Showing NP-Card for KK-1 (NP0017964)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:35:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017964 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | KK-1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | KK-1 is found in Curvularia clavata. KK-1 was first documented in 2018 (PMID: 29686660). Based on a literature review very few articles have been published on 2-[15-(butan-2-yl)-4,16,22-trihydroxy-24-[(4-methoxyphenyl)methyl]-2,8,11,14,20,27-hexamethyl-1,7,10,13,19,25,28-heptaoxo-3,6,12,21-tetrakis(propan-2-yl)-1H,2H,3H,6H,7H,8H,9H,10H,11H,12H,13H,14H,15H,18H,19H,20H,21H,24H,25H,27H,28H,30H,31H,32H,33H,33aH-pyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017964 (KK-1)
Mrv1652307042107383D
168170 0 0 0 0 999 V2000
-3.9756 7.6339 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4444 7.7337 -0.6749 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7647 6.5193 -0.1669 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1787 6.2342 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6694 5.3170 -1.0003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9205 5.6220 -2.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 6.6758 -2.8769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1496 4.8506 -2.7777 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3749 4.4998 -2.1001 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2195 3.6915 -3.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 3.9247 -4.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 2.7098 -2.6684 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 1.4587 -3.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1893 2.8048 -1.6462 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2300 3.8155 -2.1465 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3460 4.0283 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8753 3.1513 -3.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 3.0907 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5541 4.3179 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4407 2.0907 0.6999 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3484 0.9627 0.9512 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4824 1.5512 1.7673 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5411 0.6140 2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5297 -0.1692 3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5826 -1.0282 3.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6849 -1.1500 2.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7224 -2.0161 3.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7022 -2.8101 4.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7033 -0.3697 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6380 0.4846 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5717 0.0389 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1001 0.5598 2.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4071 -1.2411 1.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 -2.0387 0.4287 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2036 -3.3899 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -2.0535 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7637 -0.8548 -1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 -3.0489 -1.5150 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 -3.2161 -2.9639 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3976 -4.5243 -3.0756 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3897 -5.5935 -2.6273 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0491 -5.3443 -1.1385 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3553 -4.0414 -1.1127 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5720 -3.6689 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 -2.4293 0.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3688 -4.2702 0.8705 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0997 -4.4382 2.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 -4.7406 0.6533 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9472 -5.9100 -0.2052 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5664 -5.9204 -1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3899 -7.1335 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6672 -3.6271 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5796 -3.3730 -0.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5382 -2.8763 1.1014 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8114 -3.0175 1.7046 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9809 -3.8963 2.8984 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6662 -5.3187 2.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4582 -3.8335 3.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3525 -1.6784 2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1772 -1.4108 3.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9974 -0.7311 1.3525 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2187 -0.0849 1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 -0.2660 0.0220 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4963 -1.0387 -0.9191 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2703 -0.7917 -2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3571 -0.0463 -2.7346 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0626 -1.3775 -3.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7546 1.1940 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6211 1.4689 -1.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2403 2.3059 0.5190 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2731 3.1493 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8942 2.8768 0.6182 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7770 1.9121 0.5671 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5479 1.1402 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4680 2.3758 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7995 3.9699 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9790 4.5394 -0.5516 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8495 4.5085 -1.2240 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0662 4.2248 -2.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3226 8.6507 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2516 6.9763 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3639 7.2898 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0347 8.1883 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3017 8.6017 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6837 6.8575 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0767 5.6025 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3586 5.7201 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4574 7.1887 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9471 4.6204 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0355 4.5069 -3.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9240 5.4305 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 3.9739 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0351 0.8385 -3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 1.7162 -4.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 0.8566 -3.