Showing NP-Card for Piricyclamide TLGCMNGTERCLGLP (NP0011064)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:52:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011064 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Piricyclamide TLGCMNGTERCLGLP | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Piricyclamide TLGCMNGTERCLGLP is found in Microcystis. Based on a literature review very few articles have been published on 3-[(1R,4S,10S,16S,19S,22S,28S,31S,34S,40S,43S,46S)-46-(3-carbamimidamidopropyl)-2,5,8,17,20,23,26,29,32,35,38,41,44,47-tetradecahydroxy-34-[(C-hydroxycarbonimidoyl)methyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-(methylsulfanyl)ethyl]-11-oxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecaazatricyclo[26.20.4.0¹²,¹⁶]Dopentaconta-2,5,8,17,20,23,26,29,32,35,38,41,44,47-tetradecaen-43-yl]propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011064 (Piricyclamide TLGCMNGTERCLGLP)
Mrv1652307012121363D
210212 0 0 0 0 999 V2000
-3.0427 9.5569 1.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4511 8.1292 2.7006 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 6.6531 1.6277 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7412 6.2529 1.1819 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5518 5.0154 0.2998 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7284 5.3984 -0.8238 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3906 5.1466 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 6.0771 -1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5726 3.9549 -0.7670 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3150 2.7213 -0.4150 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9869 2.1710 1.2905 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 0.0525 1.4274 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8035 -0.6614 -0.2192 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4453 -2.1380 -0.1386 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0721 -2.8035 -1.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2181 -3.6136 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1594 -4.7234 -1.8747 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5309 -3.3110 -0.6164 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9138 -4.3431 0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0722 -5.7362 -0.0840 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1029 -5.9993 -1.1186 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1111 -7.4386 -1.4516 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 -7.9650 -2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5740 -9.1145 -2.2934 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2914 -7.1522 -3.5551 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4973 -3.1090 -1.6455 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 -2.6535 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5712 -2.7704 -2.5798 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4742 -2.0425 -0.3731 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5533 -2.9386 0.1437 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6650 -3.2480 -0.8055 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6980 -4.1294 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5034 -4.4691 1.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8206 -4.5441 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0079 -0.7522 -0.8223 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9504 0.0301 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9138 0.4834 -0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9282 0.3619 1.3078 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2707 0.0652 1.9489 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1246 -0.0925 3.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2767 0.9212 1.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4200 1.6775 1.6187 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0259 2.9116 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1316 3.7029 2.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5854 3.4576 0.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8197 4.8810 0.2215 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1128 5.9011 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7897 6.7147 -1.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6422 6.1148 -0.4038 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2632 7.1963 -1.3804 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9112 8.4963 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6762 8.7446 0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7951 9.4896 -1.8477 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8925 4.9346 -0.7827 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7997 4.3655 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9625 3.1226 0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6478 -2.6966 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5808 -2.2149 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1307 -3.7634 1.7406 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 -3.9577 1.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8865 -4.8535 0.3960 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3856 -6.2712 0.5149 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8153 -7.1003 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1181 -6.3720 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2911 -2.6736 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6960 -1.7173 2.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5393 -2.4413 0.9561 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7560 -3.1971 1.1630 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4483 -3.3636 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7478 -3.1974 -1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8171 -3.6906 -0.2891 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7495 -3.9955 0.7413 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5712 -5.3677 1.3133 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7282 -6.5022 0.3374 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5412 -7.8471 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6453 -6.5230 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1708 -3.8087 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9956 -4.7462 0.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6254 -2.6812 -0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4280 -2.6601 -1.6732 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4784 -1.6571 -1.3027 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6785 -0.6347 -0.5617 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3907 -1.2949 -0.0996 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1879 -0.7275 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0013 -1.1453 -1.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2644 0.1887 -0.2126 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4807 1.4653 0.3701 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5092 1.5716 1.4426 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4618 3.0158 1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2480 0.7796 2.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7602 2.5251 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6600 2.2280 -1.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1275 3.7694 -0.7212 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7074 4.0207 -0.5528 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5687 5.0283 0.5551 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2479 6.3282 0.3288 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0466 7.2775 1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8354 7.0924 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0529 4.4227 -1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7025 4.1548 -2.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 5.0627 -1.9260 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 4.6767 -1.2260 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4977 4.3848 -2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6602 4.8335 -3.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 3.6651 -1.9016 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1421 9.7036 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 9.5236 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 10.4606 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 5.8529 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6583 6.8564 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3037 6.0451 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 7.1324 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9948 4.3275 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 5.9610 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 4.2427 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3937 2.7169 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 1.8729 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 -0.0620 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -0.5250 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6740 -2.1531 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5693 -2.6343 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4306 -2.3329 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1071 -4.3290 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 -4.0026 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3757 -6.3435 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1255 -6.2235 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0166 -5.4018 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1590 -5.8222 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4426 -8.0764 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3864 -9.7102 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0796 -6.4872 -3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7463 -7.1999 -4.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1800 -3.3164 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7567 -1.8337 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0724 -3.9412 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9295 -2.6219 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1961 -2.3362 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2686 -3.8561 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7132 -4.9802 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6835 -0.3335 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2476 -0.4229 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5825 -0.9528 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7690 -0.9365 3.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0785 -0.4243 3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4172 0.7978 4.