Showing NP-Card for Keratinicyclin A (NP0019076)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:37:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:29:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019076 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Keratinicyclin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Keratinicyclin A is found in Amycolatopsis and Amycolatopsis keratiniphila. Based on a literature review very few articles have been published on (1S,2R,18R,22R,25S,28R,31R,43S)-2-{[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-25-benzyl-5-chloro-51-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-20,23,26,29,35,40,45,47-octahydroxy-38-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,19-trioxa-21,24,27,30,44,46-hexaazanonacyclo[29.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1³²,³⁶.0¹⁰,²⁸.0¹⁸,²².0³⁷,⁴²]Tripentaconta-3,5,8,10,12(51),14,16,20,23,26,29,32(48),33,35,37(42),38,40,44,46,49,52-henicosaene-43-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019076 (Keratinicyclin A)
Mrv1652307042107433D
199212 0 0 0 0 999 V2000
2.8851 6.8561 -5.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
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67166 1 0 0 0 0
68167 1 0 0 0 0
69168 1 0 0 0 0
72169 1 0 0 0 0
73170 1 6 0 0 0
76171 1 0 0 0 0
77172 1 6 0 0 0
80173 1 0 0 0 0
81174 1 6 0 0 0
84175 1 0 0 0 0
85176 1 6 0 0 0
88177 1 0 0 0 0
90178 1 0 0 0 0
92179 1 0 0 0 0
93180 1 0 0 0 0
96181 1 6 0 0 0
98182 1 1 0 0 0
99183 1 0 0 0 0
99184 1 0 0 0 0
100185 1 0 0 0 0
101186 1 6 0 0 0
102187 1 0 0 0 0
103188 1 1 0 0 0
104189 1 0 0 0 0
105190 1 1 0 0 0
106191 1 0 0 0 0
109192 1 0 0 0 0
111193 1 0 0 0 0
112194 1 0 0 0 0
114195 1 0 0 0 0
116196 1 6 0 0 0
117197 1 0 0 0 0
117198 1 0 0 0 0
117199 1 0 0 0 0
M END
3D MOL for NP0019076 (Keratinicyclin A)
RDKit 3D
199212 0 0 0 0 0 0 0 0999 V2000
2.8851 6.8561 -5.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0118 7.4339 -4.8055 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 6.7376 -3.5767 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6652 6.0888 -3.4818 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8216 4.6697 -3.8362 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0555 6.1721 -2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3086 6.1863 -1.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9934 5.7174 0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9377 4.4244 0.2780 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1762 3.6789 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1804 3.1372 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7726 1.9213 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4145 1.2543 1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4151 1.7851 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2135 1.1207 4.1820 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1850 2.9914 2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0685 0.0184 2.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9415 -1.1423 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0329 -1.5061 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 -2.7369 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9888 -3.6792 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9262 -3.2866 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9023 -2.1078 1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8542 -1.7100 2.6866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8611 -0.8014 2.3185 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4476 0.4741 2.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1612 1.3414 3.3077 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2746 2.5786 3.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2059 2.1599 4.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7672 0.7824 4.5510 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9432 1.3676 4.9626 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9414 -0.7104 4.4993 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9078 -1.4123 5.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1417 -1.0507 3.0152 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1233 -0.1503 2.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3195 -0.6394 2.1907 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2335 -0.7541 0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7538 0.4301 0.2620 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5518 0.3274 -1.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6801 1.6124 0.4883 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9862 2.8157 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4478 1.5773 1.7537 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7527 2.0567 1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5153 0.2023 2.3898 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6156 -0.4438 1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0383 -4.1999 1.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9546 -4.3804 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6862 -5.3369 -0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5064 -5.4938 -1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5582 -4.6490 -2.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8472 -3.6806 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9936 -3.5780 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2362 -4.6594 -3.4372 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2145 -3.7424 -3.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2083 -3.4643 -5.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2263 -3.1095 -5.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8896 -3.6345 -5.4995 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2120 -4.3843 -4.4886 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1737 -3.4456 -3.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7167 -2.4922 -3.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7992 -3.4173 -4.1599 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6324 -3.8950 -3.4877 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2964 -5.3326 -3.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0778 -5.6990 -5.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0575 -6.2404 -5.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9405 -6.5964 -7.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6768 -6.3672 -7.8836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6833 -5.8258 -7.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8368 -5.4800 -5.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 -3.0382 -3.