Showing NP-Card for Keratinicyclin B (NP0019077)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:37:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:29:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019077 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Keratinicyclin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Keratinicyclin B is found in Amycolatopsis and Amycolatopsis keratiniphila. Based on a literature review very few articles have been published on (1S,2R,18R,19R,22S,25R,28R,40S)-19-{[(2R)-2-amino-2-(3-chloro-4-hydroxyphenyl)-1-hydroxyethylidene]amino}-48-{[(2S,3R,4S,5S,6R)-3-{[(2R,4S,5R,6R)-4-amino-5,6-dihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-22-benzyl-5-chloro-18,20,23,26,32,35,37,42,44-nonahydroxy-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,⁶.2¹⁴,¹⁷.1⁸,¹².1²⁹,³³.0¹⁰,²⁵.0³⁴,³⁹]Pentaconta-3,5,8,10,12(48),14,16,20,23,26,29(45),30,32,34(39),35,37,41,43,46,49-icosaene-40-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019077 (Keratinicyclin B)
Mrv1652307042107433D
196208 0 0 0 0 999 V2000
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86179 1 1 0 0 0
89180 1 0 0 0 0
90181 1 1 0 0 0
93182 1 0 0 0 0
94183 1 1 0 0 0
97184 1 0 0 0 0
99185 1 0 0 0 0
101186 1 0 0 0 0
102187 1 0 0 0 0
104188 1 0 0 0 0
107189 1 0 0 0 0
109190 1 0 0 0 0
110191 1 0 0 0 0
112192 1 0 0 0 0
114193 1 6 0 0 0
115194 1 0 0 0 0
115195 1 0 0 0 0
115196 1 0 0 0 0
M END
3D MOL for NP0019077 (Keratinicyclin B)
RDKit 3D
196208 0 0 0 0 0 0 0 0999 V2000
-12.8836 1.6811 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5538 2.0700 0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6779 1.3196 1.1882 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8410 2.1615 2.1547 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8770 1.6299 3.4831 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4091 2.2174 1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7627 0.8609 1.5744 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7475 0.8499 0.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4937 0.5393 1.0964 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4269 1.5669 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4107 1.9058 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2554 2.6191 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1431 2.9589 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 2.6833 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2554 3.1475 -2.8271 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.2536 1.9757 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8859 3.5945 -0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2220 2.7181 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1708 1.4272 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3541 0.6881 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5989 1.2586 -1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 2.5504 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5060 3.2964 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5653 4.5889 -0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9079 5.1563 0.9420 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2902 4.4445 2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0628 4.7284 3.1853 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5584 4.0340 4.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2579 4.4138 4.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3620 6.1679 3.4022 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7470 6.4414 3.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6610 7.1065 2.4886 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4537 7.5034 3.1137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3467 6.5290 1.1070 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9063 7.3844 0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 7.9490 -0.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7331 9.4101 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5823 10.3131 -1.2553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9526 11.6219 -1.3702 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9001 9.7390 -2.6063 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2410 9.3752 -2.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9769 8.5824 -2.8679 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3182 9.0155 -2.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1586 7.5521 -1.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8303 3.2882 -0.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8836 2.4270 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7767 2.0252 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7511 1.1309 1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8012 0.6958 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9016 1.1442 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 2.0272 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7103 -0.4334 1.4788 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9580 -0.5070 2.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2358 -1.7480 0.8903 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4281 -2.6073 1.0019 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4058 -2.5939 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2036 -1.8391 -1.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6152 -3.3926 0.0429 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5234 -2.9605 -1.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
10.4676 -4.8539 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4270 -5.6315 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3290 -7.0054 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2666 -7.6661 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1667 -9.0392 -0.2837 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3058 -6.8965 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2160 -7.6618 -2.9014 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10.4035 -5.5269 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0362 -2.3792 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3408 -3.2578 2.