3.7593 0.5578 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8024 4.8364 -0.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 4.4229 1.4854 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 5.4258 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4070 6.6539 1.0447 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 5.1959 -0.2505 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2574 6.3556 -0.4101 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 6.4938 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1484 7.5618 -1.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1474 5.4788 -1.5990 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3956 4.8457 -2.9761 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1433 5.7947 -4.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 4.3025 -3.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1813 6.0168 -1.6224 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1514 6.0453 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 6.9017 -0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2033 5.2099 0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3280 5.6309 1.7550 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5949 6.9583 2.3647 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4038 8.1413 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0802 9.3688 1.9108 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 8.2210 0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 3.8002 0.3263 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8914 2.8798 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 2.3857 -1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0858 5.5575 3.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9479 5.3006 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4744 4.8193 2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7573 1.3459 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7490 2.3002 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1484 4.0943 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0515 3.2077 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9579 2.3291 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 0.8363 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9660 0.6098 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8644 -1.7056 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3761 0.0096 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7515 -3.2044 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4889 -3.6004 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8000 -1.7633 -3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4218 0.4990 -2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6621 0.9360 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1440 -1.4707 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 -2.5098 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2314 -3.3571 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0197 -4.6081 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 -5.4649 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8293 -4.1119 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0321 -5.6582 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 -2.9958 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3401 -6.1579 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6345 -7.5952 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1433 -6.7150 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3156 -8.1563 -3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 -8.0986 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7151 -4.3309 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4814 -7.2048 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3921 -5.3038 3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1954 -6.5321 3.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 -8.2400 3.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9023 -7.0252 2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7290 -8.5115 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4782 -8.2021 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 -4.0367 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8015 -3.8381 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 -4.3931 -2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9195 -2.2061 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0894 -4.6150 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9112 -4.6644 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7132 -3.6837 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6231 -2.5405 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2433 0.9954 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6956 -1.1994 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6662 -1.1064 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7796 