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9130 0.5616 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4445 1.7050 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9904 3.1547 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5992 2.9865 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6346 5.1608 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3566 6.5054 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1931 7.3795 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6661 6.9293 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5811 9.2838 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3504 8.3903 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2536 4.4913 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4110 -4.4340 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9251 -4.4923 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 -4.8115 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 -4.4398 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7806 -6.7875 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8079 -7.5522 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1078 -7.9391 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7740 -6.4510 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4935 -6.6633 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 -7.1595 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5672 -5.4284 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6131 -1.6167 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5715 -4.1448 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4112 -2.5597 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1954 -3.6995 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6546 -3.2909 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5456 -5.4587 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2628 -5.5259 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6906 -6.4942 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8321 -7.7464 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0980 -8.6580 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4715 -8.1452 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4810 -7.6013 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9124 -5.9967 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6719 -6.1943 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9534 -3.6184 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8490 -2.4292 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9273 -1.2687 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2513 -2.1600 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4634 0.1866 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2864 -0.2315 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3755 -1.1515 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2446 -0.1299 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5150 1.8094 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5139 1.4621 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5618 3.7554 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3811 3.1669 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5934 3.1930 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7720 1.0998 3.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7263 4.6098 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 3.0656 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9926 4.5944 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4803 5.2424 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3708 6.2195 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7576 8.1015 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0145 7.6391 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2752 6.6910 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4233 8.0586 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7760 7.4225 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0862 6.6483 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 5.8899 -2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 5.5705 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7628 3.8637 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 2.8651 -2.5516 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 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 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
18 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
32 33 2 0 0 0 0
32 34 1 0 0 0 0
29 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
49 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
14 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
60 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
72 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
87 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
94 99 1 0 0 0 0
99100 2 0 0 0 0
99101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
103105 1 0 0 0 0
55 5 1 0 0 0 0
83 79 1 0 0 0 0
105 9 1 0 0 0 0
1106 1 0 0 0 0
1107 1 0 0 0 0
1108 1 0 0 0 0
3109 1 0 0 0 0
3110 1 0 0 0 0
4111 1 0 0 0 0
4112 1 0 0 0 0
5113 1 1 0 0 0
6114 1 0 0 0 0
9115 1 1 0 0 0
10116 1 0 0 0 0
10117 1 0 0 0 0
13118 1 0 0 0 0
13119 1 0 0 0 0
14120 1 6 0 0 0
15121 1 0 0 0 0
18122 1 1 0 0 0
19123 1 0 0 0 0
19124 1 0 0 0 0
20125 1 0 0 0 0
20126 1 0 0 0 0
21127 1 0 0 0 0
21128 1 0 0 0 0
22129 1 0 0 0 0
24130 1 0 0 0 0
25131 1 0 0 0 0
25132 1 0 0 0 0
26133 1 0 0 0 0
29134 1 1 0 0 0
30135 1 0 0 0 0
30136 1 0 0 0 0
31137 1 0 0 0 0
31138 1 0 0 0 0
34139 1 0 0 0 0
35140 1 0 0 0 0
38141 1 1 0 0 0
39142 1 6 0 0 0
40143 1 0 0 0 0
40144 1 0 0 0 0
40145 1 0 0 0 0
41146 1 0 0 0 0
42147 1 0 0 0 0
45148 1 0 0 0 0
45149 1 0 0 0 0
46150 1 0 0 0 0
49151 1 1 0 0 0
50152 1 0 0 0 0
50153 1 0 0 0 0
52154 1 0 0 0 0
52155 1 0 0 0 0
54156 1 0 0 0 0
59157 1 0 0 0 0
60158 1 1 0 0 0
61159 1 0 0 0 0
61160 1 0 0 0 0
62161 1 1 0 0 0
63162 1 0 0 0 0
63163 1 0 0 0 0
63164 1 0 0 0 0
64165 1 0 0 0 0
64166 1 0 0 0 0
64167 1 0 0 0 0
67168 1 0 0 0 0
68169 1 0 0 0 0
68170 1 0 0 0 0
71171 1 0 0 0 0
72172 1 1 0 0 0
73173 1 0 0 0 0
73174 1 0 0 0 0
74175 1 6 0 0 0
75176 1 0 0 0 0
75177 1 0 0 0 0
75178 1 0 0 0 0
76179 1 0 0 0 0
76180 1 0 0 0 0
76181 1 0 0 0 0
80182 1 0 0 0 0
80183 1 0 0 0 0
81184 1 0 0 0 0
81185 1 0 0 0 0
82186 1 0 0 0 0
82187 1 0 0 0 0
83188 1 1 0 0 0
86189 1 0 0 0 0
87190 1 1 0 0 0
88191 1 6 0 0 0
89192 1 0 0 0 0
89193 1 0 0 0 0
89194 1 0 0 0 0
90195 1 0 0 0 0
93196 1 0 0 0 0
94197 1 1 0 0 0
95198 1 0 0 0 0
95199 1 0 0 0 0
96200 1 6 0 0 0
97201 1 0 0 0 0
97202 1 0 0 0 0
97203 1 0 0 0 0
98204 1 0 0 0 0
98205 1 0 0 0 0
98206 1 0 0 0 0
101207 1 0 0 0 0
102208 1 0 0 0 0
102209 1 0 0 0 0
105210 1 0 0 0 0
M END
3D MOL for NP0011064 (Piricyclamide TLGCMNGTERCLGLP)
RDKit 3D
210212 0 0 0 0 0 0 0 0999 V2000
-3.0427 9.5569 1.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4511 8.1292 2.7006 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 6.6531 1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7412 6.2529 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5518 5.0154 0.2998 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7284 5.3984 -0.8238 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3906 5.1466 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 6.0771 -1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5726 3.9549 -0.7670 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3150 2.7213 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9869 2.1710 1.2905 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 0.0525 1.4274 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8035 -0.6614 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 -2.1380 -0.1386 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0721 -2.8035 -1.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2181 -3.6136 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1594 -4.7234 -1.8747 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5309 -3.3110 -0.6164 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9138 -4.3431 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0722 -5.7362 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1029 -5.9993 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1111 -7.4386 -1.4516 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 -7.9650 -2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5740 -9.1145 -2.2934 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2914 -7.1522 -3.5551 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4973 -3.1090 -1.6455 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 -2.6535 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5712 -2.7704 -2.5798 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4742 -2.0425 -0.3731 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5533 -2.9386 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6650 -3.2480 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6980 -4.1294 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5034 -4.4691 1.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8206 -4.5441 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0079 -0.7522 -0.8223 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9504 0.0301 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9138 0.4834 -0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9282 0.3619 1.3078 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2707 0.0652 1.9489 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1246 -0.0925 3.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2767 0.9212 1.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4200 1.6775 1.6187 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0259 2.9116 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1316 3.7029 2.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5854 3.4576 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8197 4.8810 0.2215 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1128 5.9011 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7897 6.7147 -1.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6422 6.1148 -0.4038 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2632 7.1963 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9112 8.4963 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6762 8.7446 0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7951 9.4896 -1.8477 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8925 4.9346 -0.7827 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7997 4.3655 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9625 3.1226 0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6478 -2.6966 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5808 -2.2149 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1307 -3.7634 1.7406 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 -3.9577 1.