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6729 -2.3357 1.0800 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8402 -2.5710 -0.0776 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6155 -4.0370 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7612 -4.8786 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3272 -5.0571 -1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3371 -5.9486 -2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8350 -6.7322 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3034 -6.5864 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2928 -5.6830 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 -2.1770 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 -2.9659 1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 -1.2482 -0.2582 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3152 -0.8678 -1.6753 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1591 -1.5683 -2.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 -2.1903 -3.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1516 -1.7368 -1.7436 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8261 -2.3104 -0.6334 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5066 -1.3379 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -0.3250 0.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7237 -1.2484 0.9487 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1022 -0.9128 0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6435 -1.3143 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2051 -0.5048 -1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4880 -2.3325 -1.0087 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9210 -3.5649 -0.5273 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2827 -4.2470 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2568 -3.9681 1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9053 -5.4475 1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9766 -4.6015 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2136 -4.9504 -2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3480 -5.9712 -3.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6046 -6.3521 -3.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2300 -6.6249 -3.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0042 -6.2627 -3.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8796 -6.9313 -3.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7918 -5.2409 -2.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4114 -4.9090 -1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7877 -3.6790 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5865 -3.5464 -0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -4.7043 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6103 -5.9483 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8152 -6.0429 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4353 -7.2946 -1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7974 -0.0309 1.2497 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6978 0.5289 0.3565 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3840 -0.6103 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5774 2.2889 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0622 0.6205 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2049 1.7850 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2949 0.5856 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2407 3.1810 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3779 2.2412 4.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9442 1.3629 3.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8488 2.8200 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3437 2.8014 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3795 0.6409 2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6446 0.4201 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2350 1.7792 2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 2.8388 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9210 1.9205 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8241 0.9757 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5933 0.8252 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 5.1734 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0641 4.2399 2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6747 2.9224 4.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1839 4.3711 5.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2601 4.2298 3.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0158 6.4037 4.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2055 5.6242 3.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2827 8.0305 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3617 7.0784 4.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2160 6.5102 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0542 7.4665 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9215 9.5963 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3637 9.6454 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5497 10.4480 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 11.5026 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 12.3081 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7114 10.5114 -3.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7162 9.5347 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2222 8.1792 -3.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4305 9.9549 -3.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0360 2.2854 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4322 0.9331 2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6557 0.9760 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1403 2.3168 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7868 -0.3234 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2447 0.3878 3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1504 -1.5609 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5618 -3.2197 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1499 -3.2047 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6224 -1.9383 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3947 -3.5025 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4690 -5.2269 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2963 -7.6092 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1248 -9.5419 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4302 -4.9112 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0579 -2.0586 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1747 -2.0898 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0047 -4.4855 0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9602 -4.1097 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9688 -4.4555 -2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7280 -6.0329 