0.6354 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8086 2.0681 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0763 3.8094 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1277 1.7723 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1662 0.3801 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8046 0.4974 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 2.9391 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3827 4.1390 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5472 2.9583 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1389 5.6868 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9168 4.5114 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 4.3508 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5775 4.8699 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4615 7.1735 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2440 4.6250 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3717 4.0185 -3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6202 5.3145 -5.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9358 5.8494 -4.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 6.7720 -4.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2655 4.9200 -3.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4834 6.4631 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 5.3359 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2509 5.6349 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 4.8706 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 6.9945 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8152 7.0732 3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6316 10.1065 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0585 9.4697 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 3.4205 0.6070 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 2 0 0 0 0
7 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
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
9 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
20 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
29 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 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 2 0 0 0 0
54 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
66 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
76 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 2 0 0 0 0
83 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 5 1 0 0 0 0
16 11 1 0 0 0 0
41 37 1 0 0 0 0
62 56 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
3 95 1 0 0 0 0
3 96 1 0 0 0 0
4 97 1 0 0 0 0
4 98 1 0 0 0 0
5 99 1 6 0 0 0
6100 1 0 0 0 0
9101 1 6 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
12104 1 0 0 0 0
13105 1 0 0 0 0
14106 1 0 0 0 0
15107 1 0 0 0 0
16108 1 0 0 0 0
17109 1 0 0 0 0
20110 1 1 0 0 0
21111 1 0 0 0 0
21112 1 0 0 0 0
22113 1 0 0 0 0
22114 1 0 0 0 0
25115 1 0 0 0 0
26116 1 0 0 0 0
29117 1 6 0 0 0
30118 1 0 0 0 0
30119 1 0 0 0 0
32120 1 0 0 0 0
32121 1 0 0 0 0
34122 1 0 0 0 0
37123 1 1 0 0 0
38124 1 0 0 0 0
38125 1 0 0 0 0
39126 1 0 0 0 0
39127 1 0 0 0 0
40128 1 0 0 0 0
40129 1 0 0 0 0
44130 1 0 0 0 0
44131 1 0 0 0 0
45132 1 0 0 0 0
48133 1 6 0 0 0
49134 1 0 0 0 0
49135 1 0 0 0 0
50136 1 0 0 0 0
51137 1 0 0 0 0
54138 1 6 0 0 0
55139 1 0 0 0 0
55140 1 0 0 0 0
57141 1 0 0 0 0
58142 1 0 0 0 0
60143 1 0 0 0 0
61144 1 0 0 0 0
62145 1 0 0 0 0
63146 1 0 0 0 0
66147 1 6 0 0 0
67148 1 0 0 0 0
67149 1 0 0 0 0
68150 1 0 0 0 0
69151 1 0 0 0 0
72152 1 0 0 0 0
72153 1 0 0 0 0
73154 1 0 0 0 0
76155 1 1 0 0 0
77156 1 6 0 0 0
78157 1 0 0 0 0
78158 1 0 0 0 0
78159 1 0 0 0 0
79160 1 0 0 0 0
80161 1 0 0 0 0
83162 1 1 0 0 0
84163 1 0 0 0 0
84164 1 0 0 0 0
85165 1 0 0 0 0
85166 1 0 0 0 0
87167 1 0 0 0 0
87168 1 0 0 0 0
89169 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011057
> <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@@]2([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([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])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H78N14O20S/c1-28(73)46-56(90)59-24-43(77)61-39(27-72)54(88)66-36(22-30-10-12-31(74)13-11-30)52(86)68-38(26-71)47(81)60-25-44(78)70-19-6-9-40(70)55(89)67-37(23-42(58)76)53(87)63-33(15-17-45(79)80)48(82)65-35(21-29-7-4-3-5-8-29)51(85)64-34(18-20-91-2)49(83)62-32(50(84)69-46)14-16-41(57)75/h3-5,7-8,10-13,28,32-40,46,71-74H,6,9,14-27H2,1-2H3,(H2,57,75)(H2,58,76)(H,59,90)(H,60,81)(H,61,77)(H,62,83)(H,63,87)(H,64,85)(H,65,82)(H,66,88)(H,67,89)(H,68,86)(H,69,84)(H,79,80)/t28-,32+,33-,34+,35+,36+,37+,38+,39+,40+,46+/m1/s1
> <INCHI_KEY>
PNRDFSRRPWPQQW-USHKVLGESA-N
> <FORMULA>
C56H78N14O20S
> <MOLECULAR_WEIGHT>
1299.38
> <EXACT_MASS>
1298.523752142
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
130.00639130020366