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8865 -4.8535 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3856 -6.2712 0.5149 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8153 -7.1003 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1181 -6.3720 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2911 -2.6736 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6960 -1.7173 2.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5393 -2.4413 0.9561 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7560 -3.1971 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4483 -3.3636 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7478 -3.1974 -1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8171 -3.6906 -0.2891 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7495 -3.9955 0.7413 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5712 -5.3677 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7282 -6.5022 0.3374 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5412 -7.8471 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6453 -6.5230 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1708 -3.8087 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9956 -4.7462 0.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6254 -2.6812 -0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4280 -2.6601 -1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4784 -1.6571 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6785 -0.6347 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3907 -1.2949 -0.0996 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1879 -0.7275 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0013 -1.1453 -1.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2644 0.1887 -0.2126 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4807 1.4653 0.3701 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5092 1.5716 1.4426 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4618 3.0158 1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2480 0.7796 2.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7602 2.5251 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6600 2.2280 -1.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1275 3.7694 -0.7212 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7074 4.0207 -0.5528 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5687 5.0283 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2479 6.3282 0.3288 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0466 7.2775 1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8354 7.0924 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0529 4.4227 -1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7025 4.1548 -2.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 5.0627 -1.9260 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 4.6767 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4977 4.3848 -2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6602 4.8335 -3.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 3.6651 -1.9016 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1421 9.7036 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 9.5236 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 10.4606 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 5.8529 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6583 6.8564 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3037 6.0451 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 7.1324 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9948 4.3275 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 5.9610 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 4.2427 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3937 2.7169 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 1.8729 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 -0.0620 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -0.5250 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6740 -2.1531 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5693 -2.6343 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4306 -2.3329 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1071 -4.3290 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 -4.0026 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3757 -6.3435 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1255 -6.2235 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0166 -5.4018 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1590 -5.8222 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4426 -8.0764 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3864 -9.7102 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0796 -6.4872 -3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7463 -7.1999 -4.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1800 -3.3164 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7567 -1.8337 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0724 -3.9412 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9295 -2.6219 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1961 -2.3362 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2686 -3.8561 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7132 -4.9802 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6835 -0.3335 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2476 -0.4229 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5825 -0.9528 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7690 -0.9365 3.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0785 -0.4243 3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4172 0.7978 4.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9130 0.5616 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4445 1.7050 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9904 3.1547 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5992 2.9865 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6346 5.1608 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3566 6.5054 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1931 7.3795 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6661 6.9293 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5811 9.2838 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3504 8.3903 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2536 4.4913 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4110 -4.4340 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9251 -4.4923 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 -4.8115 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 -4.4398 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7806 -6.7875 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8079 -7.5522 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1078 -7.9391 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7740 -6.4510 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4935 -6.6633 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 -7.1595 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5672 -5.4284 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6131 -1.6167 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5715 -4.1448 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4112 -2.5597 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1954 -3.6995 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6546 -3.2909 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5456 -5.4587 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2628 -5.5259 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6906 -6.4942 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8321 -7.7464 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0980 -8.6580 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4715 -8.1452 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4810 -7.6013 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9124 -5.9967 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6719 -6.1943 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9534 -3.6184 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8490 -2.4292 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9273 -1.2687 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2513 -2.1600 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4634 0.1866 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2864 -0.2315 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3755 -1.1515 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2446 -0.1299 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5150 1.8094 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5139 1.4621 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5618 3.7554 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3811 3.1669 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5934 3.1930 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7720 1.0998 3.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7263 4.6098 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 3.0656 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9926 4.5944 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4803 5.2424 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3708 6.2195 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7576 8.1015 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0145 7.6391 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2752 6.6910 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4233 8.0586 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7760 7.4225 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0862 6.6483 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 5.8899 -2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 5.5705 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7628 3.8637 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 2.8651 -2.5516 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 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
18 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
32 33 2 0
32 34 1 0
29 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
38 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 2 0
49 54 1 0
54 55 1 0
55 56 2 0
14 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 1 0
60 65 1 0
65 66 2 0
65 67 1 0
67 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 1 0
74 75 1 0
74 76 1 0
72 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 2 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 1 0
87 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
96 98 1 0
94 99 1 0
99100 2 0
99101 1 0
101102 1 0
102103 1 0
103104 2 0
103105 1 0
55 5 1 0
83 79 1 0
105 9 1 0
1106 1 0
1107 1 0
1108 1 0
3109 1 0
3110 1 0
4111 1 0
4112 1 0
5113 1 1
6114 1 0
9115 1 1
10116 1 0
10117 1 0
13118 1 0
13119 1 0
14120 1 6
15121 1 0
18122 1 1
19123 1 0
19124 1 0
20125 1 0
20126 1 0
21127 1 0
21128 1 0
22129 1 0
24130 1 0
25131 1 0
25132 1 0
26133 1 0
29134 1 1
30135 1 0
30136 1 0
31137 1 0
31138 1 0
34139 1 0
35140 1 0
38141 1 1
39142 1 6
40143 1 0
40144 1 0
40145 1 0
41146 1 0
42147 1 0
45148 1 0