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2197 -2.7859 -4.9244 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5332 -2.5189 -2.7259 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0602 -2.9780 -1.4494 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3231 -2.5385 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 -3.5336 -1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8334 -1.2968 -0.6922 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5701 -0.1742 -1.1894 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9776 1.2029 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3898 1.4142 -2.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 2.2486 -0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 3.5168 0.2728 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0427 3.7567 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7380 5.0115 1.8699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 3.2615 2.3175 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0502 2.1094 3.1790 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5228 2.3516 4.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 3.3810 4.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 1.2221 5.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4201 1.6016 3.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0409 1.9411 4.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2867 1.4401 4.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8747 1.8317 6.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9508 0.6021 4.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3508 0.2364 2.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9678 -0.6115 1.9615 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2157 -1.1652 1.9872 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1021 -0.3856 2.6821 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2411 -0.8810 3.1926 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4731 -0.5681 2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3316 -1.1257 1.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2951 -2.3418 3.5422 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9305 -2.4894 4.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8465 -2.8096 3.7469 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7382 -4.0983 4.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1663 -2.6075 2.3943 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9448 -3.3302 1.4765 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1038 0.7352 2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5836 0.4265 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2789 0.0160 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9759 -0.0402 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9279 0.2770 -1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2199 0.6744 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5521 0.7538 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8530 1.1681 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8181 7.3997 -1.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3730 7.6793 -2.4851 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9030 7.7101 -2.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8447 7.4025 -6.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 5.7932 -5.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 6.8158 -5.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 5.9160 -3.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 6.5226 -4.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 4.4454 -3.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 4.5223 -4.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4912 5.2146 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 7.0051 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9087 5.3946 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8188 4.1745 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7561 3.5286 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6151 1.6881 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 3.3344 3.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2989 -0.6755 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 -4.7621 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9840 -0.8108 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9665 1.7985 2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9900 3.0905 2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8741 3.3136 4.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1328 1.1657 4.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0337 0.9861 5.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6498 1.3986 4.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8942 -0.9491 5.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3091 -0.7860 5.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6107 -2.0463 2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5138 -1.7111 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8044 0.6717 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7140 -0.1710 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4205 1.6001 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0840 3.2743 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0533 2.3289 2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0136 2.8198 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8003 0.3706 3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3431 -0.6559 2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 -6.1340 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0810 -6.3925 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6605 -2.9238 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3822 -2.7579 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8226 -5.6317 -3.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5249 -3.2625 -6.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7853 -5.3333 -4.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4309 -2.8627 -5.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8683 -3.9209 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3493 -5.5563 -3.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0524 -6.0167 -3.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 -6.4279 -5.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7294 -7.0266 -7.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5590 -6.6570 -8.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 -5.6457 -7.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0276 -5.0714 -5.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -1.5672 -2.