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,6R,9S,12S,15S,18S,24S,27S,30S,38aS)-9-benzyl-15-(2-carbamoylethyl)-3-(carbamoylmethyl)-18-[(1R)-1-hydroxyethyl]-24,30-bis(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-12-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-octatriacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontan-6-yl]propanoic acid
> <ALOGPS_LOGP>
-1.64
> <JCHEM_LOGP>
-9.328728505666668
> <ALOGPS_LOGS>
-3.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.49337449102398
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.839116318722789
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586760125
> <JCHEM_POLAR_SURFACE_AREA>
544.81
> <JCHEM_REFRACTIVITY>
314.8882000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.34e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6R,9S,12S,15S,18S,24S,27S,30S,38aS)-9-benzyl-15-(2-carbamoylethyl)-3-(carbamoylmethyl)-18-[(1R)-1-hydroxyethyl]-24,30-bis(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-12-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontan-6-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011057 (Piricyclamide 7005E3)
RDKit 3D
169172 0 0 0 0 0 0 0 0999 V2000
-7.3655 4.8553 2.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7198 3.2388 3.3368 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.9902 2.3590 1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7340 3.0998 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1761 2.3348 0.2870 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8592 0.9901 0.7290 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6952 -0.1343 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5860 -1.0227 1.6356 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7249 -0.4184 -0.3043 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0367 -0.8008 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0743 -1.0842 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3066 -2.3631 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2801 -2.5919 -2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0359 -1.5593 -2.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8106 -0.2825 -2.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8477 -0.0708 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3418 -1.3230 -1.3582 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1350 -1.9914 -1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5314 -1.7021 -2.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4529 -2.9923 -0.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4412 -3.9563 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2152 -4.7569 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1557 -5.6332 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9079 -6.3988 -0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2087 -5.6140 1.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4060 -3.6675 -1.4694 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 -4.9575 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -5.6439 -2.5267 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -5.7461 -0.3303 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1028 -7.0254 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1409 -7.9082 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3062 -8.0650 -2.0038 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 -8.5351 -1.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9506 -5.0002 0.8263 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2883 -5.0686 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 -3.9923 2.0200 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0721 -6.2635 1.6677 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9041 -6.2698 2.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8690 -7.4038 2.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6180 -7.8255 1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1096 -6.5410 0.7046 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 -5.7747 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0279 -6.4045 -1.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2872 -4.3190 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 -3.8842 -1.8107 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9021 -2.8502 -1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 -1.9393 -2.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1330 -2.7005 -1.0801 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7507 -4.0610 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9633 -3.9079 -0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9314 -1.9353 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0685 -0.5768 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9870 0.0861 0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2843 0.2709 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5724 -0.4849 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7836 0.3769 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2848 0.8773 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4051 1.6730 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0776 2.0009 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2163 2.8067 0.