45149 1 0
46150 1 0
49151 1 1
50152 1 0
50153 1 0
52154 1 0
52155 1 0
54156 1 0
59157 1 0
60158 1 1
61159 1 0
61160 1 0
62161 1 1
63162 1 0
63163 1 0
63164 1 0
64165 1 0
64166 1 0
64167 1 0
67168 1 0
68169 1 0
68170 1 0
71171 1 0
72172 1 1
73173 1 0
73174 1 0
74175 1 6
75176 1 0
75177 1 0
75178 1 0
76179 1 0
76180 1 0
76181 1 0
80182 1 0
80183 1 0
81184 1 0
81185 1 0
82186 1 0
82187 1 0
83188 1 1
86189 1 0
87190 1 1
88191 1 6
89192 1 0
89193 1 0
89194 1 0
90195 1 0
93196 1 0
94197 1 1
95198 1 0
95199 1 0
96200 1 6
97201 1 0
97202 1 0
97203 1 0
98204 1 0
98205 1 0
98206 1 0
101207 1 0
102208 1 0
102209 1 0
105210 1 0
M END
3D SDF for NP0011064 (Piricyclamide TLGCMNGTERCLGLP)
Mrv1652307012121363D
210212 0 0 0 0 999 V2000
-3.0427 9.5569 1.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4511 8.1292 2.7006 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 6.6531 1.6277 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7412 6.2529 1.1819 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5518 5.0154 0.2998 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7284 5.3984 -0.8238 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3906 5.1466 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 6.0771 -1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5726 3.9549 -0.7670 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3150 2.7213 -0.4150 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9869 2.1710 1.2905 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 0.0525 1.4274 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8035 -0.6614 -0.2192 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4453 -2.1380 -0.1386 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0721 -2.8035 -1.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2181 -3.6136 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1594 -4.7234 -1.8747 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5309 -3.3110 -0.6164 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9138 -4.3431 0.3862 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0722 -5.7362 -0.0840 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1029 -5.9993 -1.1186 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1111 -7.4386 -1.4516 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 -7.9650 -2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5740 -9.1145 -2.2934 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2914 -7.1522 -3.5551 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4973 -3.1090 -1.6455 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 -2.6535 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5712 -2.7704 -2.5798 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4742 -2.0425 -0.3731 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5533 -2.9386 0.1437 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6650 -3.2480 -0.8055 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6980 -4.1294 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5034 -4.4691 1.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8206 -4.5441 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0079 -0.7522 -0.8223 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9504 0.0301 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9138 0.4834 -0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9282 0.3619 1.3078 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2707 0.0652 1.9489 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1246 -0.0925 3.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2767 0.9212 1.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4200 1.6775 1.6187 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0259 2.9116 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1316 3.7029 2.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5854 3.4576 0.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8197 4.8810 0.2215 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1128 5.9011 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7897 6.7147 -1.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6422 6.1148 -0.4038 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2632 7.1963 -1.3804 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9112 8.4963 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6762 8.7446 0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7951 9.4896 -1.8477 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8925 4.9346 -0.7827 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7997 4.3655 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9625 3.1226 0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6478 -2.6966 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5808 -2.2149 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1307 -3.7634 1.7406 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 -3.9577 1.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8865 -4.8535 0.3960 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3856 -6.2712 0.5149 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8153 -7.1003 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1181 -6.3720 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2911 -2.6736 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6960 -1.7173 2.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5393 -2.4413 0.9561 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7560 -3.1971 1.1630 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4483 -3.3636 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7478 -3.1974 -1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8171 -3.6906 -0.2891 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7495 -3.9955 0.7413 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5712 -5.3677 1.3133 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7282 -6.5022 0.3374 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5412 -7.8471 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6453 -6.5230 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1708 -3.8087 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9956 -4.7462 0.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6254 -2.6812 -0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4280 -2.6601 -1.6732 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4784 -1.6571 -1.3027 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6785 -0.6347 -0.5617 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3907 -1.2949 -0.0996 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1879 -0.7275 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0013 -1.1453 -1.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2644 0.1887 -0.2126 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4807 1.4653 0.3701 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5092 1.5716 1.4426 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4618 3.0158 1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2480 0.7796 2.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7602 2.5251 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6600 2.2280 -1.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1275 3.7694 -0.7212 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7074 4.0207 -0.5528 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5687 5.0283 0.5551 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2479 6.3282 0.3288 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0466 7.2775 1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8354 7.0924 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0529 4.4227 -1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7025 4.1548 -2.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 5.0627 -1.9260 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 4.6767 -1.2260 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4977 4.3848 -2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6602 4.8335 -3.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 3.6651 -1.9016 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1421 9.7036 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 9.5236 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 10.4606 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 5.8529 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6583 6.8564 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3037 6.0451 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 7.1324 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9948 4.3275 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 5.9610 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 4.2427 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3937 2.7169 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 1.8729 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 -0.0620 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -0.5250 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6740 -2.1531 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5693 -2.6343 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4306 -2.3329 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1071 -4.3290 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 -4.0026 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3757 -6.3435 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1255 -6.2235 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0166 -5.4018 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1590 -5.8222 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4426 -8.0764 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3864 -9.7102 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0796 -6.4872 -3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7463 -7.1999 -4.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1800 -3.3164 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7567 -1.8337 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0724 -3.9412 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9295 -2.6219 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1961 -2.3362 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2686 -3.8561 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7132 -4.9802 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6835 -0.3335 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2476 -0.4229 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5825 -0.9528 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7690 -0.9365 3.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0785 -0.4243 3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4172 0.7978 4.