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0931 -4.0350 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -1.0356 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 -0.4278 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9153 2.0225 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8192 4.1363 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9307 3.8110 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3217 1.3234 2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 0.2907 4.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5649 2.5920 5.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7910 1.5312 6.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8867 0.1930 4.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6937 -1.1422 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4979 -0.3444 4.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3777 -0.9984 2.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6109 0.5136 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0647 -1.8199 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7834 -2.9467 2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8837 -2.1890 4.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4330 -2.1194 4.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6281 -4.2173 5.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2077 -3.0979 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5952 -4.2649 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5681 -0.3437 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6827 0.2133 -2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9217 0.8953 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4596 1.3811 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 8.7216 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3511 7.7464 -3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1078 8.6403 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2408 6.8155 -1.7195 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
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
14 16 2 0
13 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
27 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
22 46 1 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
50 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
67 68 1 0
68 69 2 0
62 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
78 79 2 0
78 80 1 0
80 81 1 0
81 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 2 0
86 88 1 0
85 89 1 0
89 90 2 0
90 91 1 0
91 92 1 0
91 93 2 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
98101 1 0
101102 1 0
101103 1 0
103104 1 0
103105 1 0
105106 1 0
94107 2 0
107108 1 0
108109 2 0
109110 1 0
110111 2 0
111112 1 0
112113 2 0
113114 1 0
7115 1 0
115116 1 0
116117 1 0
116 3 1 0
81 9 1 0
107 89 1 0
113108 1 0
16 10 1 0
23 18 2 0
34 25 1 0
44 36 1 0
52 47 1 0
58 53 1 0
69 64 1 0
110 77 1 0
73 20 1 0
105 96 1 0
1118 1 0
1119 1 0
1120 1 0
3121 1 6
4122 1 6
5123 1 0
5124 1 0
6125 1 0
6126 1 0
7127 1 6
9128 1 6
11129 1 0
12130 1 0
16131 1 0
19132 1 0
21133 1 0
25134 1 6
27135 1 6
28136 1 0
28137 1 0
29138 1 0
30139 1 1
31140 1 0
32141 1 1
33142 1 0
34143 1 1
36144 1 1
38145 1 1
39146 1 0
40147 1 6
41148 1 0
42149 1 1
43150 1 0
44151 1 1
45152 1 0
48153 1 0
49154 1 0
51155 1 0
52156 1 0
53157 1 6
57158 1 0
58159 1 6
61160 1 0
62161 1 1
63162 1 0
63163 1 0
65164 1 0
66165 1 0
67166 1 0
68167 1 0
69168 1 0
72169 1 0
73170 1 6
76171 1 0
77172 1 6
80173 1 0
81174 1 6
84175 1 0
85176 1 6
88177 1 0
90178 1 0
92179 1 0
93180 1 0
96181 1 6
98182 1 1
99183 1 0
99184 1 0
100185 1 0
101186 1 6
102187 1 0
103188 1 1
104189 1 0
105190 1 1
106191 1 0
109192 1 0
111193 1 0
112194 1 0
114195 1 0
116196 1 6
117197 1 0
117198 1 0
117199 1 0
M END
3D SDF for NP0019076 (Keratinicyclin A)
Mrv1652307042107433D
199212 0 0 0 0 999 V2000
2.8851 6.8561 -5.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0118 7.4339 -4.8055 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 6.7376 -3.5767 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6652 6.0888 -3.4818 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8216 4.6697 -3.8362 N 0 0 2 0 0 0 0 0 0 0 0 0
0.0555 6.1721 -2.0834 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3086 6.1863 -1.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9934 5.7174 0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9377 4.4244 0.2780 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1762 3.6789 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1804 3.1372 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7726 1.9213 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4145 1.2543 1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4151 1.7851 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2135 1.1207 4.1820 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1850 2.9914 2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0685 0.0184 2.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9415 -1.1423 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0329 -1.5061 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0244 -2.7369 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9888 -3.6792 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9262 -3.2866 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9023 -2.1078 1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8542 -1.7100 2.6866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8611 -0.8014 2.3185 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4476 0.4741 2.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1612 1.3414 3.3077 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2746 2.5786 3.6705 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2059 2.1599 4.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7672 0.7824 4.5510 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.3231 -2.5385 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 -3.5336 -1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8334 -1.2968 -0.6922 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5701 -0.1742 -1.1894 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9776 1.2029 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3898 1.4142 -2.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8550 2.2486 -0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 3.5168 0.2728 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0427 3.7567 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7380 5.0115 1.8699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 3.2615 2.3175 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0502 2.1094 3.1790 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5228 2.3516 4.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 3.3810 4.