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6986 1.7911 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7824 4.7917 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0772 4.5494 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8930 3.0679 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0789 4.7098 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0807 2.0781 -3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 3.2560 -4.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8595 3.5998 -3.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5582 2.2116 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7315 0.5135 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9036 2.3935 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 2.0180 2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6568 -0.0577 3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5331 -1.6242 4.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7047 -3.2325 4.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0094 -3.6574 4.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4037 -2.2092 5.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5611 -0.4618 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6960 1.0857 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8164 -1.5877 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 -3.9624 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8896 -3.1970 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7830 -3.9518 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1475 -2.3589 -3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 -3.3547 -3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6554 -4.7757 -4.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2472 -4.6164 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8356 -6.6029 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 -5.5865 -3.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0439 -5.3935 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5215 -6.2311 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 -4.0953 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 -5.3890 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 -4.4683 2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 -3.5354 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 -5.1217 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0668 -6.1219 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5471 -4.9873 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 -6.5746 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5980 -6.4414 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 -8.0681 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7967 -7.0453 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2926 -7.0644 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1374 -1.8494 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5940 -3.4126 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4498 -3.5139 3.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5469 -5.9632 2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5689 -5.5070 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8130 -5.7163 3.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8389 -4.7952 3.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0860 -3.5498 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6210 -3.0935 4.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0147 -0.8047 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6382 0.6016 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9689 0.4246 2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5733 -0.6574 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5134 -2.1062 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5427 -0.6729 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0525 -1.4645 -3.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1483 3.2868 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5375 2.7016 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8672 4.1444 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8102 3.4020 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1110 1.1108 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6336 1.4684 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4511 1.1875 -1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3427 0.0763 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0649 1.7260 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 3.3651 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6354 2.4033 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 4.1528 -2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 5.1039 -3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4571 3.3630 -2.9664 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
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 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
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
14 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
26 29 1 0 0 0 0
29 30 2 0 0 0 0
21 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
55 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
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
63 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
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
72 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
78 5 1 0 0 0 0
30 23 1 0 0 0 0
43 38 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 1 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 1 0 0 0
8 90 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
13 93 1 0 0 0 0
13 94 1 0 0 0 0
13 95 1 0 0 0 0
14 96 1 1 0 0 0
15 97 1 6 0 0 0
16 98 1 0 0 0 0
16 99 1 0 0 0 0
16100 1 0 0 0 0
17101 1 0 0 0 0
17102 1 0 0 0 0
17103 1 0 0 0 0
20104 1 0 0 0 0
21105 1 6 0 0 0
22106 1 0 0 0 0
22107 1 0 0 0 0
24108 1 0 0 0 0
25109 1 0 0 0 0
28110 1 0 0 0 0
28111 1 0 0 0 0
28112 1 0 0 0 0
29113 1 0 0 0 0
30114 1 0 0 0 0
34115 1 6 0 0 0
35116 1 0 0 0 0
35117 1 0 0 0 0
35118 1 0 0 0 0
39119 1 0 0 0 0
39120 1 0 0 0 0
40121 1 0 0 0 0
40122 1 0 0 0 0
41123 1 0 0 0 0
41124 1 0 0 0 0
42125 1 0 0 0 0
42126 1 0 0 0 0
43127 1 6 0 0 0
47128 1 0 0 0 0
47129 1 0 0 0 0
47130 1 0 0 0 0
48131 1 1 0 0 0
49132 1 6 0 0 0
50133 1 0 0 0 0
50134 1 0 0 0 0
50135 1 0 0 0 0
51136 1 0 0 0 0
51137 1 0 0 0 0
51138 1 0 0 0 0
54139 1 0 0 0 0
55140 1 6 0 0 0
56141 1 1 0 0 0
57142 1 0 0 0 0
57143 1 0 0 0 0
57144 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
58147 1 0 0 0 0
62148 1 0 0 0 0
62149 1 0 0 0 0
62150 1 0 0 0 0
63151 1 6 0 0 0
64152 1 0 0 0 0
64153 1 0 0 0 0
67154 1 0 0 0 0
71155 1 0 0 0 0
71156 1 0 0 0 0
71157 1 0 0 0 0
72158 1 1 0 0 0
73159 1 1 0 0 0
74160 1 0 0 0 0
74161 1 0 0 0 0
74162 1 0 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
79166 1 0 0 0 0
79167 1 0 0 0 0
79168 1 0 0 0 0
M END
3D MOL for NP0017964 (KK-1)
RDKit 3D
168170 0 0 0 0 0 0 0 0999 V2000