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9130 0.5616 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4445 1.7050 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9904 3.1547 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5992 2.9865 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6346 5.1608 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3566 6.5054 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1931 7.3795 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6661 6.9293 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5811 9.2838 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3504 8.3903 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2536 4.4913 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4110 -4.4340 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9251 -4.4923 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 -4.8115 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 -4.4398 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7806 -6.7875 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8079 -7.5522 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1078 -7.9391 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7740 -6.4510 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4935 -6.6633 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 -7.1595 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5672 -5.4284 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6131 -1.6167 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5715 -4.1448 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4112 -2.5597 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1954 -3.6995 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6546 -3.2909 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5456 -5.4587 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2628 -5.5259 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6906 -6.4942 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8321 -7.7464 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0980 -8.6580 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4715 -8.1452 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4810 -7.6013 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9124 -5.9967 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6719 -6.1943 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9534 -3.6184 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8490 -2.4292 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9273 -1.2687 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2513 -2.1600 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4634 0.1866 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2864 -0.2315 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3755 -1.1515 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2446 -0.1299 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5150 1.8094 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5139 1.4621 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5618 3.7554 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3811 3.1669 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5934 3.1930 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7720 1.0998 3.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7263 4.6098 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 3.0656 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9926 4.5944 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4803 5.2424 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3708 6.2195 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7576 8.1015 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0145 7.6391 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2752 6.6910 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4233 8.0586 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7760 7.4225 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0862 6.6483 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 5.8899 -2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 5.5705 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7628 3.8637 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 2.8651 -2.5516 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 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 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
18 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
32 33 2 0 0 0 0
32 34 1 0 0 0 0
29 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 2 0 0 0 0
49 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
14 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
60 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
72 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
87 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
94 99 1 0 0 0 0
99100 2 0 0 0 0
99101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 2 0 0 0 0
103105 1 0 0 0 0
55 5 1 0 0 0 0
83 79 1 0 0 0 0
105 9 1 0 0 0 0
1106 1 0 0 0 0
1107 1 0 0 0 0
1108 1 0 0 0 0
3109 1 0 0 0 0
3110 1 0 0 0 0
4111 1 0 0 0 0
4112 1 0 0 0 0
5113 1 1 0 0 0
6114 1 0 0 0 0
9115 1 1 0 0 0
10116 1 0 0 0 0
10117 1 0 0 0 0
13118 1 0 0 0 0
13119 1 0 0 0 0
14120 1 6 0 0 0
15121 1 0 0 0 0
18122 1 1 0 0 0
19123 1 0 0 0 0
19124 1 0 0 0 0
20125 1 0 0 0 0
20126 1 0 0 0 0
21127 1 0 0 0 0
21128 1 0 0 0 0
22129 1 0 0 0 0
24130 1 0 0 0 0
25131 1 0 0 0 0
25132 1 0 0 0 0
26133 1 0 0 0 0
29134 1 1 0 0 0
30135 1 0 0 0 0
30136 1 0 0 0 0
31137 1 0 0 0 0
31138 1 0 0 0 0
34139 1 0 0 0 0
35140 1 0 0 0 0
38141 1 1 0 0 0
39142 1 6 0 0 0
40143 1 0 0 0 0
40144 1 0 0 0 0
40145 1 0 0 0 0
41146 1 0 0 0 0
42147 1 0 0 0 0
45148 1 0 0 0 0
45149 1 0 0 0 0
46150 1 0 0 0 0
49151 1 1 0 0 0
50152 1 0 0 0 0
50153 1 0 0 0 0
52154 1 0 0 0 0
52155 1 0 0 0 0
54156 1 0 0 0 0
59157 1 0 0 0 0
60158 1 1 0 0 0
61159 1 0 0 0 0
61160 1 0 0 0 0
62161 1 1 0 0 0
63162 1 0 0 0 0
63163 1 0 0 0 0
63164 1 0 0 0 0
64165 1 0 0 0 0
64166 1 0 0 0 0
64167 1 0 0 0 0
67168 1 0 0 0 0
68169 1 0 0 0 0
68170 1 0 0 0 0
71171 1 0 0 0 0
72172 1 1 0 0 0
73173 1 0 0 0 0
73174 1 0 0 0 0
74175 1 6 0 0 0
75176 1 0 0 0 0
75177 1 0 0 0 0
75178 1 0 0 0 0
76179 1 0 0 0 0
76180 1 0 0 0 0
76181 1 0 0 0 0
80182 1 0 0 0 0
80183 1 0 0 0 0
81184 1 0 0 0 0
81185 1 0 0 0 0
82186 1 0 0 0 0
82187 1 0 0 0 0
83188 1 1 0 0 0
86189 1 0 0 0 0
87190 1 1 0 0 0
88191 1 6 0 0 0
89192 1 0 0 0 0
89193 1 0 0 0 0
89194 1 0 0 0 0
90195 1 0 0 0 0
93196 1 0 0 0 0
94197 1 1 0 0 0
95198 1 0 0 0 0
95199 1 0 0 0 0
96200 1 6 0 0 0
97201 1 0 0 0 0
97202 1 0 0 0 0
97203 1 0 0 0 0
98204 1 0 0 0 0
98205 1 0 0 0 0
98206 1 0 0 0 0
101207 1 0 0 0 0
102208 1 0 0 0 0
102209 1 0 0 0 0
105210 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011064
> <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])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([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@@]3([H])N(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])C1=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])SSC2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C63H105N19O20S3/c1-29(2)20-37-51(91)68-24-45(86)71-40(22-31(5)6)62(102)82-18-11-13-43(82)59(99)81-50(33(8)84)61(101)78-38(21-30(3)4)52(92)69-25-46(87)72-41-27-104-105-28-42(58(98)76-37)79-54(94)34(12-10-17-67-63(65)66)73-55(95)35(14-15-48(89)90)75-60(100)49(32(7)83)80-47(88)26-70-53(93)39(23-44(64)85)77-56(96)36(16-19-103-9)74-57(41)97/h29-43,49-50,83-84H,10-28H2,1-9H3,(H2,64,85)(H,68,91)(H,69,92)(H,70,93)(H,71,86)(H,72,87)(H,73,95)(H,74,97)(H,75,100)(H,76,98)(H,77,96)(H,78,101)(H,79,94)(H,80,88)(H,81,99)(H,89,90)(H4,65,66,67)/t32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,43+,49+,50+/m1/s1
> <INCHI_KEY>
CCULVWMSKMCNLG-UUKVWBFRSA-N
> <FORMULA>
C63H105N19O20S3
> <MOLECULAR_WEIGHT>
1544.83
> <EXACT_MASS>
1543.694540379
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
210
> <JCHEM_AVERAGE_POLARIZABILITY>
159.79307911429248
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(1R,4S,10S,16S,19S,22S,28S,31S,34S,40S,43S,46S)-46-(3-carbamimidamidopropyl)-34-(carbamoylmethyl)-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-(methylsulfanyl)ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecaazatricyclo[26.20.4.0^{12,16}]dopentacontan-43-yl]propanoic acid
> <ALOGPS_LOGP>
-1.11
> <JCHEM_LOGP>
-10.901029387358719
> <ALOGPS_LOGS>
-3.48
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.159513798738006
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6075547835316626
> <JCHEM_PKA_STRONGEST_BASIC>
11.526985971185974
> <JCHEM_POLAR_SURFACE_AREA>
610.4599999999998
> <JCHEM_REFRACTIVITY>
389.6539000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.09e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,4S,10S,16S,19S,22S,28S,31S,34S,40S,43S,46S)-46-(3-carbamimidamidopropyl)-34-(carbamoylmethyl)-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-(methylsulfanyl)ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecaazatricyclo[26.20.4.0^{12,16}]dopentacontan-43-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011064 (Piricyclamide TLGCMNGTERCLGLP)
RDKit 3D
210212 0 0 0 0 0 0 0 0999 V2000
-3.0427 9.5569 1.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4511 8.1292 2.7006 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 6.6531 1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7412 6.2529 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5518 5.0154 0.2998 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7284 5.3984 -0.8238 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3906 5.1466 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 6.0771 -1.6514 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5726 3.9549 -0.7670 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3150 2.7213 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9869 2.1710 1.2905 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0420 0.0525 1.4274 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8035 -0.6614 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 -2.1380 -0.1386 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0721 -2.8035 -1.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2181 -3.6136 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1594 -4.7234 -1.8747 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5309 -3.3110 -0.6164 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9138 -4.3431 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0722 -5.7362 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1029 -5.9993 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1111 -7.4386 -1.4516 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0095 -7.9650 -2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5740 -9.1145 -2.2934 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2914 -7.1522 -3.5551 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4973 -3.1090 -1.6455 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 -2.6535 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5712 -2.7704 -2.5798 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4742 -2.0425 -0.3731 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5533 -2.9386 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6650 -3.2480 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6980 -4.1294 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5034 -4.4691 1.