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6132 1.5274 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4777 0.7243 1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2906 0.9740 1.6633 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6475 2.2046 1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 2.3971 3.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4996 3.2697 0.8843 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9207 3.7593 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8024 4.8364 -0.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 4.4229 1.4854 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 5.4258 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4070 6.6539 1.0447 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 5.1959 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2574 6.3556 -0.4101 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 6.4938 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1484 7.5618 -1.9982 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1474 5.4788 -1.5990 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3956 4.8457 -2.9761 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1433 5.7947 -4.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 4.3025 -3.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1813 6.0168 -1.6224 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1514 6.0453 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1251 6.9017 -0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2033 5.2099 0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3280 5.6309 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5949 6.9583 2.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4038 8.1413 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0802 9.3688 1.9108 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 8.2210 0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 3.8002 0.3263 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8914 2.8798 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6053 2.3857 -1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0858 5.5575 3.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9479 5.3006 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4744 4.8193 2.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7573 1.3459 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7490 2.3002 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1484 4.0943 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0515 3.2077 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9579 2.3291 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 0.8363 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9660 0.6098 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8644 -1.7056 0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3761 0.0096 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7515 -3.2044 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4889 -3.6004 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8000 -1.7633 -3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4218 0.4990 -2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6621 0.9360 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1440 -1.4707 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9015 -2.5098 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2314 -3.3571 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0197 -4.6081 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 -5.4649 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8293 -4.1119 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0321 -5.6582 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 -2.9958 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3401 -6.1579 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6345 -7.5952 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1433 -6.7150 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3156 -8.1563 -3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2668 -8.0986 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7151 -4.3309 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4814 -7.2048 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3921 -5.3038 3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1954 -6.5321 3.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 -8.2400 3.