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 1.2221 5.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4201 1.6016 3.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0409 1.9411 4.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2867 1.4401 4.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8747 1.8317 6.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9508 0.6021 4.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3508 0.2364 2.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9678 -0.6115 1.9615 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2157 -1.1652 1.9872 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1021 -0.3856 2.6821 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2411 -0.8810 3.1926 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4731 -0.5681 2.3632 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3316 -1.1257 1.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2951 -2.3418 3.5422 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9305 -2.4894 4.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8465 -2.8096 3.7469 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7382 -4.0983 4.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1663 -2.6075 2.3943 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9448 -3.3302 1.4765 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1038 0.7352 2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5836 0.4265 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2789 0.0160 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9759 -0.0402 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9279 0.2770 -1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2199 0.6744 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5521 0.7538 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8530 1.1681 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8181 7.3997 -1.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3730 7.6793 -2.4851 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9030 7.7101 -2.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8447 7.4025 -6.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 5.7932 -5.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9096 6.8158 -5.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 5.9160 -3.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 6.5226 -4.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 4.4454 -3.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 4.5223 -4.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4912 5.2146 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 7.0051 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9087 5.3946 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8188 4.1745 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7561 3.5286 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8782 3.3344 3.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8741 3.3136 4.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8942 -0.9491 5.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0533 2.3289 2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0136 2.8198 2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8003 0.3706 3.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3431 -0.6559 2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 -6.1340 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0810 -6.3925 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6605 -2.9238 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3822 -2.7579 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8226 -5.6317 -3.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5249 -3.2625 -6.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7853 -5.3333 -4.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4309 -2.8627 -5.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8683 -3.9209 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3493 -5.5563 -3.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0524 -6.0167 -3.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 -6.4279 -5.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7294 -7.0266 -7.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5590 -6.6570 -8.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2925 -5.6457 -7.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0276 -5.0714 -5.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0950 -1.5672 -2.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0931 -4.0350 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -1.0356 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 -0.4278 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9153 2.0225 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8192 4.1363 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9307 3.8110 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3217 1.3234 2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7763 0.2907 4.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5649 2.5920 5.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7910 1.5312 6.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8867 0.1930 4.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6937 -1.1422 0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4979 -0.3444 4.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3777 -0.9984 2.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6109 0.5136 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0647 -1.8199 0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7834 -2.9467 2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8837 -2.1890 4.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4330 -2.1194 4.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6281 -4.2173 5.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2077 -3.0979 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5952 -4.2649 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5681 -0.3437 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6827 0.2133 -2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9217 0.8953 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4596 1.3811 -0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 8.7216 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3511 7.7464 -3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1078 8.6403 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2408 6.8155 -1.7195 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
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
13 17 1 0 0 0 0
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18 19 1 0 0 0 0
19 20 2 0 0 0 0