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5983 -7.4275 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7144 -7.2112 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9254 -5.6201 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9706 -0.6482 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1398 -1.3309 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8978 -1.3192 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9475 -2.6315 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6490 -1.5167 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6658 -1.4868 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9415 -2.1156 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0020 -3.3934 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8058 -5.3913 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1182 -4.4293 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1134 -7.0749 -3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3133 -7.4435 -4.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8556 -7.6743 -4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 -2.7858 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0644 -4.6715 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1458 -6.8129 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0063 -8.0905 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2127 1.1441 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5488 -1.4977 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2806 -0.2903 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6375 -0.9729 -1.1403 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 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 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
22 45 1 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 2 0
49 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 2 0
61 62 1 0
62 63 2 0
63 64 1 0
63 65 1 0
65 66 1 0
65 67 2 0
54 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
74 75 1 0
75 76 2 0
76 77 1 0
77 78 2 0
71 79 1 0
79 80 2 0
79 81 1 0
81 82 1 0
82 83 1 0
83 84 2 0
83 85 1 0
85 86 1 0
86 87 1 0
87 88 2 0
87 89 1 0
89 90 1 0
90 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 2 0
95 97 1 0
94 98 1 0
98 99 2 0
99100 1 0
100101 1 0
100102 2 0
102103 1 0
103104 1 0
103105 2 0
105106 1 0
106107 2 0
107108 1 0
108109 2 0
109110 1 0
110111 2 0
111112 1 0
7113 1 0
113114 1 0
114115 1 0
114 3 1 0
90 9 1 0
105 98 1 0
111106 1 0
16 10 1 0
23 18 1 0
34 25 1 0
44 36 1 0
51 46 1 0
67 60 1 0
78 73 1 0
108 86 1 0
82 20 1 0
1116 1 0
1117 1 0
1118 1 0
3119 1 1
4120 1 1
5121 1 0
5122 1 0
6123 1 0
6124 1 0
7125 1 1
9126 1 1
11127 1 0
12128 1 0
16129 1 0
19130 1 0
21131 1 0
25132 1 1
27133 1 6
28134 1 0
28135 1 0
29136 1 0
30137 1 1
31138 1 0
32139 1 6
33140 1 0
34141 1 6
36142 1 1
37143 1 0
37144 1 0
38145 1 1
39146 1 0
39147 1 0
40148 1 6
41149 1 0
42150 1 6
43151 1 0
47152 1 0
48153 1 0
50154 1 0
51155 1 0
52156 1 6
53157 1 0
54158 1 6
55159 1 0
58160 1 1
59161 1 0
59162 1 0
61163 1 0
62164 1 0
64165 1 0
67166 1 0
70167 1 0
71168 1 6
72169 1 0
72170 1 0
74171 1 0
75172 1 0
76173 1 0
77174 1 0
78175 1 0
81176 1 0
82177 1 6
85178 1 0
86179 1 1
89180 1 0
90181 1 1
93182 1 0
94183 1 1
97184 1 0
99185 1 0
101186 1 0
102187 1 0
104188 1 0
107189 1 0
109190 1 0
110191 1 0
112192 1 0
114193 1 6
115194 1 0
115195 1 0
115196 1 0
M END
3D SDF for NP0019077 (Keratinicyclin B)
Mrv1652307042107433D
196208 0 0 0 0 999 V2000
-12.8836 1.6811 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5538 2.0700 0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6779 1.3196 1.1882 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8410 2.1615 2.1547 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8770 1.6299 3.4831 N 0 0 2 0 0 0 0 0 0 0 0 0
-8.4091 2.2174 1.6405 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7627 0.8609 1.5744 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7475 0.8499 0.6846 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4937 0.5393 1.0964 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4269 1.5669 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4107 1.9058 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2554 2.6191 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1431 2.9589 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 2.6833 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2554 3.1475 -2.8271 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.2536 1.9757 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8859 3.5945 -0.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2220 2.7181 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1708 1.4272 -1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3541 0.6881 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5989 1.2586 -1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6156 2.5504 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5060 3.2964 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5653 4.5889 -0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9079 5.1563 0.9420 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2902 4.4445 2.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0628 4.7284 3.1853 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5584 4.0340 4.4009 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2579 4.4138 4.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3620 6.1679 3.4022 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7470 6.4414 3.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6610 7.1065 2.4886 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4537 7.5034 3.1137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3467 6.5290 1.1070 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9063 7.3844 0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 7.9490 -0.6560 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7331 9.4101 -0.4311 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5823 10.3131 -1.2553 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9526 11.6219 -1.3702 N 0 0 1 0 0 0 0 0 0 0 0 0