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9023 -7.0252 2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7290 -8.5115 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4782 -8.2021 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2121 -4.0367 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8015 -3.8381 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7005 -4.3931 -2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9195 -2.2061 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0894 -4.6150 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9112 -4.6644 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7132 -3.6837 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6231 -2.5405 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2433 0.9954 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6956 -1.1994 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6662 -1.1064 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7796 0.6354 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8086 2.0681 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0763 3.8094 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1277 1.7723 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1662 0.3801 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8046 0.4974 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 2.9391 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3827 4.1390 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5472 2.9583 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1389 5.6868 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9168 4.5114 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 4.3508 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5775 4.8699 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4615 7.1735 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2440 4.6250 -0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3717 4.0185 -3.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6202 5.3145 -5.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9358 5.8494 -4.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 6.7720 -4.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2655 4.9200 -3.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4834 6.4631 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 5.3359 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2509 5.6349 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 4.8706 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 6.9945 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8152 7.0732 3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6316 10.1065 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0585 9.4697 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 3.4205 0.6070 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 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
15 16 2 0
9 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
20 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 2 0
29 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 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
48 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
59 61 1 0
61 62 2 0
54 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
66 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
77 79 1 0
76 80 1 0
80 81 1 0
81 82 2 0
81 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
86 88 2 0
83 89 1 0
89 90 1 0
90 91 2 0
90 5 1 0
16 11 1 0
41 37 1 0
62 56 1 0
1 92 1 0
1 93 1 0
1 94 1 0
3 95 1 0
3 96 1 0
4 97 1 0
4 98 1 0
5 99 1 6
6100 1 0
9101 1 6
10102 1 0
10103 1 0
12104 1 0
13105 1 0
14106 1 0
15107 1 0
16108 1 0
17109 1 0
20110 1 1
21111 1 0
21112 1 0
22113 1 0
22114 1 0
25115 1 0
26116 1 0
29117 1 6
30118 1 0
30119 1 0
32120 1 0
32121 1 0
34122 1 0
37123 1 1
38124 1 0
38125 1 0
39126 1 0
39127 1 0
40128 1 0
40129 1 0
44130 1 0
44131 1 0
45132 1 0
48133 1 6
49134 1 0
49135 1 0
50136 1 0
51137 1 0
54138 1 6
55139 1 0
55140 1 0
57141 1 0
58142 1 0
60143 1 0
61144 1 0
62145 1 0
63146 1 0
66147 1 6
67148 1 0
67149 1 0
68150 1 0
69151 1 0
72152 1 0
72153 1 0
73154 1 0
76155 1 1
77156 1 6
78157 1 0
78158 1 0
78159 1 0
79160 1 0
80161 1 0
83162 1 1
84163 1 0
84164 1 0
85165 1 0
85166 1 0
87167 1 0
87168 1 0
89169 1 0
M END
PDB for NP0011057 (Piricyclamide 7005E3)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 -7.365 4.855 2.906 0.00 0.00 C+0 HETATM 2 S UNK 0 -6.720 3.239 3.337 0.00 0.00 S+0 HETATM 3 C UNK 0 -5.990 2.359 1.924 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.734 3.100 1.440 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.176 2.335 0.287 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.859 0.990 0.729 0.00 0.00 N+0 HETATM 7 C UNK 0 -4.695 -0.134 0.706 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.586 -1.023 1.636 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.725 -0.418 -0.304 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.037 -0.801 0.363 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.074 -1.084 -0.644 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.307 -2.363 -1.097 0.00 