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24 25 1 0 0 0 0
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49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
50 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
62 70 1 0 0 0 0
70 71 2 0 0 0 0
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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
78 79 2 0 0 0 0
78 80 1 0 0 0 0
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82 84 1 0 0 0 0
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85 86 1 0 0 0 0
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85 89 1 0 0 0 0
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90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 2 0 0 0 0
93 94 1 0 0 0 0
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95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
98101 1 0 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
103105 1 0 0 0 0
105106 1 0 0 0 0
94107 2 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
109110 1 0 0 0 0
110111 2 0 0 0 0
111112 1 0 0 0 0
112113 2 0 0 0 0
113114 1 0 0 0 0
7115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
116 3 1 0 0 0 0
81 9 1 0 0 0 0
107 89 1 0 0 0 0
113108 1 0 0 0 0
16 10 1 0 0 0 0
23 18 2 0 0 0 0
34 25 1 0 0 0 0
44 36 1 0 0 0 0
52 47 1 0 0 0 0
58 53 1 0 0 0 0
69 64 1 0 0 0 0
110 77 1 0 0 0 0
73 20 1 0 0 0 0
105 96 1 0 0 0 0
1118 1 0 0 0 0
1119 1 0 0 0 0
1120 1 0 0 0 0
3121 1 6 0 0 0
4122 1 6 0 0 0
5123 1 0 0 0 0
5124 1 0 0 0 0
6125 1 0 0 0 0
6126 1 0 0 0 0
7127 1 6 0 0 0
9128 1 6 0 0 0
11129 1 0 0 0 0
12130 1 0 0 0 0
16131 1 0 0 0 0
19132 1 0 0 0 0
21133 1 0 0 0 0
25134 1 6 0 0 0
27135 1 6 0 0 0
28136 1 0 0 0 0
28137 1 0 0 0 0
29138 1 0 0 0 0
30139 1 1 0 0 0
31140 1 0 0 0 0
32141 1 1 0 0 0
33142 1 0 0 0 0
34143 1 1 0 0 0
36144 1 1 0 0 0
38145 1 1 0 0 0
39146 1 0 0 0 0
40147 1 6 0 0 0
41148 1 0 0 0 0
42149 1 1 0 0 0
43150 1 0 0 0 0
44151 1 1 0 0 0
45152 1 0 0 0 0
48153 1 0 0 0 0
49154 1 0 0 0 0
51155 1 0 0 0 0
52156 1 0 0 0 0
53157 1 6 0 0 0
57158 1 0 0 0 0
58159 1 6 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
65164 1 0 0 0 0
66165 1 0 0 0 0
67166 1 0 0 0 0
68167 1 0 0 0 0
69168 1 0 0 0 0
72169 1 0 0 0 0
73170 1 6 0 0 0
76171 1 0 0 0 0
77172 1 6 0 0 0
80173 1 0 0 0 0
81174 1 6 0 0 0
84175 1 0 0 0 0
85176 1 6 0 0 0
88177 1 0 0 0 0
90178 1 0 0 0 0
92179 1 0 0 0 0
93180 1 0 0 0 0
96181 1 6 0 0 0
98182 1 1 0 0 0
99183 1 0 0 0 0
99184 1 0 0 0 0
100185 1 0 0 0 0
101186 1 6 0 0 0
102187 1 0 0 0 0
103188 1 1 0 0 0
104189 1 0 0 0 0
105190 1 1 0 0 0
106191 1 0 0 0 0
109192 1 0 0 0 0
111193 1 0 0 0 0
112194 1 0 0 0 0
114195 1 0 0 0 0
116196 1 6 0 0 0
117197 1 0 0 0 0
117198 1 0 0 0 0
117199 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019076
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]4([H])N([H])C(=O)O[C@]4([H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(N([H])[H])C2([H])[H])=C5O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])=C4[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])=C(O[H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C76H82ClN7O33/c1-26-61(106-2)37(78)23-46(107-26)113-63-30-11-15-40(36(77)18-30)109-43-20-31-19-42(64(43)114-75-65(57(93)54(90)45(25-86)112-75)115-74-60(96)56(92)58(94)72(104)117-74)108-33-12-8-28(9-13-33)62-52(84-76(105)116-62)69(100)79-38(16-27-6-4-3-5-7-27)66(97)80-49(31)68(99)81-48-29-10-14-39(88)34(17-29)47-35(50(71(102)103)82-70(101)51(63)83-67(48)98)21-32(87)22-41(47)110-73-59(95)55(91)53(89)44(24-85)111-73/h3-15,17-22,26,37-38,44-46,48-63,65,72-75,85-96,104H,16,23-25,78H2,1-2H3,(H,79,100)(H,80,97)(H,81,99)(H,82,101)(H,83,98)(H,84,105)(H,102,103)/t26-,37-,38-,44+,45+,46-,48+,49+,50-,51-,52+,53+,54+,55-,56+,57-,58+,59-,60+,61-,62+,63+,65+,72+,73-,74+,75-/m0/s1
> <INCHI_KEY>
PQAHJVSDLKKUPG-ZEAWWCTDSA-N
> <FORMULA>
C76H82ClN7O33
> <MOLECULAR_WEIGHT>
1656.96
> <EXACT_MASS>
1655.4642058
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
199
> <JCHEM_AVERAGE_POLARIZABILITY>
161.61290322477498
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,18R,22R,25S,28R,31R,43S)-2-{[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-25-benzyl-52-chloro-51-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-35,40-dihydroxy-20,23,26,29,45,47-hexaoxo-38-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,19-trioxa-21,24,27,30,44,46-hexaazanonacyclo[29.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{32,36}.0^{10,28}.0^{18,22}.0^{37,42}]tripentaconta-3,5,8(51),9,11,14,16,32,34,36(48),37,39,41,49,52-pentadecaene-43-carboxylic acid
> <ALOGPS_LOGP>
1.35
> <JCHEM_LOGP>
-4.544563678464541
> <ALOGPS_LOGS>
-3.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.648236654225078
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.056294479607532
> <JCHEM_PKA_STRONGEST_BASIC>
9.564974374456627
> <JCHEM_POLAR_SURFACE_AREA>
611.6699999999998
> <JCHEM_REFRACTIVITY>
385.3636999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.84e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,18R,22R,25S,28R,31R,43S)-2-{[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-25-benzyl-52-chloro-51-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-35,40-dihydroxy-20,23,26,29,45,47-hexaoxo-38-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,19-trioxa-21,24,27,30,44,46-hexaazanonacyclo[29.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{32,36}.0^{10,28}.0^{18,22}.0^{37,42}]tripentaconta-3,5,8(51),9,11,14,16,32,34,36(48),37,39,41,49,52-pentadecaene-43-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019076 (Keratinicyclin A)
RDKit 3D
199212 0 0 0 0 0 0 0 0999 V2000
2.8851 6.8561 -5.7437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0118 7.4339 -4.8055 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 6.7376 -3.5767 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6652 6.0888 -3.4818 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8216 4.6697 -3.8362 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0555 6.1721 -2.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3086 6.1863 -1.1285 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9934 5.7174 0.1384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9377 4.4244 0.2780 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1762 3.6789 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4151 1.7851 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2135 1.1207 4.1820 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1850 2.9914 2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.5228 2.3516 4.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 3.3810 4.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 1.2221 5.4277 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4201 1.6016 3.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0409 1.9411 4.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2867 1.4401 4.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8747 1.8317 6.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9508 0.6021 4.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.4731 -0.5681 2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3316 -1.1257 1.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.9448 -3.3302 1.4765 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1038 0.7352 2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5836 0.4265 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2789 0.0160 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2199 0.6744 -1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5521 0.7538 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