1.9001 9.7390 -2.6063 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2410 9.3752 -2.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9769 8.5824 -2.8679 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3182 9.0155 -2.8201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1586 7.5521 -1.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8303 3.2882 -0.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8836 2.4270 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7767 2.0252 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7511 1.1309 1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8012 0.6958 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9016 1.1442 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 2.0272 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7103 -0.4334 1.4788 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9580 -0.5070 2.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2358 -1.7480 0.8903 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4281 -2.6073 1.0019 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4058 -2.5939 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2036 -1.8391 -1.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6152 -3.3926 0.0429 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5234 -2.9605 -1.0263 N 0 0 1 0 0 0 0 0 0 0 0 0
10.4676 -4.8539 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4270 -5.6315 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3290 -7.0054 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2666 -7.6661 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1667 -9.0392 -0.2837 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3058 -6.8965 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2160 -7.6618 -2.9014 Cl 0 0 0 0 0 0 0 0 0 0 0 0
10.4035 -5.5269 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0362 -2.3792 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3408 -3.2578 2.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6729 -2.3357 1.0800 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8402 -2.5710 -0.0776 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6155 -4.0370 -0.3880 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7612 -4.8786 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3272 -5.0571 -1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3371 -5.9486 -2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8350 -6.7322 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3034 -6.5864 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2928 -5.6830 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 -2.1770 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 -2.9659 1.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5631 -1.2482 -0.2582 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3152 -0.8678 -1.6753 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1591 -1.5683 -2.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 -2.1903 -3.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1516 -1.7368 -1.7436 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8261 -2.3104 -0.6334 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5066 -1.3379 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -0.3250 0.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7237 -1.2484 0.9487 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1022 -0.9128 0.7146 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6435 -1.3143 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2051 -0.5048 -1.4951 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4880 -2.3325 -1.0087 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9210 -3.5649 -0.5273 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2827 -4.2470 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2568 -3.9681 1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9053 -5.4475 1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9766 -4.6015 -1.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2136 -4.9504 -2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3480 -5.9712 -3.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6046 -6.3521 -3.5200 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2300 -6.6249 -3.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0042 -6.2627 -3.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8796 -6.9313 -3.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7918 -5.2409 -2.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4114 -4.9090 -1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7877 -3.6790 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5865 -3.5464 -0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 -4.7043 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6103 -5.9483 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8152 -6.0429 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4353 -7.2946 -1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7974 -0.0309 1.2497 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6978 0.5289 0.3565 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3840 -0.6103 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5774 2.2889 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0622 0.6205 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2049 1.7850 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2949 0.5856 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2407 3.1810 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3779 2.2412 4.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9442 1.3629 3.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8488 2.8200 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3437 2.8014 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3795 0.6409 2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6446 0.4201 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2350 1.7792 2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 2.8388 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9210 1.9205 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8241 0.9757 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5933 0.8252 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 5.1734 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0641 4.2399 2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6747 2.9224 4.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1839 4.3711 5.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2601 4.2298 3.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0158 6.4037 4.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2055 5.6242 3.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2827 8.0305 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3617 7.0784 4.