0.00 C+0 HETATM 13 C UNK 0 -9.280 -2.592 -2.057 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.036 -1.559 -2.583 0.00 0.00 C+0 HETATM 15 C UNK 0 -9.811 -0.283 -2.137 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.848 -0.071 -1.189 0.00 0.00 C+0 HETATM 17 N UNK 0 -5.342 -1.323 -1.358 0.00 0.00 N+0 HETATM 18 C UNK 0 -4.135 -1.991 -1.573 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.531 -1.702 -2.669 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.453 -2.992 -0.716 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.441 -3.956 -0.114 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.215 -4.757 -1.117 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.156 -5.633 -0.344 0.00 0.00 C+0 HETATM 24 O UNK 0 -6.908 -6.399 -0.991 0.00 0.00 O+0 HETATM 25 O UNK 0 -6.209 -5.614 1.037 0.00 0.00 O+0 HETATM 26 N UNK 0 -2.406 -3.668 -1.469 0.00 0.00 N+0 HETATM 27 C UNK 0 -1.932 -4.957 -1.432 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.999 -5.644 -2.527 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.328 -5.746 -0.330 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.103 -7.025 -0.031 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.141 -7.908 -1.223 0.00 0.00 C+0 HETATM 32 N UNK 0 -3.306 -8.065 -2.004 0.00 0.00 N+0 HETATM 33 O UNK 0 -1.107 -8.535 -1.549 0.00 0.00 O+0 HETATM 34 N UNK 0 -0.951 -5.000 0.826 0.00 0.00 N+0 HETATM 35 C UNK 0 0.288 -5.069 1.515 0.00 0.00 C+0 HETATM 36 O UNK 0 0.711 -3.992 2.020 0.00 0.00 O+0 HETATM 37 C UNK 0 1.072 -6.263 1.668 0.00 0.00 C+0 HETATM 38 C UNK 0 1.904 -6.270 2.966 0.00 0.00 C+0 HETATM 39 C UNK 0 2.869 -7.404 2.689 0.00 0.00 C+0 HETATM 40 C UNK 0 2.618 -7.825 1.253 0.00 0.00 C+0 HETATM 41 N UNK 0 2.110 -6.541 0.705 0.00 0.00 N+0 HETATM 42 C UNK 0 2.474 -5.775 -0.410 0.00 0.00 C+0 HETATM 43 O UNK 0 3.028 -6.404 -1.363 0.00 0.00 O+0 HETATM 44 C UNK 0 2.287 -4.319 -0.603 0.00 0.00 C+0 HETATM 45 N UNK 0 2.955 -3.884 -1.811 0.00 0.00 N+0 HETATM 46 C UNK 0 3.902 -2.850 -1.899 0.00 0.00 C+0 HETATM 47 O UNK 0 3.680 -1.939 -2.783 0.00 0.00 O+0 HETATM 48 C UNK 0 5.133 -2.700 -1.080 0.00 0.00 C+0 HETATM 49 C UNK 0 5.751 -4.061 -0.729 0.00 0.00 C+0 HETATM 50 O UNK 0 6.963 -3.908 -0.099 0.00 0.00 O+0 HETATM 51 N UNK 0 4.931 -1.935 0.130 0.00 0.00 N+0 HETATM 52 C UNK 0 5.069 -0.577 0.357 0.00 0.00 C+0 HETATM 53 O UNK 0 3.987 0.086 0.599 0.00 0.00 O+0 HETATM 54 C UNK 0 6.284 0.271 0.372 0.00 0.00 C+0 HETATM 55 C UNK 0 7.572 -0.485 0.275 0.00 0.00 C+0 HETATM 56 C UNK 0 8.784 0.377 0.291 0.00 0.00 C+0 HETATM 57 C UNK 0 9.285 0.877 -0.909 0.00 0.00 C+0 HETATM 58 C UNK 0 10.405 1.673 -0.980 0.00 0.00 C+0 HETATM 59 C UNK 0 11.078 2.001 0.191 0.00 0.00 C+0 HETATM 60 O UNK 0 12.216 2.807 0.146 0.00 0.00 O+0 HETATM 61 C UNK 0 10.613 1.527 1.381 0.00 0.00 C+0 HETATM 62 C UNK 0 9.478 0.724 1.424 0.00 0.00 C+0 HETATM 63 N UNK 0 6.291 0.974 1.663 0.00 0.00 N+0 HETATM 64 C UNK 0 5.648 2.205 1.900 0.00 0.00 C+0 HETATM 65 O UNK 0 5.167 2.397 3.067 0.00 0.00 O+0 HETATM 66 C UNK 0 5.500 3.270 0.884 0.00 0.00 C+0 HETATM 67 C UNK 0 6.921 3.759 0.558 0.00 0.00 C+0 HETATM 68 O UNK 0 6.802 4.836 -0.316 0.00 0.00 O+0 HETATM 69 N UNK 0 4.851 4.423 1.485 0.00 0.00 N+0 HETATM 70 C UNK 0 4.147 5.426 0.785 0.00 0.00 C+0 HETATM 71 O UNK 0 4.407 6.654 1.045 0.00 0.00 O+0 HETATM 72 C UNK 0 3.108 5.196 -0.251 0.00 0.00 C+0 HETATM 73 N UNK 0 2.257 6.356 -0.410 0.00 0.00 N+0 HETATM 74 C UNK 0 1.201 6.494 -1.340 0.00 0.00 C+0 HETATM 75 O UNK 0 1.148 7.562 -1.998 0.00 0.00 O+0 HETATM 76 C UNK 0 0.147 5.479 -1.599 0.00 0.00 C+0 HETATM 77 C UNK 0 0.396 4.846 -2.976 0.00 0.00 C+0 HETATM 78 C UNK 0 0.143 5.795 -4.114 0.00 0.00 C+0 HETATM 79 O UNK 0 1.652 4.303 -3.099 0.00 0.00 O+0 HETATM 80 N UNK 0 -1.181 6.017 -1.622 0.00 0.00 N+0 HETATM 81 C UNK 0 -2.151 6.045 -0.598 0.00 0.00 C+0 HETATM 82 O UNK 0 -3.125 6.902 -0.716 0.00 0.00 O+0 HETATM 83 C UNK 0 -2.203 5.210 0.609 0.00 0.00 C+0 HETATM 84 C UNK 0 -1.328 5.631 1.755 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.595 6.958 2.365 0.00 0.00 C+0 HETATM 86 C UNK 0 -1.404 8.141 1.515 0.00 0.00 C+0 HETATM 87 N UNK 0 -2.080 9.369 1.911 0.00 0.00 N+0 HETATM 88 O UNK 0 -0.714 8.221 0.478 0.00 0.00 O+0 HETATM 89 N UNK 0 -2.017 3.800 0.326 0.00 0.00 N+0 HETATM 90 C UNK 0 -2.891 2.880 -0.244 0.00 0.00 C+0 HETATM 91 O UNK 0 -2.605 2.386 -1.399 0.00 0.00 O+0 HETATM 92 H UNK 0 -7.086 5.558 3.747 0.00 0.00 H+0 HETATM 93 H UNK 0 -6.948 5.301 1.996 0.00 0.00 H+0 HETATM 94 H UNK 0 -8.474 4.819 2.926 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.757 1.346 2.292 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.749 2.300 1.149 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.148 4.094 1.137 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.051 3.208 2.295 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.958 2.329 -0.505 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.888 0.836 1.116 0.00 0.00 H+0 