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117199 1 0
M END
PDB for NP0019076 (Keratinicyclin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 2.885 6.856 -5.744 0.00 0.00 C+0 HETATM 2 O UNK 0 2.012 7.434 -4.806 0.00 0.00 O+0 HETATM 3 C UNK 0 2.024 6.738 -3.577 0.00 0.00 C+0 HETATM 4 C UNK 0 0.665 6.089 -3.482 0.00 0.00 C+0 HETATM 5 N UNK 0 0.822 4.670 -3.836 0.00 0.00 N+0 HETATM 6 C UNK 0 0.056 6.172 -2.083 0.00 0.00 C+0 HETATM 7 C UNK 0 1.309 6.186 -1.129 0.00 0.00 C+0 HETATM 8 O UNK 0 0.993 5.717 0.138 0.00 0.00 O+0 HETATM 9 C UNK 0 0.938 4.424 0.278 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.176 3.679 1.047 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.180 3.137 0.276 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.773 1.921 0.706 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.415 1.254 1.820 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.415 1.785 2.619 0.00 0.00 C+0 HETATM 15 Cl UNK 0 0.214 1.121 4.182 0.00 0.00 Cl+0 HETATM 16 C UNK 0 0.185 2.991 2.217 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.068 0.018 2.112 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.942 -1.142 1.374 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.033 -1.506 0.397 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.024 -2.737 -0.269 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.989 -3.679 0.052 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.926 -3.287 1.032 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.902 -2.108 1.657 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.854 -1.710 2.687 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.861 -0.801 2.318 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.448 0.474 2.576 0.00 0.00 O+0 HETATM 27 C UNK 0 -5.161 1.341 3.308 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.275 2.579 3.671 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.206 2.160 4.436 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.767 0.782 4.551 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.943 1.368 4.963 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.941 -0.710 4.499 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.908 -1.412 5.087 0.00 0.00 O+0 HETATM 34 C UNK 0 -6.142 -1.051 3.015 0.00 0.00 C+0 HETATM 35 O UNK 0 -7.123 -0.150 2.547 0.00 0.00 O+0 HETATM 36 C UNK 0 -8.319 -0.639 2.191 0.00 0.00 C+0 HETATM 37 O UNK 0 -8.233 -0.754 0.742 0.00 0.00 O+0 HETATM 38 C UNK 0 -7.754 0.430 0.262 0.00 0.00 C+0 HETATM 39 O UNK 0 -7.552 0.327 -1.126 0.00 0.00 O+0 HETATM 40 C UNK 0 -8.680 1.612 0.488 0.00 0.00 C+0 HETATM 41 O UNK 0 -7.986 2.816 0.424 0.00 0.00 O+0 HETATM 42 C UNK 0 -9.448 1.577 1.754 0.00 0.00 C+0 HETATM 43 O UNK 0 -10.753 2.057 1.465 0.00 0.00 O+0 HETATM 44 C UNK 0 -9.515 0.202 2.390 0.00 0.00 C+0 HETATM 45 O UNK 0 -10.616 -0.444 1.808 0.00 0.00 O+0 HETATM 46 O UNK 0 -4.038 -4.200 1.370 0.00 0.00 O+0 HETATM 47 C UNK 0 -4.955 -4.380 0.216 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.686 -5.337 -0.684 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.506 -5.494 -1.869 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.558 -4.649 -2.050 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.847 -3.681 -1.113 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.994 -3.578 0.044 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.236 -4.659 -3.437 0.00 0.00 C+0 HETATM 54 O UNK 0 -8.214 -3.742 -3.688 0.00 0.00 O+0 HETATM 55 C UNK 0 -8.208 -3.464 -5.047 0.00 0.00 C+0 HETATM 56 O UNK 0 -9.226 -3.110 -5.751 0.00 0.00 O+0 HETATM 57 N UNK 0 -6.890 -3.635 -5.500 0.00 0.00 N+0 HETATM 58 C UNK 0 -6.212 -4.384 -4.489 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.174 -3.446 -3.985 0.00 0.00 C+0 HETATM 60 O UNK 0 -5.717 -2.492 -3.257 0.00 0.00 O+0 HETATM 61 N UNK 0 -3.799 -3.417 -4.160 0.00 0.00 N+0 HETATM 62 C UNK 0 -2.632 -3.895 -3.488 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.296 -5.333 -3.777 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.078 -5.699 -5.196 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.058 -6.240 -5.974 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.941 -6.596 -7.303 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.677 -6.367 -7.884 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.683 -5.826 -7.119 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.837 -5.480 -5.771 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.410 -3.038 -3.670 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.220 -2.786 -4.924 0.00 0.00 O+0 HETATM 72 N UNK 0 -0.533 -2.519 -2.726 0.00 0.00 N+0 HETATM 73 C UNK 0 -0.060 -2.978 -1.449 0.00 0.00 C+0 HETATM 74 C UNK 0 1.323 -2.539 -1.056 0.00 0.00 C+0 HETATM 75 O UNK 0 2.167 -3.534 -1.061 0.00 0.00 O+0 HETATM 76 N UNK 0 1.833 -1.297 -0.692 0.00 0.00 N+0 HETATM 77 C UNK 0 2.570 -0.174 -1.189 0.00 0.00 C+0 HETATM 78 C UNK 0 1.978 1.203 -1.094 0.00 0.00 C+0 HETATM 79 O UNK 0 1.390 1.414 -2.276 0.00 0.00 O+0 HETATM 80 N UNK 0 1.855 2.249 -0.238 0.00 0.00 N+0 HETATM 81 C UNK 0 2.270 3.517 0.273 0.00 0.00 C+0 HETATM 82 C UNK 0 3.043 3.757 1.439 0.00 0.00 C+0 HETATM 83 O UNK 0 2.738 5.011 1.870 0.00 0.00 O+0 HETATM 84 N UNK 0 3.976 3.261 2.317 0.00 0.00 N+0 HETATM 85 C UNK 0 4.050 2.109 3.179 0.00 0.00 C+0 HETATM 86 C UNK 0 3.523 2.352 4.579 0.00 0.00 C+0 HETATM 87 O UNK 0 2.990 3.381 4.968 0.00 0.00 O+0 HETATM 88 O UNK 0 3.721 1.222 5.428 0.00 0.00 O+0 HETATM 89 C UNK 0 5.420 1.602 3.383 0.00 0.00 C+0 HETATM 90 C UNK 0 6.041 1.941 4.575 0.00 0.00 C+0 HETATM 91 C UNK 0 7.287 1.440 4.887 0.00 0.00 C+0 HETATM 92 O UNK 0 7.875 1.832 6.123 0.00 0.00 O+0 HETATM 93 C UNK 0 7.951 0.602 4.052 0.00 0.00 C+0 HETATM 94 C UNK 0 7.351 0.236 2.818 0.00 0.00 C+0 HETATM 95 O UNK 0 7.968 -0.612 1.962 0.00 0.00 O+0 HETATM 96 C UNK 0 9.216 -1.165 1.987 0.00 0.00 C+0 HETATM 97 O UNK 0 10.102 -0.386 2.682 