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2160 6.5102 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0542 7.4665 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9215 9.5963 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3637 9.6454 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5497 10.4480 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 11.5026 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 12.3081 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7114 10.5114 -3.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7162 9.5347 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2222 8.1792 -3.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4305 9.9549 -3.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0360 2.2854 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4322 0.9331 2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6557 0.9760 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1403 2.3168 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7868 -0.3234 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2447 0.3878 3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1504 -1.5609 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5618 -3.2197 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1499 -3.2047 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6224 -1.9383 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3947 -3.5025 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4690 -5.2269 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2963 -7.6092 1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1248 -9.5419 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4302 -4.9112 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0579 -2.0586 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1747 -2.0898 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0047 -4.4855 0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9602 -4.1097 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9688 -4.4555 -2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7280 -6.0329 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5983 -7.4275 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7144 -7.2112 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9254 -5.6201 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9706 -0.6482 0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1398 -1.3309 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8978 -1.3192 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9475 -2.6315 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6490 -1.5167 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6658 -1.4868 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9415 -2.1156 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0020 -3.3934 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8058 -5.3913 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1182 -4.4293 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1134 -7.0749 -3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3133 -7.4435 -4.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8556 -7.6743 -4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1716 -2.7858 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0644 -4.6715 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1458 -6.8129 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0063 -8.0905 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2127 1.1441 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5488 -1.4977 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2806 -0.2903 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6375 -0.9729 -1.1403 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
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
27 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
22 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
49 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 2 0 0 0 0
54 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
71 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
87 89 1 0 0 0 0
89 90 1 0 0 0 0
90 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 2 0 0 0 0
95 97 1 0 0 0 0
94 98 1 0 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
100102 2 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
103105 2 0 0 0 0
105106 1 0 0 0 0
106107 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
7113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
114 3 1 0 0 0 0
90 9 1 0 0 0 0
105 98 1 0 0 0 0
111106 1 0 0 0 0
16 10 1 0 0 0 0
23 18 1 0 0 0 0
34 25 1 0 0 0 0
44 36 1 0 0 0 0
51 46 1 0 0 0 0
67 60 1 0 0 0 0
78 73 1 0 0 0 0
108 86 1 0 0 0 0
82 20 1 0 0 0 0
1116 1 0 0 0 0
1117 1 0 0 0 0
1118 1 0 0 0 0
3119 1 1 0 0 0
4120 1 1 0 0 0
5121 1 0 0 0 0
5122 1 0 0 0 0
6123 1 0 0 0 0
6124 1 0 0 0 0
7125 1 1 0 0 0
9126 1 1 0 0 0
11127 1 0 0 0 0
12128 1 0 0 0 0
16129 1 0 0 0 0
19130 1 0 0 0 0
21131 1 0 0 0 0
25132 1 1 0 0 0
27133 1 6 0 0 0
28134 1 0 0 0 0
28135 1 0 0 0 0
29136 1 0 0 0 0
30137 1 1 0 0 0
31138 1 0 0 0 0
32139 1 6 0 0 0
33140 1 0 0 0 0
34141 1 6 0 0 0
36142 1 1 0 0 0
37143 1 0 0 0 0
37144 1 0 0 0 0
38145 1 1 0 0 0
39146 1 0 0 0 0
39147 1 0 0 0 0
40148 1 6 0 0 0
41149 1 0 0 0 0
42150 1 6 0 0 0
43151 1 0 0 0 0
47152 1 0 0 0 0
48153 1 0 0 0 0
50154 1 0 0 0 0
51155 1 0 0 0 0
52156 1 6 0 0 0
53157 1 0 0 0 0
54158 1 6 0 0 0
55159 1 0 0 0 0
58160 1 1 0 0 0
59161 1 0 0 0 0
59162 1 0 0 0 0
61163 1 0 0 0 0
62164 1 0 0 0 0
64165 1 0 0 0 0
67166 1 0 0 0 0
70167 1 0 0 0 0
71168 1 6 0 0 0
72169 1 0 0 0 0
72170 1 0 0 0 0
74171 1 0 0 0 0
75172 1 0 0 0 0
76173 1 0 0 0 0
77174 1 0 0 0 0
78175 1 0 0 0 0
81176 1 0 0 0 0
82177 1 6 0 0 0
85178 1 0 0 0 0
86179 1 1 0 0 0
89180 1 0 0 0 0
90181 1 1 0 0 0
93182 1 0 0 0 0
94183 1 1 0 0 0
97184 1 0 0 0 0
99185 1 0 0 0 0
101186 1 0 0 0 0
102187 1 0 0 0 0
104188 1 0 0 0 0
107189 1 0 0 0 0
109190 1 0 0 0 0
110191 1 0 0 0 0
112192 1 0 0 0 0
114193 1 6 0 0 0
115194 1 0 0 0 0
115195 1 0 0 0 0
115196 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019077
> <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@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C4=C([H])C([H])=C(O[H])C(Cl)=C4[H])[C@]([H])(O[H])C4=C([H])C([H])=C(OC5=C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(N([H])[H])C6([H])[H])C(OC6=C([H])C([H])=C(C([H])=C6Cl)[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])=C([H])C3=C5[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[H])C([H])=C(O[H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C77H81Cl2N9O27/c1-29-65(107-2)43(81)27-52(108-29)112-66-34-12-17-48(41(79)21-34)110-50-23-35-22-49(67(50)115-77-68(64(97)63(96)51(28-89)111-77)113-53-26-42(80)62(95)76(106)114-53)109-37-13-8-31(9-14-37)61(94)59(87-70(99)55(82)32-10-16-46(92)40(78)20-32)73(102)83-44(18-30-6-4-3-5-7-30)69(98)84-57(35)72(101)85-56-33-11-15-45(91)38(19-33)54-39(24-36(90)25-47(54)93)58(75(104)105)86-74(103)60(66)88-71(56)100/h3-17,19-25,29,42-44,51-53,55-66,68,76-77,89-97,106H,18,26-28,80-82H2,1-2H3,(H,83,102)(H,84,98)(H,85,101)(H,86,103)(H,87,99)(H,88,100)(H,104,105)/t29-,42-,43-,44-,51+,52-,53+,55+,56+,57+,58-,59+,60-,61+,62+,63+,64-,65-,66+,68+,76+,77-/m0/s1