HETATM 101 H UNK 0 -5.966 0.610 -0.751 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.864 -1.706 0.986 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.376 0.010 1.003 0.00 0.00 H+0 HETATM 104 H UNK 0 -7.752 -3.204 -0.716 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.489 -3.600 -2.434 0.00 0.00 H+0 HETATM 106 H UNK 0 -10.800 -1.763 -3.342 0.00 0.00 H+0 HETATM 107 H UNK 0 -10.422 0.499 -2.573 0.00 0.00 H+0 HETATM 108 H UNK 0 -8.662 0.936 -0.829 0.00 0.00 H+0 HETATM 109 H UNK 0 -6.144 -1.471 -2.081 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.902 -2.510 0.140 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.231 -3.357 0.439 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.020 -4.608 0.638 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.585 -5.465 -1.694 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.829 -4.112 -1.757 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.032 -5.658 1.593 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.949 -2.996 -2.179 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.340 -6.158 -0.744 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.635 -7.595 0.771 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.143 -6.715 0.199 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.316 -8.156 -3.035 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.267 -8.099 -1.544 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.715 -4.331 1.179 0.00 0.00 H+0 HETATM 123 H UNK 0 0.481 -7.205 1.749 0.00 0.00 H+0 HETATM 124 H UNK 0 2.392 -5.304 3.085 0.00 0.00 H+0 HETATM 125 H UNK 0 1.195 -6.532 3.791 0.00 0.00 H+0 HETATM 126 H UNK 0 2.621 -8.240 3.398 0.00 0.00 H+0 HETATM 127 H UNK 0 3.902 -7.025 2.849 0.00 0.00 H+0 HETATM 128 H UNK 0 1.729 -8.511 1.262 0.00 0.00 H+0 HETATM 129 H UNK 0 3.478 -8.202 0.723 0.00 0.00 H+0 HETATM 130 H UNK 0 1.212 -4.037 -0.651 0.00 0.00 H+0 HETATM 131 H UNK 0 2.801 -3.838 0.252 0.00 0.00 H+0 HETATM 132 H UNK 0 2.700 -4.393 -2.720 0.00 0.00 H+0 HETATM 133 H UNK 0 5.920 -2.206 -1.716 0.00 0.00 H+0 HETATM 134 H UNK 0 5.089 -4.615 -0.044 0.00 0.00 H+0 HETATM 135 H UNK 0 5.911 -4.664 -1.639 0.00 0.00 H+0 HETATM 136 H UNK 0 7.713 -3.684 -0.694 0.00 0.00 H+0 HETATM 137 H UNK 0 4.623 -2.541 0.966 0.00 0.00 H+0 HETATM 138 H UNK 0 6.243 0.995 -0.465 0.00 0.00 H+0 HETATM 139 H UNK 0 7.696 -1.199 1.142 0.00 0.00 H+0 HETATM 140 H UNK 0 7.666 -1.106 -0.645 0.00 0.00 H+0 HETATM 141 H UNK 0 8.780 0.635 -1.823 0.00 0.00 H+0 HETATM 142 H UNK 0 10.809 2.068 -1.900 0.00 0.00 H+0 HETATM 143 H UNK 0 12.076 3.809 0.222 0.00 0.00 H+0 HETATM 144 H UNK 0 11.128 1.772 2.312 0.00 0.00 H+0 HETATM 145 H UNK 0 9.166 0.380 2.387 0.00 0.00 H+0 HETATM 146 H UNK 0 6.805 0.497 2.433 0.00 0.00 H+0 HETATM 147 H UNK 0 4.992 2.939 -0.044 0.00 0.00 H+0 HETATM 148 H UNK 0 7.383 4.139 1.491 0.00 0.00 H+0 HETATM 149 H UNK 0 7.547 2.958 0.167 0.00 0.00 H+0 HETATM 150 H UNK 0 7.139 5.687 0.103 0.00 0.00 H+0 HETATM 151 H UNK 0 4.917 4.511 2.524 0.00 0.00 H+0 HETATM 152 H UNK 0 2.415 4.351 0.039 0.00 0.00 H+0 HETATM 153 H UNK 0 3.578 4.870 -1.202 0.00 0.00 H+0 HETATM 154 H UNK 0 2.462 7.173 0.246 0.00 0.00 H+0 HETATM 155 H UNK 0 0.244 4.625 -0.878 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.372 4.019 -3.110 0.00 0.00 H+0 HETATM 157 H UNK 0 0.620 5.314 -5.028 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.936 5.849 -4.393 0.00 0.00 H+0 HETATM 159 H UNK 0 0.615 6.772 -4.041 0.00 0.00 H+0 HETATM 160 H UNK 0 2.265 4.920 -3.564 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.483 6.463 -2.542 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.264 5.336 1.059 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.251 5.635 1.443 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.389 4.871 2.585 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.599 6.995 2.878 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.815 7.073 3.193 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.632 10.107 2.471 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.059 9.470 1.593 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.048 3.421 0.607 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 CONECT 3 2 4 95 96 CONECT 4 3 5 97 98 CONECT 5 4 6 90 99 CONECT 6 5 7 100 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 101 CONECT 10 9 11 102 103 CONECT 11 10 12 16 CONECT 12 11 13 104 CONECT 13 12 14 105 CONECT 14 13 15 106 CONECT 15 14 16 107 CONECT 16 15 11 108 CONECT 17 9 18 109 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 26 110 CONECT 21 20 22 111 112 CONECT 22 21 23 113 114 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 115 CONECT 26 20 27 116 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 34 117 CONECT 30 29 31 118 119 CONECT 31 30 32 33 CONECT 32 31 120 121 CONECT 33 31 CONECT 34 29 35 122 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 41 123 CONECT 38 37 39 124 125 CONECT 39 