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8206 -4.5441 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0079 -0.7522 -0.8223 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9504 0.0301 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9138 0.4834 -0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9282 0.3619 1.3078 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2707 0.0652 1.9489 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1246 -0.0925 3.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2767 0.9212 1.5834 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4200 1.6775 1.6187 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0259 2.9116 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1316 3.7029 2.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5854 3.4576 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8197 4.8810 0.2215 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1128 5.9011 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7897 6.7147 -1.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6422 6.1148 -0.4038 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2632 7.1963 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9112 8.4963 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6762 8.7446 0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7951 9.4896 -1.8477 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8925 4.9346 -0.7827 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7997 4.3655 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9625 3.1226 0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6478 -2.6966 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5808 -2.2149 1.9234 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1307 -3.7634 1.7406 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5324 -3.9577 1.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8865 -4.8535 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3856 -6.2712 0.5149 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8153 -7.1003 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1181 -6.3720 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2911 -2.6736 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6960 -1.7173 2.1543 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5393 -2.4413 0.9561 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7560 -3.1971 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4483 -3.3636 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7478 -3.1974 -1.1841 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8171 -3.6906 -0.2891 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7495 -3.9955 0.7413 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5712 -5.3677 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7282 -6.5022 0.3374 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5412 -7.8471 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6453 -6.5230 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1708 -3.8087 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9956 -4.7462 0.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6254 -2.6812 -0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4280 -2.6601 -1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4784 -1.6571 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6785 -0.6347 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3907 -1.2949 -0.0996 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1879 -0.7275 -0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0013 -1.1453 -1.9574 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2644 0.1887 -0.2126 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4807 1.4653 0.3701 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5092 1.5716 1.4426 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4618 3.0158 1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2480 0.7796 2.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7602 2.5251 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6600 2.2280 -1.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1275 3.7694 -0.7212 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7074 4.0207 -0.5528 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5687 5.0283 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2479 6.3282 0.3288 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0466 7.2775 1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8354 7.0924 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0529 4.4227 -1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7025 4.1548 -2.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7969 5.0627 -1.9260 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 4.6767 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4977 4.3848 -2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6602 4.8335 -3.3784 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3194 3.6651 -1.9016 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1421 9.7036 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7978 9.5236 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 10.4606 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 5.8529 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6583 6.8564 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3037 6.0451 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0869 7.1324 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9948 4.3275 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 5.9610 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1061 4.2427 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3937 2.7169 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 1.8729 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0294 -0.0620 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 -0.5250 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6740 -2.1531 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5693 -2.6343 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4306 -2.3329 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1071 -4.3290 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 -4.0026 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3757 -6.3435 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1255 -6.2235 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0166 -5.4018 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1590 -5.8222 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4426 -8.0764 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3864 -9.7102 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0796 -6.4872 -3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7463 -7.1999 -4.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1800 -3.3164 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7567 -1.8337 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0724 -3.9412 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9295 -2.6219 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1961 -2.3362 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2686 -3.8561 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7132 -4.9802 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6835 -0.3335 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2476 -0.4229 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5825 -0.9528 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7690 -0.9365 3.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0785 -0.4243 3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4172 0.7978 4.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9130 0.5616 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4445 1.7050 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9904 3.1547 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5992 2.9865 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6346 5.1608 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3566 6.5054 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1931 7.3795 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6661 6.9293 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5811 9.2838 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3504 8.3903 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2536 4.4913 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4110 -4.4340 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9251 -4.4923 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 -4.8115 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 -4.4398 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7806 -6.7875 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8079 -7.5522 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1078 -7.9391 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7740 -6.4510 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4935 -6.6633 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 -7.1595 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5672 -5.4284 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6131 -1.6167 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5715 -4.1448 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4112 -2.5597 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1954 -3.6995 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6546 -3.2909 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5456 -5.4587 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2628 -5.5259 2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6906 -6.4942 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8321 -7.7464 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0980 -8.6580 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4715 -8.1452 1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4810 -7.6013 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9124 -5.9967 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6719 -6.1943 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9534 -3.6184 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8490 -2.4292 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9273 -1.2687 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2513 -2.1600 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4634 0.1866 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2864 -0.2315 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3755 -1.1515 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2446 -0.1299 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5150 1.8094 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5139 1.4621 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5618 3.7554 1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3811 3.1669 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5934 3.1930 2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7720 1.0998 3.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7263 4.6098 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 3.0656 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9926 4.5944 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4803 5.2424 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3708 6.2195 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7576 8.1015 1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0145 7.6391 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2752 6.6910 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4233 8.0586 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7760 7.4225 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0862 6.6483 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 5.8899 -2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 5.5705 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7628 3.8637 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0634 2.8651 -2.5516 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 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