> <INCHI_KEY>
AEVLWFIASHAORK-DUKPNVDBSA-N
> <FORMULA>
C77H81Cl2N9O27
> <MOLECULAR_WEIGHT>
1635.43
> <EXACT_MASS>
1633.4618938
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
196
> <JCHEM_AVERAGE_POLARIZABILITY>
162.8938753755325
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,18R,19R,22S,25R,28R,40S)-19-[(2R)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetamido]-48-{[(2S,3R,4S,5S,6R)-3-{[(2R,4S,5R,6R)-4-amino-5,6-dihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-22-benzyl-49-chloro-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <ALOGPS_LOGP>
1.09
> <JCHEM_LOGP>
-2.9312680484916167
> <ALOGPS_LOGS>
-4.05
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
8.542890219350252
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.977694184070812
> <JCHEM_PKA_STRONGEST_BASIC>
9.806244736616172
> <JCHEM_POLAR_SURFACE_AREA>
575.3299999999998
> <JCHEM_REFRACTIVITY>
394.5071000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.45e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,18R,19R,22S,25R,28R,40S)-19-[(2R)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetamido]-48-{[(2S,3R,4S,5S,6R)-3-{[(2R,4S,5R,6R)-4-amino-5,6-dihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-22-benzyl-49-chloro-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019077 (Keratinicyclin B)
RDKit 3D
196208 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0019077 (Keratinicyclin B)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 -12.884 1.681 0.643 0.00 0.00 C+0 HETATM 2 O UNK 0 -11.554 2.070 0.440 0.00 0.00 O+0 HETATM 3 C UNK 0 -10.678 1.320 1.188 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.841 2.162 2.155 0.00 0.00 C+0 HETATM 5 N UNK 0 -9.877 1.630 3.483 0.00 0.00 N+0 HETATM 6 C UNK 0 -8.409 2.217 1.641 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.763 0.861 1.574 0.00 0.00 C+0 HETATM 8 O UNK 0 -6.747 0.850 0.685 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.494 0.539 1.096 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.427 1.567 0.713 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.411 1.906 1.589 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.255 2.619 1.099 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.143 2.959 -0.180 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.115 2.683 -1.076 0.00 0.00 C+0 HETATM 15 Cl UNK 0 -3.255 3.147 -2.827 0.00 0.00 Cl+0 HETATM 16 C UNK 0 -4.254 1.976 -0.582 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.886 3.595 -0.569 0.00 0.00 O+0 HETATM 18 C UNK 0 0.222 2.718 -0.911 0.00 0.00 C+0 HETATM 19 C UNK 0 0.171 1.427 -1.389 0.00 0.00 C+0 HETATM 20 C UNK 0 1.354 0.688 -1.659 0.00 0.00 C+0 HETATM 21 C UNK 0 2.599 1.259 -1.474 0.00 0.00 C+0 HETATM 22 C UNK 0 2.616 2.550 -0.982 0.00 0.00 C+0 HETATM 23 C UNK 0 1.506 3.296 -0.700 0.00 0.00 C+0 HETATM 24 O UNK 0 1.565 4.589 -0.216 0.00 0.00 O+0 HETATM 25 C UNK 0 1.908 5.156 0.942 0.00 0.00 C+0 HETATM 26 O UNK 0 1.290 4.444 2.055 0.00 0.00 O+0 HETATM 27 C UNK 0 2.063 4.728 3.185 0.00 0.00 C+0 HETATM 28 C UNK 0 1.558 4.034 4.401 0.00 0.00 C+0 HETATM 29 O UNK 0 0.258 4.414 4.679 0.00 0.00 O+0 HETATM 30 C UNK 0 2.362 6.168 3.402 0.00 0.00 C+0 HETATM 31 O UNK 0 3.747 6.441 3.474 0.00 0.00 O+0 HETATM 32 C UNK 0 1.661 7.106 2.489 0.00 0.00 C+0 HETATM 33 O UNK 0 0.454 7.503 3.114 0.00 0.00 O+0 HETATM 34 C UNK 0 1.347 6.529 1.107 0.00 0.00 C+0 HETATM 35 O UNK 0 1.906 7.384 0.169 0.00 0.00 O+0 HETATM 36 C UNK 0 0.923 7.949 -0.656 0.00 0.00 C+0 HETATM 37 C UNK 0 0.733 9.410 -0.431 0.00 0.00 C+0 HETATM 38 C UNK 0 1.582 10.313 -1.255 0.00 0.00 C+0 HETATM 39 N UNK 0 0.953 11.622 -1.370 0.00 0.00 N+0 HETATM 40 C UNK 0 1.900 9.739 -2.606 0.00 0.00 C+0 HETATM 41 O UNK 0 3.241 9.375 -2.706 0.00 0.00 O+0 HETATM 42 C UNK 0 0.977 8.582 -2.868 0.00 0.00 C+0 HETATM 43 O UNK 0 -0.318 9.015 -2.820 0.00 0.00 O+0 HETATM 44 O UNK 0 1.159 7.552 -1.944 0.00 0.00 O+0 HETATM 45 O UNK 0 3.830 3.288 -0.647 0.00 0.00 O+0 HETATM 46 C UNK 0 4.884 2.427 -0.061 0.00 0.00 C+0 HETATM 47 C UNK 0 4.777 2.025 1.198 0.00 0.00 C+0 HETATM 48 C UNK 0 5.751 1.131 1.755 0.00 0.00 C+0 HETATM 49 C UNK 0 6.801 0.696 0.980 0.00 0.00 C+0 HETATM 50 C UNK 0 6.902 1.144 -0.322 0.00 0.00 C+0 HETATM 51 C UNK 0 5.913 2.027 -0.835 0.00 0.00 C+0 HETATM 52 C UNK 0 7.710 -0.433 1.479 0.00 0.00 C+0 HETATM 53 O UNK 0 7.958 -0.507 2.830 0.00 0.00 O+0 HETATM 54 C UNK 0 7.236 -1.748 0.890 0.00 0.00 C+0 HETATM 55 N UNK 0 8.428 -2.607 1.002 0.00 0.00 N+0 HETATM 56 C UNK 0 9.406 -2.594 -0.028 0.00 0.00 C+0 HETATM 57 O UNK 0 9.204 -1.839 -1.037 0.00 0.00 O+0 HETATM 58 C UNK 0 10.615 -3.393 0.043 0.00 0.00 C+0 HETATM 59 N UNK 0 11.523 -2.961 -1.026 0.00 0.00 N+0 HETATM 60 C UNK 0 10.468 -4.854 -0.038 0.00 0.00 C+0 HETATM 61 C UNK 0 10.427 -5.632 1.098 0.00 0.00 C+0 HETATM 62 C UNK 0 10.329 -7.005 1.008 0.00 0.00 C+0 HETATM 63 C UNK 0 10.267 -7.666 -0.186 0.00 0.00 C+0 HETATM 64 O UNK 0 10.167 -9.039 -0.284 0.00 0.00 O+0 HETATM 65 C UNK 0 10.306 -6.896 -1.338 0.00 0.00 C+0 HETATM 66 Cl UNK 0 10.216 -7.662 -2.901 0.00 0.00 Cl+0 HETATM 67 C UNK 0 10.403 -5.527 -1.262 0.00 0.00 C+0 HETATM 68 C UNK 0 6.036 -2.379 1.339 0.00 0.00 C+0 HETATM 69 O UNK 0 6.341 -3.258 2.275 0.00 0.00 O+0 HETATM 70 N UNK 0 4.673 -2.336 1.080 0.00 0.00 N+0 HETATM 71 C UNK 0 3.840 -2.571 -0.078 0.00 0.00 C+0 HETATM 72 C UNK 0 3.615 -4.037 -0.388 0.00 0.00 C+0 HETATM 73 C UNK 0 4.761 -4.879 -0.660 0.00 0.00 C+0 HETATM 74 C UNK 0 5.327 -5.057 -1.906 0.00 0.00 C+0 HETATM 75 C UNK 0 6.337 -5.949 -2.174 0.00 0.00 C+0 HETATM 76 C UNK 0 6.835 -6.732 -1.126 0.00 0.00 C+0 HETATM 77 C UNK 0 6.303 -6.586 0.136 0.00 0.00 C+0 HETATM 78 C UNK 0 5.293 -5.683 0.366 0.00 0.00 C+0 HETATM 79 C UNK 0 2.386 -2.177 0.256 0.00 0.00 C+0 HETATM 80 O UNK 0 1.989 -2.966 1.242 0.00 0.00 O+0 HETATM 81 N UNK 0 1.563 -1.248 -0.258 0.00 0.00 N+0 HETATM 82 C UNK 0 1.315 -0.868 -1.675 0.00 0.00 C+0 HETATM 83 C UNK 0 0.159 -1.568 -2.197 0.00 0.00 C+0 HETATM 84 O UNK 0 0.332 -2.190 -3.345 0.00 0.00 O+0 HETATM 85 N UNK 0 -1.152 -1.737 -1.744 0.00 0.00 N+0 HETATM 86 C UNK 0 -1.826 -2.310 -0.633 0.00 0.00 