38 40 126 127 CONECT 40 39 41 128 129 CONECT 41 40 42 37 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 130 131 CONECT 45 44 46 132 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 51 133 CONECT 49 48 50 134 135 CONECT 50 49 136 CONECT 51 48 52 137 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 63 138 CONECT 55 54 56 139 140 CONECT 56 55 57 62 CONECT 57 56 58 141 CONECT 58 57 59 142 CONECT 59 58 60 61 CONECT 60 59 143 CONECT 61 59 62 144 CONECT 62 61 56 145 CONECT 63 54 64 146 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 69 147 CONECT 67 66 68 148 149 CONECT 68 67 150 CONECT 69 66 70 151 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 152 153 CONECT 73 72 74 154 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 80 155 CONECT 77 76 78 79 156 CONECT 78 77 157 158 159 CONECT 79 77 160 CONECT 80 76 81 161 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 89 162 CONECT 84 83 85 163 164 CONECT 85 84 86 165 166 CONECT 86 85 87 88 CONECT 87 86 167 168 CONECT 88 86 CONECT 89 83 90 169 CONECT 90 89 91 5 CONECT 91 90 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 3 CONECT 96 3 CONECT 97 4 CONECT 98 4 CONECT 99 5 CONECT 100 6 CONECT 101 9 CONECT 102 10 CONECT 103 10 CONECT 104 12 CONECT 105 13 CONECT 106 14 CONECT 107 15 CONECT 108 16 CONECT 109 17 CONECT 110 20 CONECT 111 21 CONECT 112 21 CONECT 113 22 CONECT 114 22 CONECT 115 25 CONECT 116 26 CONECT 117 29 CONECT 118 30 CONECT 119 30 CONECT 120 32 CONECT 121 32 CONECT 122 34 CONECT 123 37 CONECT 124 38 CONECT 125 38 CONECT 126 39 CONECT 127 39 CONECT 128 40 CONECT 129 40 CONECT 130 44 CONECT 131 44 CONECT 132 45 CONECT 133 48 CONECT 134 49 CONECT 135 49 CONECT 136 50 CONECT 137 51 CONECT 138 54 CONECT 139 55 CONECT 140 55 CONECT 141 57 CONECT 142 58 CONECT 143 60 CONECT 144 61 CONECT 145 62 CONECT 146 63 CONECT 147 66 CONECT 148 67 CONECT 149 67 CONECT 150 68 CONECT 151 69 CONECT 152 72 CONECT 153 72 CONECT 154 73 CONECT 155 76 CONECT 156 77 CONECT 157 78 CONECT 158 78 CONECT 159 78 CONECT 160 79 CONECT 161 80 CONECT 162 83 CONECT 163 84 CONECT 164 84 CONECT 165 85 CONECT 166 85 CONECT 167 87 CONECT 168 87 CONECT 169 89 MASTER 0 0 0 0 0 0 0 0 169 0 344 0 END SMILES for NP0011057 (Piricyclamide 7005E3)[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([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])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C(=O)N([H])[H] INCHI for NP0011057 (Piricyclamide 7005E3)InChI=1S/C56H78N14O20S/c1-28(73)46-56(90)59-24-43(77)61-39(27-72)54(88)66-36(22-30-10-12-31(74)13-11-30)52(86)68-38(26-71)47(81)60-25-44(78)70-19-6-9-40(70)55(89)67-37(23-42(58)76)53(87)63-33(15-17-45(79)80)48(82)65-35(21-29-7-4-3-5-8-29)51(85)64-34(18-20-91-2)49(83)62-32(50(84)69-46)14-16-41(57)75/h3-5,7-8,10-13,28,32-40,46,71-74H,6,9,14-27H2,1-2H3,(H2,57,75)(H2,58,76)(H,59,90)(H,60,81)(H,61,77)(H,62,83)(H,63,87)(H,64,85)(H,65,82)(H,66,88)(H,67,89)(H,68,86)(H,69,84)(H,79,80)/t28-,32+,33-,34+,35+,36+,37+,38+,39+,40+,46+/m1/s1 3D Structure for NP0011057 (Piricyclamide 7005E3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H78N14O20S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1299.3800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1298.52375 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,6R,9S,12S,15S,18S,24S,27S,30S,38aS)-9-benzyl-15-(2-carbamoylethyl)-3-(carbamoylmethyl)-18-[(1R)-1-hydroxyethyl]-24,30-bis(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-12-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-octatriacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontan-6-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3S,6R,9S,12S,15S,18S,24S,27S,30S,38aS)-9-benzyl-15-(2-carbamoylethyl)-3-(carbamoylmethyl)-18-[(1R)-1-hydroxyethyl]-24,30-bis(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-12-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19,22,25,28,31,34-dodecaoxo-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontan-6-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CSCC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC1=O)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H78N14O20S/c1-28(73)46-56(90)59-24-43(77)61-39(27-72)54(88)66-36(22-30-10-12-31(74)13-11-30)52(86)68-38(26-71)47(81)60-25-44(78)70-19-6-9-40(70)55(89)67-37(23-42(58)76)53(87)63-33(15-17-45(79)80)48(82)65-35(21-29-7-4-3-5-8-29)51(85)64-34(18-20-91-2)49(83)62-32(50(84)69-46)14-16-41(57)75/h3-5,7-8,10-13,28,32-40,46,71-74H,6,9,14-27H2,1-2H3,(H2,57,75)(H2,58,76)(H,59,90)(H,60,81)(H,61,77)(H,62,83)(H,63,87)(H,64,85)(H,65,82)(H,66,88)(H,67,89)(H,68,86)(H,69,84)(H,79,80)/t28-,32+,33-,34+,35+,36+,37+,38+,39+,40+,46+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PNRDFSRRPWPQQW-USHKVLGESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028868 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684883 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