18 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
32 33 2 0
32 34 1 0
29 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
39 41 1 0
38 42 1 0
42 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 2 0
49 54 1 0
54 55 1 0
55 56 2 0
14 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 1 0
60 65 1 0
65 66 2 0
65 67 1 0
67 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 1 0
74 75 1 0
74 76 1 0
72 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 2 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
88 90 1 0
87 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
96 98 1 0
94 99 1 0
99100 2 0
99101 1 0
101102 1 0
102103 1 0
103104 2 0
103105 1 0
55 5 1 0
83 79 1 0
105 9 1 0
1106 1 0
1107 1 0
1108 1 0
3109 1 0
3110 1 0
4111 1 0
4112 1 0
5113 1 1
6114 1 0
9115 1 1
10116 1 0
10117 1 0
13118 1 0
13119 1 0
14120 1 6
15121 1 0
18122 1 1
19123 1 0
19124 1 0
20125 1 0
20126 1 0
21127 1 0
21128 1 0
22129 1 0
24130 1 0
25131 1 0
25132 1 0
26133 1 0
29134 1 1
30135 1 0
30136 1 0
31137 1 0
31138 1 0
34139 1 0
35140 1 0
38141 1 1
39142 1 6
40143 1 0
40144 1 0
40145 1 0
41146 1 0
42147 1 0
45148 1 0
45149 1 0
46150 1 0
49151 1 1
50152 1 0
50153 1 0
52154 1 0
52155 1 0
54156 1 0
59157 1 0
60158 1 1
61159 1 0
61160 1 0
62161 1 1
63162 1 0
63163 1 0
63164 1 0
64165 1 0
64166 1 0
64167 1 0
67168 1 0
68169 1 0
68170 1 0
71171 1 0
72172 1 1
73173 1 0
73174 1 0
74175 1 6
75176 1 0
75177 1 0
75178 1 0
76179 1 0
76180 1 0
76181 1 0
80182 1 0
80183 1 0
81184 1 0
81185 1 0
82186 1 0
82187 1 0
83188 1 1
86189 1 0
87190 1 1
88191 1 6
89192 1 0
89193 1 0
89194 1 0
90195 1 0
93196 1 0
94197 1 1
95198 1 0
95199 1 0
96200 1 6
97201 1 0
97202 1 0
97203 1 0
98204 1 0
98205 1 0
98206 1 0
101207 1 0
102208 1 0
102209 1 0
105210 1 0
M END
PDB for NP0011064 (Piricyclamide TLGCMNGTERCLGLP)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 -3.043 9.557 1.779 0.00 0.00 C+0 HETATM 2 S UNK 0 -2.451 8.129 2.701 0.00 0.00 S+0 HETATM 3 C UNK 0 -2.324 6.653 1.628 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.741 6.253 1.182 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.552 5.015 0.300 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.728 5.398 -0.824 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.391 5.147 -1.068 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.717 6.077 -1.651 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.573 3.955 -0.767 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.315 2.721 -0.415 0.00 0.00 C+0 HETATM 11 S UNK 0 -0.987 2.171 1.291 0.00 0.00 S+0 HETATM 12 S UNK 0 -1.042 0.053 1.427 0.00 0.00 S+0 HETATM 13 C UNK 0 -0.804 -0.661 -0.219 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.445 -2.138 -0.139 0.00 0.00 C+0 HETATM 15 N UNK 0 -1.072 -2.804 -1.244 0.00 0.00 N+0 HETATM 16 C UNK 0 -2.218 -3.614 -1.258 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.159 -4.723 -1.875 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.531 -3.311 -0.616 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.914 -4.343 0.386 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.072 -5.736 -0.084 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.103 -5.999 -1.119 0.00 0.00 C+0 HETATM 22 N UNK 0 -5.111 -7.439 -1.452 0.00 0.00 N+0 HETATM 23 C UNK 0 -6.010 -7.965 -2.406 0.00 0.00 C+0 HETATM 24 N UNK 0 -6.574 -9.114 -2.293 0.00 0.00 N+0 HETATM 25 N UNK 0 -6.291 -7.152 -3.555 0.00 0.00 N+0 HETATM 26 N UNK 0 -4.497 -3.109 -1.646 0.00 0.00 N+0 HETATM 27 C UNK 0 -5.822 -2.654 -1.542 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.571 -2.770 -2.580 0.00 0.00 O+0 HETATM 29 C UNK 0 -6.474 -2.042 -0.373 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.553 -2.939 0.144 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.665 -3.248 -0.806 0.00 0.00 C+0 HETATM 32 C UNK 0 -9.698 -4.129 -0.141 0.00 0.00 C+0 HETATM 33 O UNK 0 -9.503 -4.469 1.043 0.00 0.00 O+0 HETATM 34 O UNK 0 -10.821 -4.544 -0.824 0.00 0.00 O+0 HETATM 35 N UNK 0 -7.008 -0.752 -0.822 0.00 0.00 N+0 HETATM 36 C UNK 0 -7.950 0.030 -0.124 0.00 0.00 C+0 HETATM 37 O UNK 0 -8.914 0.483 -0.845 0.00 0.00 O+0 HETATM 38 C UNK 0 -7.928 0.362 1.308 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.271 0.065 1.949 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.125 -0.093 3.450 0.00 0.00 C+0 HETATM 41 O UNK 0 -10.277 0.921 1.583 0.00 0.00 O+0 HETATM 42 N UNK 0 -7.420 1.678 1.619 0.00 0.00 N+0 HETATM 43 C UNK 0 -8.026 2.912 1.418 0.00 0.00 C+0 HETATM 44 O UNK 0 -8.132 3.703 2.428 0.00 0.00 O+0 HETATM 45 C UNK 0 -8.585 3.458 0.154 0.00 0.00 C+0 HETATM 46 N UNK 0 -8.820 4.881 0.222 0.00 0.00 N+0 HETATM 47 C UNK 0 -8.113 5.901 -0.445 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.790 6.715 -1.145 0.00 0.00 O+0 HETATM 49 C UNK 0 -6.642 6.115 -0.404 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.263 7.196 -1.380 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.911 8.496 -1.053 0.00 0.00 C+0 HETATM 52 N UNK 0 -7.676 8.745 0.110 0.00 0.00 N+0 HETATM 53 O UNK 0 -6.795 9.490 -1.848 0.00 0.00 O+0 HETATM 54 N UNK 0 -5.893 4.935 -0.783 0.00 0.00 N+0 HETATM 55 C UNK 0 -4.800 4.365 -0.090 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.963 3.123 0.214 0.00 0.00 O+0 HETATM 57 C UNK 0 -0.648 -2.697 1.185 0.00 0.00 C+0 HETATM 58 O UNK 0 -1.581 -2.215 1.923 0.00 0.00 O+0 HETATM 59 N UNK 0 0.131 -3.763 1.741 0.00 0.00 N+0 HETATM 60 C UNK 0 1.532 -3.958 1.525 0.00 0.00 C+0 HETATM 61 C UNK 0 1.887 -4.854 0.396 0.00 0.00 C+0 HETATM 62 C UNK 0 1.386 -6.271 0.515 0.00 0.00 C+0 HETATM 63 C UNK 0 1.815 -7.100 -0.686 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.118 -6.372 0.572 0.00 0.00 C+0 HETATM 65 C UNK 0 2.291 -2.674 1.537 0.00 0.00 C+0 HETATM 66 O UNK 0 1.696 -1.717 2.154 0.00 0.00 O+0 HETATM 67 N UNK 0 3.539 -2.441 0.956 0.00 0.00 N+0 HETATM 68 C UNK 0 4.756 -3.197 1.163 0.00 0.00 C+0 HETATM 69 C UNK 0 5.448 -3.364 -0.135 0.00 0.00 C+0 HETATM 70 O UNK 0 4.748 -3.197 -1.184 0.00 0.00 O+0 HETATM 71 N UNK 0 6.817 -3.691 -0.289 0.00 0.00 N+0 HETATM 72 C UNK 0 7.750 -3.995 0.741 0.00 0.00 C+0 HETATM 73 C UNK 0 7.571 -5.368 1.313 0.00 0.00 C+0 HETATM 74 C UNK 0 7.728 -6.502 0.337 0.00 0.00 C+0 HETATM 75 C UNK 0 7.541 -7.847 1.084 0.00 0.00 C+0 HETATM 76 C UNK 0 6.645 -6.523 -0.739 0.00 0.00 C+0 HETATM 77 C UNK 0 9.171 -3.809 0.275 0.00 0.00 C+0 HETATM 78 O UNK 0 9.996 -4.746 0.560 0.00 0.00 O+0 HETATM 79 N UNK 0 9.625 -2.681 -0.443 0.00 0.00 N+0 HETATM 80 C UNK 0 10.428 -2.660 -1.673 0.00 0.00 C+0 HETATM 81 C UNK 0 11.478 -1.657 -1.303 0.00 0.00 C+0 HETATM 82 C UNK 0 10.678 -0.635 -0.562 0.00 0.00 C+0 HETATM 83 C UNK 0 9.391 -1.295 -0.100 0.00 0.00 C+0 HETATM 84 C UNK 0 8.188 -0.728 -0.755 0.00 0.00 C+0 HETATM 85 O UNK 0 8.001 -1.145 -1.957 0.00 0.00 O+0 HETATM 86 N UNK 0 7.264 0.189 -0.213 0.00 0.00 N+0 HETATM 87 C UNK 0 7.481 1.465 0.370 0.00 0.00 C+0 HETATM 88 C UNK 0 8.509 1.572 1.443 0.00 0.00 C+0 HETATM 89 C UNK 0 8.462 3.016 1.968 0.00 0.00 C+0 HETATM 90 O UNK 0 8.248 0.780 2.555 0.00 0.00 O+0 HETATM 91 C UNK 0 7.760 2.525 -0.649 0.00 0.00 C+0 HETATM 92 O UNK 0 8.660 2.228 -1.508 0.00 0.00 O+0 HETATM 93 N UNK 0 7.128 3.769 -0.721 0.00 0.00 N+0 HETATM 94 C UNK 0 5.707 4.021 -0.553 0.00 0.00 C+0 HETATM 95 C UNK 0 5.569 5.028 0.555 0.00 0.00 C+0 HETATM 96 C UNK 0 6.248 6.328 0.329 0.00 0.00 C+0 HETATM 97 C UNK 0 6.047 7.277 1.523 0.00 0.00 C+0 HETATM 98 C UNK 0 5.835 7.092 -0.886 0.00 0.00 C+0 HETATM 99 C UNK 0 5.053 4.423 -1.820 0.00 0.00 C+0 HETATM 100 O UNK 0 5.702 4.155 -2.891 0.00 0.00 O+0 HETATM 101 N UNK 0 3.797 5.063 -1.926 0.00 0.00 N+0 HETATM 102 C UNK 0 2.589 4.677 -1.226 0.00 0.00 C+0 HETATM 103 C UNK 0 1.498 4.385 -2.189 0.00 0.00 C+0 HETATM 104 O UNK 0 1.660 4.833 -3.378 0.00 0.00 O+0 HETATM 105 N UNK 0 0.319 3.665 -1.902 0.00 0.00 N+0 HETATM 106 H UNK 0 -4.142 9.704 1.888 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.798 9.524 0.714 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.571 10.461 2.213 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.854 5.853 2.237 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.658 6.856 0.780 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.304 6.045 2.096 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.087 7.132 0.600 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.995 4.327 0.981 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.267 5.961 -1.561 0.00 0.00 H+0 HETATM 115 H UNK 0 0.106 4.243 0.078 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.394 2.717 -0.643 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.911 1.873 -1.052 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.029 -0.062 -0.736 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.739 -0.525 -0.798 0.00 0.00 H+0 HETATM 120 H UNK 0 0.674 -2.153 -0.342 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.569 -2.634 -2.185 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.431 -2.333 -0.075 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.107 -4.329 1.192 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.819 -4.003 0.919 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.376 -6.343 0.829 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.126 -6.223 -0.401 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.017 -5.402 -2.038 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.159 -5.822 -0.759 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.443 -8.076 -0.975 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.386 -9.710 -1.480 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.080 -6.487 -3.493 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.746 -7.200 -4.440 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.180 -3.316 -2.649 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.757 -1.834 0.453 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.072 -3.941 0.368 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.930 -2.622 1.147 0.00 0.00 H+0 HETATM 137 H UNK 0 -9.196 -2.336 -1.130 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.269 -3.856 -1.654 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.713 -4.980 -1.731 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.684 -0.334 -1.749 0.00 0.00 H+0 HETATM 141 H UNK 0 -7.248 -0.423 1.765 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.582 -0.953 1.573 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.769 -0.937 3.818 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.079 -0.424 3.625 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.417 0.798 4.006 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.913 0.562 0.942 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.444 1.705 2.068 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.990 3.155 -0.734 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.599 2.986 -0.058 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.635 5.161 0.859 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.357 6.505 0.601 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.193 7.380 -1.480 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.666 6.929 -2.402 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.581 9.284 0.092 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.350 8.390 1.020 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.254 4.491 -1.691 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.411 -4.434 2.366 0.00 0.00 H+0 HETATM 158 H UNK 0 1.925 -4.492 2.462 0.00 0.00 H+0 HETATM 159 H UNK 0 2.949 -4.811 0.101 0.00 0.00 H+0 HETATM 160 H UNK 0 1.343 -4.440 -0.513 0.00 0.00 H+0 HETATM 161 H UNK 0 1.781 -6.787 1.415 0.00 0.00 H+0 HETATM 162 H UNK 0 2.808 -7.552 -0.547 0.00 0.00 H+0 HETATM 163 H UNK 0 1.108 -7.939 -0.857 0.00 0.00 H+0 HETATM 164 H UNK 0 1.774 -6.451 -1.575 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.494 -6.663 1.577 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.510 -7.160 -0.141 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.567 -5.428 0.223 0.00 0.00 H+0 HETATM 168 H UNK 0 3.613 -1.617 0.290 0.00 0.00 H+0 HETATM 169 H UNK 0 4.572 -4.145 1.705 0.00 0.00 H+0 HETATM 170 H UNK 0 5.411 -2.560 1.831 0.00 0.00 H+0 HETATM 171 H UNK 0 7.195 -3.700 -1.285 0.00 0.00 H+0 HETATM 172 H UNK 0 7.655 -3.291 1.617 0.00 0.00 H+0 HETATM 173 H UNK 0 6.546 -5.459 1.732 0.00 0.00 H+0 HETATM 174 H UNK 0 8.263 -5.526 2.185 0.00 0.00 H+0 HETATM 175 H UNK 0 8.691 -6.494 -0.207 0.00 0.00 H+0 HETATM 176 H UNK 0 7.832 -7.746 2.141 0.00 0.00 H+0 HETATM 177 H UNK 0 8.098 -8.658 0.556 0.00 0.00 H+0 HETATM 178 H UNK 0 6.471 -8.145 1.071 0.00 0.00 H+0 HETATM 179 H UNK 0 6.481 -7.601 -1.073 0.00 0.00 H+0 HETATM 180 H UNK 0 6.912 -5.997 -1.650 0.00 0.00 H+0 HETATM 181 H UNK 0 5.672 -6.194 -0.382 0.00 0.00 H+0 HETATM 182 H UNK 0 10.953 -3.618 -1.856 0.00 0.00 H+0 HETATM 183 H UNK 0 9.849 -2.429 -2.563 0.00 0.00 H+0 HETATM 184 H UNK 0 11.927 -1.269 -2.240 0.00 0.00 H+0 HETATM 185 H UNK 0 12.251 -2.160 -0.704 0.00 0.00 H+0 HETATM 186 H UNK 0 10.463 0.187 -1.274 0.00 0.00 H+0 HETATM 187 H UNK 0 11.286 -0.232 0.267 0.00 0.00 H+0 HETATM 188 H UNK 0 9.376 -1.151 1.002 0.00 0.00 H+0 HETATM 189 H UNK 0 6.245 -0.130 -0.255 0.00 0.00 H+0 HETATM 190 H UNK 0 6.515 1.809 0.854 0.00 0.00 H+0 HETATM 191 H UNK 0 9.514 1.462 1.028 0.00 0.00 H+0 HETATM 192 H UNK 0 8.562 3.755 1.163 0.00 0.00 H+0 HETATM 193 H UNK 0 9.381 3.167 2.610 0.00 0.00 H+0 HETATM 194 H UNK 0 7.593 3.193 2.600 0.00 0.00 H+0 HETATM 195 H UNK 0 8.772 1.100 3.333 0.00 0.00 H+0 HETATM 196 H UNK 0 7.726 4.610 -0.916 0.00 0.00 H+0 HETATM 197 H UNK 0 5.187 3.066 -0.231 0.00 0.00 H+0 HETATM 198 H UNK 0 5.993 4.594 1.500 0.00 0.00 H+0 HETATM 199 H UNK 0 4.480 5.242 0.687 0.00 0.00 H+0 HETATM 200 H UNK 0 7.371 6.220 0.275 0.00 0.00 H+0 HETATM 201 H UNK 0 6.758 8.101 1.411 0.00 0.00 H+0 HETATM 202 H UNK 0 5.014 7.639 1.462 0.00 0.00 H+0 HETATM 203 H UNK 0 6.275 6.691 2.425 0.00 0.00 H+0 HETATM 204 H UNK 0 6.423 8.059 -0.851 0.00 0.00 H+0 HETATM 205 H UNK 0 4.776 7.423 -0.845 0.00 0.00 H+0 HETATM 206 H UNK 0 6.086 6.648 -1.847 0.00 0.00 H+0 HETATM 207 H UNK 0 3.722 5.890 -2.568 0.00 0.00 H+0 HETATM 208 H UNK 0 2.306 5.571 -0.595 0.00 0.00 H+0 HETATM 209 H UNK 0 2.763 3.864 -0.504 0.00 0.00 H+0 HETATM 210 H UNK 0 0.063 2.865 -2.552 0.00 0.00 H+0 CONECT 1 2 106 107 108 CONECT 2 1 3 CONECT 3 2 4 109 110 CONECT 4 3 5 111 112 CONECT 5 4 6 55 113 CONECT 6 5 7 114 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 105 115 CONECT 10 9 11 116 117 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 118 119 CONECT 14 13 15 57 120 CONECT 15 14 16 121 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 26 122 CONECT 19 18 20 123 124 CONECT 20 19 21 125 126 CONECT 21 20 22 127 128 CONECT 22 21 23 129 CONECT 23 22 24 25 CONECT 24 23 130 CONECT 25 23 131 132 CONECT 26 18 27 133 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 35 134 CONECT 30 29 31 135 136 CONECT 31 30 32 137 138 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 139 CONECT 35 29 36 140 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 42 141 CONECT 39 38 40 41 142 CONECT 40 39 143 144 145 CONECT 41 39 146 CONECT 42 38 43 147 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 148 149 CONECT 46 45 47 150 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 54 151 CONECT 50 49 51 152 153 CONECT 51 50 52 53 CONECT 52 51 154 155 CONECT 53 51 CONECT 54 49 55 156 CONECT 55 54 56 5 CONECT 56 55 CONECT 57 14 58 59 CONECT 58 57 CONECT 59 57 60 157 CONECT 60 59 61 65 158 CONECT 61 60 62 159 160 CONECT 62 61 63 64 161 CONECT 63 62 162 163 164 CONECT 64 62 165 166 167 CONECT 65 60 66 67 CONECT 66 65 CONECT 67 65 68 168 CONECT 68 67 69 169 170 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 171 CONECT 72 71 73 77 172 CONECT 73 72 74 173 174 CONECT 74 73 75 76 175 CONECT 75 74 176 177 178 CONECT 76 74 179 180 181 CONECT 77 72 78 79 CONECT 78 77 CONECT 79 77 80 83 CONECT 80 79 81 182 183 CONECT 81 80 82 184 185 CONECT 82 81 83 186 187 CONECT 83 82 84 79 188 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 189 CONECT 87 86 88 91 190 CONECT 88 87 89 90 191 CONECT 89 88 192 193 194 CONECT 90 88 195 CONECT 91 87 92 93 CONECT 92 91 CONECT 93 91 94 196 CONECT 94 93 95 99 197 CONECT 95 94 96 198 199 CONECT 96 95 97 98 200 CONECT 97 96 201 202 203 CONECT 98 96 204 205 206 CONECT 99 94 100 101 CONECT 100 99 CONECT 101 99 102 207 CONECT 102 101 103 208 209 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 9 210 CONECT 106 1 CONECT 107 1 CONECT 108 1 CONECT 109 3 CONECT 110 3 CONECT 111 4 CONECT 112 4 CONECT 113 5 CONECT 114 6 CONECT 115 9 CONECT 116 10 CONECT 117 10 CONECT 118 13 CONECT 119 13 CONECT 120 14 CONECT 121 15 CONECT 122 18 CONECT 123 19 CONECT 124 19 CONECT 125 20 CONECT 126 20 CONECT 127 21 CONECT 128 21 CONECT 129 22 CONECT 130 24 CONECT 131 25 CONECT 132 25 CONECT 133 26 CONECT 134 29 CONECT 135 30 CONECT 136 30 CONECT 137 31 CONECT 138 31 CONECT 139 34 CONECT 140 35 CONECT 141 38 CONECT 142 39 CONECT 143 40 CONECT 144 40 CONECT 145 40 CONECT 146 41 CONECT 147 42 CONECT 148 45 CONECT 149 45 CONECT 150 46 CONECT 151 49 CONECT 152 50 CONECT 153 50 CONECT 154 52 CONECT 155 52 CONECT 156 54 CONECT 157 59 CONECT 158 60 CONECT 159 61 CONECT 160 61 CONECT 161 62 CONECT 162 63 CONECT 163 63 CONECT 164 63 CONECT 165 64 CONECT 166 64 CONECT 167 64 CONECT 168 67 CONECT 169 68 CONECT 170 68 CONECT 171 71 CONECT 172 72 CONECT 173 73 CONECT 174 73 CONECT 175 74 CONECT 176 75 CONECT 177 75 CONECT 178 75 CONECT 179 76 CONECT 180 76 CONECT 181 76 CONECT 182 80 CONECT 183 80 CONECT 184 81 CONECT 185 81 CONECT 186 82 CONECT 187 82 CONECT 188 83 CONECT 189 86 CONECT 190 87 CONECT 191 88 CONECT 192 89 CONECT 193 89 CONECT 194 89 CONECT 195 90 CONECT 196 93 CONECT 197 94 CONECT 198 95 CONECT 199 95 CONECT 200 96 CONECT 201 97 CONECT 202 97 CONECT 203 97 CONECT 204 98 CONECT 205 98 CONECT 206 98 CONECT 207 101 CONECT 208 102 CONECT 209 102 CONECT 210 105 MASTER 0 0 0 0 0 0 0 0 210 0 424 0 END SMILES for NP0011064 (Piricyclamide TLGCMNGTERCLGLP)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([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@]2([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@@]3([H])N(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])C1=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])C([H])([H])SSC2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H] INCHI for NP0011064 (Piricyclamide TLGCMNGTERCLGLP)InChI=1S/C63H105N19O20S3/c1-29(2)20-37-51(91)68-24-45(86)71-40(22-31(5)6)62(102)82-18-11-13-43(82)59(99)81-50(33(8)84)61(101)78-38(21-30(3)4)52(92)69-25-46(87)72-41-27-104-105-28-42(58(98)76-37)79-54(94)34(12-10-17-67-63(65)66)73-55(95)35(14-15-48(89)90)75-60(100)49(32(7)83)80-47(88)26-70-53(93)39(23-44(64)85)77-56(96)36(16-19-103-9)74-57(41)97/h29-43,49-50,83-84H,10-28H2,1-9H3,(H2,64,85)(H,68,91)(H,69,92)(H,70,93)(H,71,86)(H,72,87)(H,73,95)(H,74,97)(H,75,100)(H,76,98)(H,77,96)(H,78,101)(H,79,94)(H,80,88)(H,81,99)(H,89,90)(H4,65,66,67)/t32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,43+,49+,50+/m1/s1 3D Structure for NP0011064 (Piricyclamide TLGCMNGTERCLGLP) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H105N19O20S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1544.8300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1543.69454 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(1R,4S,10S,16S,19S,22S,28S,31S,34S,40S,43S,46S)-46-(3-carbamimidamidopropyl)-34-(carbamoylmethyl)-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-(methylsulfanyl)ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecaazatricyclo[26.20.4.0^{12,16}]dopentacontan-43-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(1R,4S,10S,16S,19S,22S,28S,31S,34S,40S,43S,46S)-46-(3-carbamimidamidopropyl)-34-(carbamoylmethyl)-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-(methylsulfanyl)ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecaazatricyclo[26.20.4.0^{12,16}]dopentacontan-43-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CSCC[C@@H]1NC(=O)[C@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H105N19O20S3/c1-29(2)20-37-51(91)68-24-45(86)71-40(22-31(5)6)62(102)82-18-11-13-43(82)59(99)81-50(33(8)84)61(101)78-38(21-30(3)4)52(92)69-25-46(87)72-41-27-104-105-28-42(58(98)76-37)79-54(94)34(12-10-17-67-63(65)66)73-55(95)35(14-15-48(89)90)75-60(100)49(32(7)83)80-47(88)26-70-53(93)39(23-44(64)85)77-56(96)36(16-19-103-9)74-57(41)97/h29-43,49-50,83-84H,10-28H2,1-9H3,(H2,64,85)(H,68,91)(H,69,92)(H,70,93)(H,71,86)(H,72,87)(H,73,95)(H,74,97)(H,75,100)(H,76,98)(H,77,96)(H,78,101)(H,79,94)(H,80,88)(H,81,99)(H,89,90)(H4,65,66,67)/t32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,43+,49+,50+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CCULVWMSKMCNLG-UUKVWBFRSA-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 | NPA028875 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684890 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