C+0 HETATM 87 C UNK 0 -2.507 -1.338 0.292 0.00 0.00 C+0 HETATM 88 O UNK 0 -1.694 -0.325 0.516 0.00 0.00 O+0 HETATM 89 N UNK 0 -3.724 -1.248 0.949 0.00 0.00 N+0 HETATM 90 C UNK 0 -5.102 -0.913 0.715 0.00 0.00 C+0 HETATM 91 C UNK 0 -5.644 -1.314 -0.579 0.00 0.00 C+0 HETATM 92 O UNK 0 -5.205 -0.505 -1.495 0.00 0.00 O+0 HETATM 93 N UNK 0 -6.488 -2.333 -1.009 0.00 0.00 N+0 HETATM 94 C UNK 0 -6.921 -3.565 -0.527 0.00 0.00 C+0 HETATM 95 C UNK 0 -6.283 -4.247 0.574 0.00 0.00 C+0 HETATM 96 O UNK 0 -5.257 -3.968 1.203 0.00 0.00 O+0 HETATM 97 O UNK 0 -6.905 -5.447 1.050 0.00 0.00 O+0 HETATM 98 C UNK 0 -6.977 -4.601 -1.664 0.00 0.00 C+0 HETATM 99 C UNK 0 -8.214 -4.950 -2.119 0.00 0.00 C+0 HETATM 100 C UNK 0 -8.348 -5.971 -3.038 0.00 0.00 C+0 HETATM 101 O UNK 0 -9.605 -6.352 -3.520 0.00 0.00 O+0 HETATM 102 C UNK 0 -7.230 -6.625 -3.486 0.00 0.00 C+0 HETATM 103 C UNK 0 -6.004 -6.263 -3.023 0.00 0.00 C+0 HETATM 104 O UNK 0 -4.880 -6.931 -3.481 0.00 0.00 O+0 HETATM 105 C UNK 0 -5.792 -5.241 -2.098 0.00 0.00 C+0 HETATM 106 C UNK 0 -4.411 -4.909 -1.665 0.00 0.00 C+0 HETATM 107 C UNK 0 -3.788 -3.679 -1.620 0.00 0.00 C+0 HETATM 108 C UNK 0 -2.587 -3.546 -0.961 0.00 0.00 C+0 HETATM 109 C UNK 0 -2.032 -4.704 -0.372 0.00 0.00 C+0 HETATM 110 C UNK 0 -2.610 -5.948 -0.406 0.00 0.00 C+0 HETATM 111 C UNK 0 -3.815 -6.043 -1.062 0.00 0.00 C+0 HETATM 112 O UNK 0 -4.435 -7.295 -1.117 0.00 0.00 O+0 HETATM 113 O UNK 0 -8.797 -0.031 1.250 0.00 0.00 O+0 HETATM 114 C UNK 0 -9.698 0.529 0.357 0.00 0.00 C+0 HETATM 115 C UNK 0 -10.384 -0.610 -0.370 0.00 0.00 C+0 HETATM 116 H UNK 0 -13.577 2.289 0.035 0.00 0.00 H+0 HETATM 117 H UNK 0 -13.062 0.621 0.362 0.00 0.00 H+0 HETATM 118 H UNK 0 -13.205 1.785 1.704 0.00 0.00 H+0 HETATM 119 H UNK 0 -11.295 0.586 1.776 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.241 3.181 2.150 0.00 0.00 H+0 HETATM 121 H UNK 0 -10.378 2.241 4.169 0.00 0.00 H+0 HETATM 122 H UNK 0 -8.944 1.363 3.868 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.849 2.820 2.401 0.00 0.00 H+0 HETATM 124 H UNK 0 -8.344 2.801 0.699 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.380 0.641 2.591 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.645 0.420 2.194 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.235 1.779 2.679 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.545 2.839 1.980 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.921 1.921 -1.488 0.00 0.00 H+0 HETATM 130 H UNK 0 -0.824 0.976 -1.705 0.00 0.00 H+0 HETATM 131 H UNK 0 3.593 0.825 -1.877 0.00 0.00 H+0 HETATM 132 H UNK 0 2.990 5.173 1.184 0.00 0.00 H+0 HETATM 133 H UNK 0 3.064 4.240 2.952 0.00 0.00 H+0 HETATM 134 H UNK 0 1.675 2.922 4.367 0.00 0.00 H+0 HETATM 135 H UNK 0 2.184 4.371 5.282 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.260 4.230 3.834 0.00 0.00 H+0 HETATM 137 H UNK 0 2.016 6.404 4.457 0.00 0.00 H+0 HETATM 138 H UNK 0 4.205 5.624 3.185 0.00 0.00 H+0 HETATM 139 H UNK 0 2.283 8.030 2.405 0.00 0.00 H+0 HETATM 140 H UNK 0 0.362 7.078 4.010 0.00 0.00 H+0 HETATM 141 H UNK 0 0.216 6.510 0.977 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.054 7.466 -0.332 0.00 0.00 H+0 HETATM 143 H UNK 0 0.922 9.596 0.651 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.364 9.645 -0.555 0.00 0.00 H+0 HETATM 145 H UNK 0 2.550 10.448 -0.713 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.048 11.503 -1.139 0.00 0.00 H+0 HETATM 147 H UNK 0 1.474 12.308 -0.818 0.00 0.00 H+0 HETATM 148 H UNK 0 1.711 10.511 -3.377 0.00 0.00 H+0 HETATM 149 H UNK 0 3.716 9.535 -1.833 0.00 0.00 H+0 HETATM 150 H UNK 0 1.222 8.179 -3.874 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.431 9.955 -3.072 0.00 0.00 H+0 HETATM 152 H UNK 0 4.036 2.285 2.024 0.00 0.00 H+0 HETATM 153 H UNK 0 5.432 0.933 2.810 0.00 0.00 H+0 HETATM 154 H UNK 0 7.656 0.976 -1.146 0.00 0.00 H+0 HETATM 155 H UNK 0 6.140 2.317 -1.909 0.00 0.00 H+0 HETATM 156 H UNK 0 8.787 -0.323 1.161 0.00 0.00 H+0 HETATM 157 H UNK 0 8.245 0.388 3.145 0.00 0.00 H+0 HETATM 158 H UNK 0 7.150 -1.561 -0.232 0.00 0.00 H+0 HETATM 159 H UNK 0 8.562 -3.220 1.812 0.00 0.00 H+0 HETATM 160 H UNK 0 11.150 -3.205 1.025 0.00 0.00 H+0 HETATM 161 H UNK 0 11.622 -1.938 -0.990 0.00 0.00 H+0 HETATM 162 H UNK 0 12.395 -3.502 -1.028 0.00 0.00 H+0 HETATM 163 H UNK 0 10.469 -5.227 2.102 0.00 0.00 H+0 HETATM 164 H UNK 0 10.296 -7.609 1.926 0.00 0.00 H+0 HETATM 165 H UNK 0 10.125 -9.542 -1.154 0.00 0.00 H+0 HETATM 166 H UNK 0 10.430 -4.911 -2.153 0.00 0.00 H+0 HETATM 167 H UNK 0 4.058 -2.059 1.934 0.00 0.00 H+0 HETATM 168 H UNK 0 4.175 -2.090 -0.991 0.00 0.00 H+0 HETATM 169 H UNK 0 3.005 -4.486 0.467 0.00 0.00 H+0 HETATM 170 H UNK 0 2.960 -4.110 -1.323 0.00 0.00 H+0 HETATM 171 H UNK 0 4.969 -4.455 -2.747 0.00 0.00 H+0 HETATM 172 H UNK 0 6.728 -6.033 -3.178 0.00 0.00 H+0 HETATM 173 H UNK 0 7.598 -7.428 -1.374 0.00 0.00 H+0 HETATM 174 H UNK 0 6.714 -7.211 0.927 0.00 0.00 H+0 HETATM 175 H UNK 0 4.925 -5.620 1.378 0.00 0.00 H+0 HETATM 176 H UNK 0 0.971 -0.648 0.408 0.00 0.00 H+0 HETATM 177 H UNK 0 2.140 -1.331 -2.184 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.898 -1.319 -2.422 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.948 -2.632 0.050 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.649 -1.517 2.054 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.666 -1.487 1.539 0.00 0.00 H+0 HETATM 182 H UNK 0 -6.941 -2.116 -2.000 0.00 0.00 H+0 HETATM 183 H UNK 0 -8.002 -3.393 -0.196 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.806 -5.391 1.522 0.00 0.00 H+0 HETATM 185 H UNK 0 -9.118 -4.429 -1.766 0.00 0.00 H+0 HETATM 186 H UNK 0 -10.113 -7.075 -3.022 0.00 0.00 H+0 HETATM 187 H UNK 0 -7.313 -7.444 -4.210 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.856 -7.674 -4.123 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.172 -2.786 -2.242 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.064 -4.672 0.160 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.146 -6.813 0.064 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.006 -8.091 -0.696 0.00 0.00 H+0 HETATM 193 H UNK 0 -9.213 1.144 -0.425 0.00 0.00 H+0 HETATM 194 H UNK 0 -10.549 -1.498 0.279 0.00 0.00 H+0 HETATM 195 H UNK 0 -11.281 -0.290 -0.924 0.00 0.00 H+0 HETATM 196 H UNK 0 -9.637 -0.973 -1.140 0.00 0.00 H+0 CONECT 1 2 116 117 118 CONECT 2 1 3 CONECT 3 2 4 114 119 CONECT 4 3 5 6 120 CONECT 5 4 121 122 CONECT 6 4 7 123 124 CONECT 7 6 8 113 125 CONECT 8 7 9 CONECT 9 8 10 90 126 CONECT 10 9 11 16 CONECT 11 10 12 127 CONECT 12 11 13 128 CONECT 13 12 14 17 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 10 129 CONECT 