-3.9756 7.6339 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4444 7.7337 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7647 6.5193 -0.1669 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1787 6.2342 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6694 5.3170 -1.0003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9205 5.6220 -2.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 6.6758 -2.8769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1496 4.8506 -2.7777 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3749 4.4998 -2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 3.6915 -3.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 3.9247 -4.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 2.7098 -2.6684 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 1.4587 -3.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1893 2.8048 -1.6462 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2300 3.8155 -2.1465 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3460 4.0283 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8753 3.1513 -3.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 3.0907 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5541 4.3179 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4407 2.0907 0.6999 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3484 0.9627 0.9512 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4824 1.5512 1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5411 0.6140 2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5297 -0.1692 3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5826 -1.0282 3.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6849 -1.1500 2.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7224 -2.0161 3.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7022 -2.8101 4.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7033 -0.3697 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6380 0.4846 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5717 0.0389 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1001 0.5598 2.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4071 -1.2411 1.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 -2.0387 0.4287 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2036 -3.3899 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -2.0535 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7637 -0.8548 -1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 -3.0489 -1.5150 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.3976 -4.5243 -3.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3897 -5.5935 -2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3553 -4.0414 -1.1127 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5720 -3.6689 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 -2.4293 0.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0997 -4.4382 2.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 -4.7406 0.6533 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.6662 -5.3187 2.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4582 -3.8335 3.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8942 2.8768 0.6182 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7770 1.9121 0.5671 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5479 1.1402 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4680 2.3758 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7995 3.9699 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0662 4.2248 -2.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1055 3.9739 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0351 0.8385 -3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 1.7162 -4.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 0.8566 -3.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6986 1.7911 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7824 4.7917 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0772 4.5494 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8930 3.0679 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0789 4.7098 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0807 2.0781 -3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 3.2560 -4.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8595 3.5998 -3.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5582 2.2116 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7315 0.5135 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9036 2.3935 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 2.0180 2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6568 -0.0577 3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5331 -1.6242 4.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7047 -3.2325 4.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0094 -3.6574 4.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4037 -2.2092 5.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5611 -0.4618 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6960 1.0857 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8164 -1.5877 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 -3.9624 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8896 -3.1970 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7830 -3.9518 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1475 -2.3589 -3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 -3.3547 -3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6554 -4.7757 -4.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2472 -4.6164 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8356 -6.6029 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 -5.5865 -3.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0439 -5.3935 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5215 -6.2311 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 -4.0953 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 -5.3890 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 -4.4683 2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 -3.5354 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 -5.1217 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0668 -6.1219 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5471 -4.9873 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 -6.5746 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5980 -6.4414 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 -8.0681 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5375 2.7016 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8672 4.1444 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8102 3.4020 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1110 1.1108 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4571 3.3630 -2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
12 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
14 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
26 29 1 0
29 30 2 0
21 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
48 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
55 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
63 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
72 76 1 0
76 77 2 0
76 78 1 0
78 79 1 0
78 5 1 0
30 23 1 0
43 38 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
2 84 1 0
3 85 1 1
4 86 1 0
4 87 1 0
4 88 1 0
5 89 1 1
8 90 1 0
9 91 1 0
9 92 1 0
13 93 1 0
13 94 1 0
13 95 1 0
14 96 1 1
15 97 1 6
16 98 1 0
16 99 1 0
16100 1 0
17101 1 0
17102 1 0
17103 1 0
20104 1 0
21105 1 6
22106 1 0
22107 1 0
24108 1 0
25109 1 0
28110 1 0
28111 1 0
28112 1 0
29113 1 0
30114 1 0
34115 1 6
35116 1 0
35117 1 0
35118 1 0
39119 1 0
39120 1 0
40121 1 0
40122 1 0
41123 1 0
41124 1 0
42125 1 0
42126 1 0
43127 1 6
47128 1 0
47129 1 0
47130 1 0
48131 1 1
49132 1 6
50133 1 0
50134 1 0
50135 1 0
51136 1 0
51137 1 0
51138 1 0
54139 1 0
55140 1 6
56141 1 1
57142 1 0
57143 1 0
57144 1 0
58145 1 0
58146 1 0
58147 1 0