0.00 0.00 O+0 HETATM 98 C UNK 0 11.241 -0.881 3.193 0.00 0.00 C+0 HETATM 99 C UNK 0 12.473 -0.568 2.363 0.00 0.00 C+0 HETATM 100 O UNK 0 12.332 -1.126 1.105 0.00 0.00 O+0 HETATM 101 C UNK 0 11.295 -2.342 3.542 0.00 0.00 C+0 HETATM 102 O UNK 0 11.931 -2.489 4.769 0.00 0.00 O+0 HETATM 103 C UNK 0 9.847 -2.810 3.747 0.00 0.00 C+0 HETATM 104 O UNK 0 9.738 -4.098 4.177 0.00 0.00 O+0 HETATM 105 C UNK 0 9.166 -2.607 2.394 0.00 0.00 C+0 HETATM 106 O UNK 0 9.945 -3.330 1.476 0.00 0.00 O+0 HETATM 107 C UNK 0 6.104 0.735 2.498 0.00 0.00 C+0 HETATM 108 C UNK 0 5.584 0.427 1.115 0.00 0.00 C+0 HETATM 109 C UNK 0 4.279 0.016 0.777 0.00 0.00 C+0 HETATM 110 C UNK 0 3.976 -0.040 -0.559 0.00 0.00 C+0 HETATM 111 C UNK 0 4.928 0.277 -1.514 0.00 0.00 C+0 HETATM 112 C UNK 0 6.220 0.674 -1.177 0.00 0.00 C+0 HETATM 113 C UNK 0 6.552 0.754 0.161 0.00 0.00 C+0 HETATM 114 O UNK 0 7.853 1.168 0.380 0.00 0.00 O+0 HETATM 115 O UNK 0 1.818 7.400 -1.230 0.00 0.00 O+0 HETATM 116 C UNK 0 2.373 7.679 -2.485 0.00 0.00 C+0 HETATM 117 C UNK 0 3.903 7.710 -2.324 0.00 0.00 C+0 HETATM 118 H UNK 0 2.845 7.402 -6.711 0.00 0.00 H+0 HETATM 119 H UNK 0 2.563 5.793 -5.965 0.00 0.00 H+0 HETATM 120 H UNK 0 3.910 6.816 -5.344 0.00 0.00 H+0 HETATM 121 H UNK 0 2.794 5.916 -3.754 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.058 6.523 -4.155 0.00 0.00 H+0 HETATM 123 H UNK 0 1.844 4.445 -3.982 0.00 0.00 H+0 HETATM 124 H UNK 0 0.325 4.522 -4.732 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.491 5.215 -1.945 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.584 7.005 -1.909 0.00 0.00 H+0 HETATM 127 H UNK 0 1.909 5.395 -1.679 0.00 0.00 H+0 HETATM 128 H UNK 0 0.819 4.175 -0.897 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.756 3.529 -0.628 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.615 1.688 -0.051 0.00 0.00 H+0 HETATM 131 H UNK 0 0.878 3.334 3.027 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.299 -0.676 0.116 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.031 -4.762 -0.317 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.984 -0.811 1.189 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.966 1.799 2.720 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.990 3.091 2.716 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.874 3.314 4.213 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.133 1.166 4.439 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.034 0.986 5.401 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.650 1.399 4.289 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.894 -0.949 5.016 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.309 -0.786 5.618 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.611 -2.046 2.921 0.00 0.00 H+0 HETATM 144 H UNK 0 -8.514 -1.711 2.445 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.804 0.672 0.750 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.714 -0.171 -1.327 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.421 1.600 -0.360 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.084 3.274 -0.466 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.053 2.329 2.487 0.00 0.00 H+0 HETATM 150 H UNK 0 -11.014 2.820 2.023 0.00 0.00 H+0 HETATM 151 H UNK 0 -9.800 0.371 3.449 0.00 0.00 H+0 HETATM 152 H UNK 0 -11.343 -0.656 2.424 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.896 -6.134 -0.718 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.081 -6.393 -2.390 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.660 -2.924 -1.002 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.382 -2.758 0.714 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.823 -5.632 -3.596 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.525 -3.263 -6.386 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.785 -5.333 -4.894 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.431 -2.863 -5.086 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.868 -3.921 -2.386 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.349 -5.556 -3.172 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.052 -6.017 -3.357 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.023 -6.428 -5.511 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.729 -7.027 -7.882 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.559 -6.657 -8.934 0.00 0.00 H+0 HETATM 167 H UNK 0 0.293 -5.646 -7.599 0.00 0.00 H+0 HETATM 168 H UNK 0 0.028 -5.071 -5.291 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.095 -1.567 -2.994 0.00 0.00 H+0 HETATM 170 H UNK 0 0.093 -4.035 -1.716 0.00 0.00 H+0 HETATM 171 H UNK 0 1.755 -1.036 0.424 0.00 0.00 H+0 HETATM 172 H UNK 0 2.758 -0.428 -2.265 0.00 0.00 H+0 HETATM 173 H UNK 0 0.915 2.022 0.368 0.00 0.00 H+0 HETATM 174 H UNK 0 2.819 4.136 -0.549 0.00 0.00 H+0 HETATM 175 H UNK 0 4.931 3.811 2.429 0.00 0.00 H+0 HETATM 176 H UNK 0 3.322 1.323 2.850 0.00 0.00 H+0 HETATM 177 H UNK 0 3.776 0.291 4.968 0.00 0.00 H+0 HETATM 178 H UNK 0 5.565 2.592 5.276 0.00 0.00 H+0 HETATM 179 H UNK 0 8.791 1.531 6.385 0.00 0.00 H+0 HETATM 180 H UNK 0 8.887 0.193 4.314 0.00 0.00 H+0 HETATM 181 H UNK 0 9.694 -1.142 0.927 0.00 0.00 H+0 HETATM 182 H UNK 0 11.498 -0.344 4.179 0.00 0.00 H+0 HETATM 183 H UNK 0 13.378 -0.998 2.876 0.00 0.00 H+0 HETATM 184 H UNK 0 12.611 0.514 2.253 0.00 0.00 H+0 HETATM 185 H UNK 0 13.065 -1.820 0.944 0.00 0.00 H+0 HETATM 186 H UNK 0 11.783 -2.947 2.742 0.00 0.00 H+0 HETATM 187 H UNK 0 12.884 -2.189 4.746 0.00 0.00 H+0 HETATM 188 H UNK 0 9.433 -2.119 4.499 0.00 0.00 H+0 HETATM 189 H UNK 0 9.628 -4.217 5.157 0.00 0.00 H+0 HETATM 190 H UNK 0 8.208 -3.098 2.447 0.00 0.00 H+0 HETATM 191 H UNK 0 9.595 -4.265 1.413 0.00 0.00 H+0 HETATM 192 H UNK 0 3.568 -0.344 1.587 0.00 0.00 H+0 HETATM 193 H UNK 0 4.683 0.213 -2.599 0.00 0.00 H+0 HETATM 194 H UNK 0 6.922 0.895 -1.981 0.00 0.00 H+0 HETATM 195 H UNK 0 8.460 1.381 -0.363 0.00 0.00 H+0 HETATM 196 H UNK 0 2.081 8.722 -2.775 0.00 0.00 H+0 HETATM 197 H UNK 0 4.351 7.746 -3.302 0.00 0.00 H+0 HETATM 198 H UNK 0 4.108 8.640 -1.731 0.00 0.00 H+0 HETATM 199 H UNK 0 4.241 6.816 -1.720 0.00 0.00 H+0 CONECT 1 2 118 119 120 CONECT 2 1 3 CONECT 3 2 4 116 121 CONECT 4 3 5 6 122 CONECT 5 4 123 124 CONECT 6 4 7 125 126 CONECT 7 6 8 115 127 CONECT 8 7 9 CONECT 9 8 10 81 128 CONECT 10 9 11 16 CONECT 11 10 12 129 CONECT 12 11 13 130 CONECT 13 12 14 17 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 10 131 CONECT 17 13 18 CONECT 18 17 19 23 CONECT 19 18 20 132 CONECT 20 19 21 73 CONECT 21 20 22 133 CONECT 22 21 23 46 CONECT 23 22 24 18 CONECT 24 23 25 CONECT 25 24 26 34 134 CONECT 26 25 27 CONECT 27 26 28 30 135 CONECT 28 27 29 136 137 CONECT 29 28 138 CONECT 30 27 31 32 139 CONECT 31 30 140 CONECT 32 30 33 34 141 CONECT 33 32 142 CONECT 34 32 