17 13 18 CONECT 18 17 19 23 CONECT 19 18 20 130 CONECT 20 19 21 82 CONECT 21 20 22 131 CONECT 22 21 23 45 CONECT 23 22 24 18 CONECT 24 23 25 CONECT 25 24 26 34 132 CONECT 26 25 27 CONECT 27 26 28 30 133 CONECT 28 27 29 134 135 CONECT 29 28 136 CONECT 30 27 31 32 137 CONECT 31 30 138 CONECT 32 30 33 34 139 CONECT 33 32 140 CONECT 34 32 35 25 141 CONECT 35 34 36 CONECT 36 35 37 44 142 CONECT 37 36 38 143 144 CONECT 38 37 39 40 145 CONECT 39 38 146 147 CONECT 40 38 41 42 148 CONECT 41 40 149 CONECT 42 40 43 44 150 CONECT 43 42 151 CONECT 44 42 36 CONECT 45 22 46 CONECT 46 45 47 51 CONECT 47 46 48 152 CONECT 48 47 49 153 CONECT 49 48 50 52 CONECT 50 49 51 154 CONECT 51 50 46 155 CONECT 52 49 53 54 156 CONECT 53 52 157 CONECT 54 52 55 68 158 CONECT 55 54 56 159 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 60 160 CONECT 59 58 161 162 CONECT 60 58 61 67 CONECT 61 60 62 163 CONECT 62 61 63 164 CONECT 63 62 64 65 CONECT 64 63 165 CONECT 65 63 66 67 CONECT 66 65 CONECT 67 65 60 166 CONECT 68 54 69 70 CONECT 69 68 CONECT 70 68 71 167 CONECT 71 70 72 79 168 CONECT 72 71 73 169 170 CONECT 73 72 74 78 CONECT 74 73 75 171 CONECT 75 74 76 172 CONECT 76 75 77 173 CONECT 77 76 78 174 CONECT 78 77 73 175 CONECT 79 71 80 81 CONECT 80 79 CONECT 81 79 82 176 CONECT 82 81 83 20 177 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 178 CONECT 86 85 87 108 179 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 180 CONECT 90 89 91 9 181 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 182 CONECT 94 93 95 98 183 CONECT 95 94 96 97 CONECT 96 95 CONECT 97 95 184 CONECT 98 94 99 105 CONECT 99 98 100 185 CONECT 100 99 101 102 CONECT 101 100 186 CONECT 102 100 103 187 CONECT 103 102 104 105 CONECT 104 103 188 CONECT 105 103 106 98 CONECT 106 105 107 111 CONECT 107 106 108 189 CONECT 108 107 109 86 CONECT 109 108 110 190 CONECT 110 109 111 191 CONECT 111 110 112 106 CONECT 112 111 192 CONECT 113 7 114 CONECT 114 113 115 3 193 CONECT 115 114 194 195 196 CONECT 116 1 CONECT 117 1 CONECT 118 1 CONECT 119 3 CONECT 120 4 CONECT 121 5 CONECT 122 5 CONECT 123 6 CONECT 124 6 CONECT 125 7 CONECT 126 9 CONECT 127 11 CONECT 128 12 CONECT 129 16 CONECT 130 19 CONECT 131 21 CONECT 132 25 CONECT 133 27 CONECT 134 28 CONECT 135 28 CONECT 136 29 CONECT 137 30 CONECT 138 31 CONECT 139 32 CONECT 140 33 CONECT 141 34 CONECT 142 36 CONECT 143 37 CONECT 144 37 CONECT 145 38 CONECT 146 39 CONECT 147 39 CONECT 148 40 CONECT 149 41 CONECT 150 42 CONECT 151 43 CONECT 152 47 CONECT 153 48 CONECT 154 50 CONECT 155 51 CONECT 156 52 CONECT 157 53 CONECT 158 54 CONECT 159 55 CONECT 160 58 CONECT 161 59 CONECT 162 59 CONECT 163 61 CONECT 164 62 CONECT 165 64 CONECT 166 67 CONECT 167 70 CONECT 168 71 CONECT 169 72 CONECT 170 72 CONECT 171 74 CONECT 172 75 CONECT 173 76 CONECT 174 77 CONECT 175 78 CONECT 176 81 CONECT 177 82 CONECT 178 85 CONECT 179 86 CONECT 180 89 CONECT 181 90 CONECT 182 93 CONECT 183 94 CONECT 184 97 CONECT 185 99 CONECT 186 101 CONECT 187 102 CONECT 188 104 CONECT 189 107 CONECT 190 109 CONECT 191 110 CONECT 192 112 CONECT 193 114 CONECT 194 115 CONECT 195 115 CONECT 196 115 MASTER 0 0 0 0 0 0 0 0 196 0 416 0 END SMILES for NP0019077 (Keratinicyclin B)[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@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C4=C([H])C([H])=C(O[H])C(Cl)=C4[H])[C@]([H])(O[H])C4=C([H])C([H])=C(OC5=C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(N([H])[H])C6([H])[H])C(OC6=C([H])C([H])=C(C([H])=C6Cl)[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])=C([H])C3=C5[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[H])C([H])=C(O[H])C([H])=C12 INCHI for NP0019077 (Keratinicyclin B)InChI=1S/C77H81Cl2N9O27/c1-29-65(107-2)43(81)27-52(108-29)112-66-34-12-17-48(41(79)21-34)110-50-23-35-22-49(67(50)115-77-68(64(97)63(96)51(28-89)111-77)113-53-26-42(80)62(95)76(106)114-53)109-37-13-8-31(9-14-37)61(94)59(87-70(99)55(82)32-10-16-46(92)40(78)20-32)73(102)83-44(18-30-6-4-3-5-7-30)69(98)84-57(35)72(101)85-56-33-11-15-45(91)38(19-33)54-39(24-36(90)25-47(54)93)58(75(104)105)86-74(103)60(66)88-71(56)100/h3-17,19-25,29,42-44,51-53,55-66,68,76-77,89-97,106H,18,26-28,80-82H2,1-2H3,(H,83,102)(H,84,98)(H,85,101)(H,86,103)(H,87,99)(H,88,100)(H,104,105)/t29-,42-,43-,44-,51+,52-,53+,55+,56+,57+,58-,59+,60-,61+,62+,63+,64-,65-,66+,68+,76+,77-/m0/s1 3D Structure for NP0019077 (Keratinicyclin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C77H81Cl2N9O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1635.4300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1633.46189 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,18R,19R,22S,25R,28R,40S)-19-[(2R)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetamido]-48-{[(2S,3R,4S,5S,6R)-3-{[(2R,4S,5R,6R)-4-amino-5,6-dihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-22-benzyl-49-chloro-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,18R,19R,22S,25R,28R,40S)-19-[(2R)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetamido]-48-{[(2S,3R,4S,5S,6R)-3-{[(2R,4S,5R,6R)-4-amino-5,6-dihydroxyoxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy}-22-benzyl-49-chloro-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2^{3,6}.2^{14,17}.1^{8,12}.1^{29,33}.0^{10,25}.0^{34,39}]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-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](NC(=O)[C@H](N)C5=CC(Cl)=C(O)C=C5)[C@H](O)C5=CC=C(OC6=C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@H]7C[C@H](N)[C@@H](O)[C@H](O)O7)C(OC7=C(Cl)C=C2C=C7)=CC4=C6)C=C5)C2=CC(=C(O)C=C2)C2=C(O)C=C(O)C=C2[C@H](NC3=O)C(O)=O)O[C@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H81Cl2N9O27/c1-29-65(107-2)43(81)27-52(108-29)112-66-34-12-17-48(41(79)21-34)110-50-23-35-22-49(67(50)115-77-68(64(97)63(96)51(28-89)111-77)113-53-26-42(80)62(95)76(106)114-53)109-37-13-8-31(9-14-37)61(94)59(87-70(99)55(82)32-10-16-46(92)40(78)20-32)73(102)83-44(18-30-6-4-3-5-7-30)69(98)84-57(35)72(101)85-56-33-11-15-45(91)38(19-33)54-39(24-36(90)25-47(54)93)58(75(104)105)86-74(103)60(66)88-71(56)100/h3-17,19-25,29,42-44,51-53,55-66,68,76-77,89-97,106H,18,26-28,80-82H2,1-2H3,(H,83,102)(H,84,98)(H,85,101)(H,86,103)(H,87,99)(H,88,100)(H,104,105)/t29-,42-,43-,44-,51+,52-,53+,55+,56+,57+,58-,59+,60-,61+,62+,63+,64-,65-,66+,68+,76+,77-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AEVLWFIASHAORK-DUKPNVDBSA-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 | NPA027163 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683562 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