62148 1 0
62149 1 0
62150 1 0
63151 1 6
64152 1 0
64153 1 0
67154 1 0
71155 1 0
71156 1 0
71157 1 0
72158 1 1
73159 1 1
74160 1 0
74161 1 0
74162 1 0
75163 1 0
75164 1 0
75165 1 0
79166 1 0
79167 1 0
79168 1 0
M END
3D SDF for NP0017964 (KK-1)
Mrv1652307042107383D
168170 0 0 0 0 999 V2000
-3.9756 7.6339 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4444 7.7337 -0.6749 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7647 6.5193 -0.1669 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1787 6.2342 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6694 5.3170 -1.0003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9205 5.6220 -2.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 6.6758 -2.8769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1496 4.8506 -2.7777 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3749 4.4998 -2.1001 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2195 3.6915 -3.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 3.9247 -4.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 2.7098 -2.6684 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 1.4587 -3.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1893 2.8048 -1.6462 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2300 3.8155 -2.1465 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3460 4.0283 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8753 3.1513 -3.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 3.0907 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5541 4.3179 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4407 2.0907 0.6999 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3484 0.9627 0.9512 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4824 1.5512 1.7673 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5411 0.6140 2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5297 -0.1692 3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5826 -1.0282 3.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6849 -1.1500 2.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7224 -2.0161 3.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7022 -2.8101 4.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7033 -0.3697 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6380 0.4846 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5717 0.0389 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1001 0.5598 2.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4071 -1.2411 1.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 -2.0387 0.4287 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2036 -3.3899 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -2.0535 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7637 -0.8548 -1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 -3.0489 -1.5150 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 -3.2161 -2.9639 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3976 -4.5243 -3.0756 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3897 -5.5935 -2.6273 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0491 -5.3443 -1.1385 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3553 -4.0414 -1.1127 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5720 -3.6689 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 -2.4293 0.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3688 -4.2702 0.8705 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0997 -4.4382 2.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 -4.7406 0.6533 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9472 -5.9100 -0.2052 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5664 -5.9204 -1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3899 -7.1335 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6672 -3.6271 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5796 -3.3730 -0.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5382 -2.8763 1.1014 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8114 -3.0175 1.7046 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9809 -3.8963 2.8984 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6662 -5.3187 2.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4582 -3.8335 3.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3525 -1.6784 2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1772 -1.4108 3.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9974 -0.7311 1.3525 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2187 -0.0849 1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 -0.2660 0.0220 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4963 -1.0387 -0.9191 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2703 -0.7917 -2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3571 -0.0463 -2.7346 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0626 -1.3775 -3.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7546 1.1940 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6211 1.4689 -1.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2403 2.3059 0.5190 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2731 3.1493 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8942 2.8768 0.6182 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7770 1.9121 0.5671 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5479 1.1402 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4680 2.3758 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7995 3.9699 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9790 4.5394 -0.5516 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8495 4.5085 -1.2240 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0662 4.2248 -2.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3226 8.6507 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2516 6.9763 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3639 7.2898 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0347 8.1883 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3017 8.6017 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6837 6.8575 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0767 5.6025 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3586 5.7201 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4574 7.1887 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9471 4.6204 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0355 4.5069 -3.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9240 5.4305 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 3.9739 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0351 0.8385 -3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 1.7162 -4.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 0.8566 -3.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6986 1.7911 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7824 4.7917 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0772 4.5494 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8930 3.0679 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0789 4.7098 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0807 2.0781 -3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 3.2560 -4.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8595 3.5998 -3.