35 25 143 CONECT 35 34 36 CONECT 36 35 37 44 144 CONECT 37 36 38 CONECT 38 37 39 40 145 CONECT 39 38 146 CONECT 40 38 41 42 147 CONECT 41 40 148 CONECT 42 40 43 44 149 CONECT 43 42 150 CONECT 44 42 45 36 151 CONECT 45 44 152 CONECT 46 22 47 CONECT 47 46 48 52 CONECT 48 47 49 153 CONECT 49 48 50 154 CONECT 50 49 51 53 CONECT 51 50 52 155 CONECT 52 51 47 156 CONECT 53 50 54 58 157 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 158 CONECT 58 57 59 53 159 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 160 CONECT 62 61 63 70 161 CONECT 63 62 64 162 163 CONECT 64 63 65 69 CONECT 65 64 66 164 CONECT 66 65 67 165 CONECT 67 66 68 166 CONECT 68 67 69 167 CONECT 69 68 64 168 CONECT 70 62 71 72 CONECT 71 70 CONECT 72 70 73 169 CONECT 73 72 74 20 170 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 171 CONECT 77 76 78 110 172 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 173 CONECT 81 80 82 9 174 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 175 CONECT 85 84 86 89 176 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 177 CONECT 89 85 90 107 CONECT 90 89 91 178 CONECT 91 90 92 93 CONECT 92 91 179 CONECT 93 91 94 180 CONECT 94 93 95 107 CONECT 95 94 96 CONECT 96 95 97 105 181 CONECT 97 96 98 CONECT 98 97 99 101 182 CONECT 99 98 100 183 184 CONECT 100 99 185 CONECT 101 98 102 103 186 CONECT 102 101 187 CONECT 103 101 104 105 188 CONECT 104 103 189 CONECT 105 103 106 96 190 CONECT 106 105 191 CONECT 107 94 108 89 CONECT 108 107 109 113 CONECT 109 108 110 192 CONECT 110 109 111 77 CONECT 111 110 112 193 CONECT 112 111 113 194 CONECT 113 112 114 108 CONECT 114 113 195 CONECT 115 7 116 CONECT 116 115 117 3 196 CONECT 117 116 197 198 199 CONECT 118 1 CONECT 119 1 CONECT 120 1 CONECT 121 3 CONECT 122 4 CONECT 123 5 CONECT 124 5 CONECT 125 6 CONECT 126 6 CONECT 127 7 CONECT 128 9 CONECT 129 11 CONECT 130 12 CONECT 131 16 CONECT 132 19 CONECT 133 21 CONECT 134 25 CONECT 135 27 CONECT 136 28 CONECT 137 28 CONECT 138 29 CONECT 139 30 CONECT 140 31 CONECT 141 32 CONECT 142 33 CONECT 143 34 CONECT 144 36 CONECT 145 38 CONECT 146 39 CONECT 147 40 CONECT 148 41 CONECT 149 42 CONECT 150 43 CONECT 151 44 CONECT 152 45 CONECT 153 48 CONECT 154 49 CONECT 155 51 CONECT 156 52 CONECT 157 53 CONECT 158 57 CONECT 159 58 CONECT 160 61 CONECT 161 62 CONECT 162 63 CONECT 163 63 CONECT 164 65 CONECT 165 66 CONECT 166 67 CONECT 167 68 CONECT 168 69 CONECT 169 72 CONECT 170 73 CONECT 171 76 CONECT 172 77 CONECT 173 80 CONECT 174 81 CONECT 175 84 CONECT 176 85 CONECT 177 88 CONECT 178 90 CONECT 179 92 CONECT 180 93 CONECT 181 96 CONECT 182 98 CONECT 183 99 CONECT 184 99 CONECT 185 100 CONECT 186 101 CONECT 187 102 CONECT 188 103 CONECT 189 104 CONECT 190 105 CONECT 191 106 CONECT 192 109 CONECT 193 111 CONECT 194 112 CONECT 195 114 CONECT 196 116 CONECT 197 117 CONECT 198 117 CONECT 199 117 MASTER 0 0 0 0 0 0 0 0 199 0 424 0 END SMILES for NP0019076 (Keratinicyclin A)[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]4([H])N([H])C(=O)O[C@]4([H])C4=C([H])C([H])=C(OC5=C([H])C3=C([H])C(OC3=C([H])C([H])=C(C([H])=C3Cl)[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(N([H])[H])C2([H])[H])=C5O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])C([H])=C4[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])C2=C([H])C([H])=C(O[H])C(=C2[H])C2=C(O[C@@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0019076 (Keratinicyclin A)InChI=1S/C76H82ClN7O33/c1-26-61(106-2)37(78)23-46(107-26)113-63-30-11-15-40(36(77)18-30)109-43-20-31-19-42(64(43)114-75-65(57(93)54(90)45(25-86)112-75)115-74-60(96)56(92)58(94)72(104)117-74)108-33-12-8-28(9-13-33)62-52(84-76(105)116-62)69(100)79-38(16-27-6-4-3-5-7-27)66(97)80-49(31)68(99)81-48-29-10-14-39(88)34(17-29)47-35(50(71(102)103)82-70(101)51(63)83-67(48)98)21-32(87)22-41(47)110-73-59(95)55(91)53(89)44(24-85)111-73/h3-15,17-22,26,37-38,44-46,48-63,65,72-75,85-96,104H,16,23-25,78H2,1-2H3,(H,79,100)(H,80,97)(H,81,99)(H,82,101)(H,83,98)(H,84,105)(H,102,103)/t26-,37-,38-,44+,45+,46-,48+,49+,50-,51-,52+,53+,54+,55-,56+,57-,58+,59-,60+,61-,62+,63+,65+,72+,73-,74+,75-/m0/s1 3D Structure for NP0019076 (Keratinicyclin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C76H82ClN7O33 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1656.9600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1655.46421 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,18R,22R,25S,28R,31R,43S)-2-{[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-25-benzyl-52-chloro-51-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-35,40-dihydroxy-20,23,26,29,45,47-hexaoxo-38-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,19-trioxa-21,24,27,30,44,46-hexaazanonacyclo[29.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{32,36}.0^{10,28}.0^{18,22}.0^{37,42}]tripentaconta-3,5,8(51),9,11,14,16,32,34,36(48),37,39,41,49,52-pentadecaene-43-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,18R,22R,25S,28R,31R,43S)-2-{[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-25-benzyl-52-chloro-51-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-35,40-dihydroxy-20,23,26,29,45,47-hexaoxo-38-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,19-trioxa-21,24,27,30,44,46-hexaazanonacyclo[29.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{32,36}.0^{10,28}.0^{18,22}.0^{37,42}]tripentaconta-3,5,8(51),9,11,14,16,32,34,36(48),37,39,41,49,52-pentadecaene-43-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1[C@@H](N)C[C@H](O[C@H]2[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@@H]5NC(=O)O[C@@H]5C5=CC=C(OC6=CC4=CC(OC4=C(Cl)C=C2C=C4)=C6O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)C=C5)C2=CC(=C(O)C=C2)C2=C(C=C(O)C=C2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](NC3=O)C(O)=O)O[C@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H82ClN7O33/c1-26-61(106-2)37(78)23-46(107-26)113-63-30-11-15-40(36(77)18-30)109-43-20-31-19-42(64(43)114-75-65(57(93)54(90)45(25-86)112-75)115-74-60(96)56(92)58(94)72(104)117-74)108-33-12-8-28(9-13-33)62-52(84-76(105)116-62)69(100)79-38(16-27-6-4-3-5-7-27)66(97)80-49(31)68(99)81-48-29-10-14-39(88)34(17-29)47-35(50(71(102)103)82-70(101)51(63)83-67(48)98)21-32(87)22-41(47)110-73-59(95)55(91)53(89)44(24-85)111-73/h3-15,17-22,26,37-38,44-46,48-63,65,72-75,85-96,104H,16,23-25,78H2,1-2H3,(H,79,100)(H,80,97)(H,81,99)(H,82,101)(H,83,98)(H,84,105)(H,102,103)/t26-,37-,38-,44+,45+,46-,48+,49+,50-,51-,52+,53+,54+,55-,56+,57-,58+,59-,60+,61-,62+,63+,65+,72+,73-,74+,75-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PQAHJVSDLKKUPG-ZEAWWCTDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA027160 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683559 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