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5582 2.2116 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7315 0.5135 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9036 2.3935 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 2.0180 2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6568 -0.0577 3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5331 -1.6242 4.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7047 -3.2325 4.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0094 -3.6574 4.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4037 -2.2092 5.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5611 -0.4618 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6960 1.0857 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8164 -1.5877 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 -3.9624 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8896 -3.1970 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7830 -3.9518 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1475 -2.3589 -3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 -3.3547 -3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6554 -4.7757 -4.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2472 -4.6164 -2.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8356 -6.6029 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 -5.5865 -3.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0439 -5.3935 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5215 -6.2311 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 -4.0953 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5900 -5.3890 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 -4.4683 2.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 -3.5354 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0668 -6.1219 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5471 -4.9873 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5940 -3.4126 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0860 -3.5498 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6210 -3.0935 4.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9689 0.4246 2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5733 -0.6574 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5134 -2.1062 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5427 -0.6729 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0525 -1.4645 -3.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1483 3.2868 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5375 2.7016 2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8672 4.1444 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8102 3.4020 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1110 1.1108 1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0649 1.7260 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6134 3.3651 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6354 2.4033 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7225 5.1039 -3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4571 3.3630 -2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 7 2 0 0 0 0
6 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
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12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
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22 23 1 0 0 0 0
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25 26 2 0 0 0 0
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27 28 1 0 0 0 0
26 29 1 0 0 0 0
29 30 2 0 0 0 0
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31 32 2 0 0 0 0
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34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
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40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
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46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
48 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
55 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
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
63 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
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
72 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
78 5 1 0 0 0 0
30 23 1 0 0 0 0
43 38 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
2 83 1 0 0 0 0
2 84 1 0 0 0 0
3 85 1 1 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
4 88 1 0 0 0 0
5 89 1 1 0 0 0
8 90 1 0 0 0 0
9 91 1 0 0 0 0
9 92 1 0 0 0 0
13 93 1 0 0 0 0
13 94 1 0 0 0 0
13 95 1 0 0 0 0
14 96 1 1 0 0 0
15 97 1 6 0 0 0
16 98 1 0 0 0 0
16 99 1 0 0 0 0
16100 1 0 0 0 0
17101 1 0 0 0 0
17102 1 0 0 0 0
17103 1 0 0 0 0
20104 1 0 0 0 0
21105 1 6 0 0 0
22106 1 0 0 0 0
22107 1 0 0 0 0
24108 1 0 0 0 0
25109 1 0 0 0 0
28110 1 0 0 0 0
28111 1 0 0 0 0
28112 1 0 0 0 0
29113 1 0 0 0 0
30114 1 0 0 0 0
34115 1 6 0 0 0
35116 1 0 0 0 0
35117 1 0 0 0 0
35118 1 0 0 0 0
39119 1 0 0 0 0
39120 1 0 0 0 0
40121 1 0 0 0 0
40122 1 0 0 0 0
41123 1 0 0 0 0
41124 1 0 0 0 0
42125 1 0 0 0 0
42126 1 0 0 0 0
43127 1 6 0 0 0
47128 1 0 0 0 0
47129 1 0 0 0 0
47130 1 0 0 0 0
48131 1 1 0 0 0
49132 1 6 0 0 0
50133 1 0 0 0 0
50134 1 0 0 0 0
50135 1 0 0 0 0
51136 1 0 0 0 0
51137 1 0 0 0 0
51138 1 0 0 0 0
54139 1 0 0 0 0
55140 1 6 0 0 0
56141 1 1 0 0 0
57142 1 0 0 0 0
57143 1 0 0 0 0
57144 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
58147 1 0 0 0 0
62148 1 0 0 0 0
62149 1 0 0 0 0
62150 1 0 0 0 0
63151 1 6 0 0 0
64152 1 0 0 0 0
64153 1 0 0 0 0
67154 1 0 0 0 0
71155 1 0 0 0 0
71156 1 0 0 0 0
71157 1 0 0 0 0
72158 1 1 0 0 0
73159 1 1 0 0 0
74160 1 0 0 0 0
74161 1 0 0 0 0
74162 1 0 0 0 0
75163 1 0 0 0 0
75164 1 0 0 0 0
75165 1 0 0 0 0
79166 1 0 0 0 0
79167 1 0 0 0 0
79168 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017964
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H89N9O14/c1-18-34(10)47-48(69)57-29-41(66)61(13)44(31(4)5)49(70)58-38(27-36-22-24-37(78-17)25-23-36)56(77)79-35(11)51(72)65-26-20-19-21-39(65)52(73)62(14)45(32(6)7)50(71)59-43(30(2)3)54(75)60(12)40(28-42(67)68)53(74)63(15)46(33(8)9)55(76)64(47)16/h22-25,30-35,38-40,43-47H,18-21,26-29H2,1-17H3,(H,57,69)(H,58,70)(H,59,71)(H,67,68)/t34-,35+,38+,39+,40+,43+,44+,45-,46+,47-/m1/s1
> <INCHI_KEY>
DIYFOMLSLDLOMV-UHFFFAOYSA-N
> <FORMULA>
C56H89N9O14
> <MOLECULAR_WEIGHT>
1112.377
> <EXACT_MASS>
1111.652898582
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
119.20282979711159
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3R,6S,9S,12S,15R,21S,24S,27S,33aS)-15-[(2R)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-2,8,11,14,20,27-hexamethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-3,6,12,21-tetrakis(propan-2-yl)-dotriacontahydropyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid
> <ALOGPS_LOGP>
3.49
> <JCHEM_LOGP>
2.369708923000001
> <ALOGPS_LOGS>
-4.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.742660622871236
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2729156906803185
> <JCHEM_PKA_STRONGEST_BASIC>
-2.6601428665317917
> <JCHEM_POLAR_SURFACE_AREA>
281.99
> <JCHEM_REFRACTIVITY>
290.00050000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.27e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3R,6S,9S,12S,15R,21S,24S,27S,33aS)-15-[(2R)-butan-2-yl]-3,6,12,21-tetraisopropyl-24-[(4-methoxyphenyl)methyl]-2,8,11,14,20,27-hexamethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-hexadecahydro-3H-pyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017964 (KK-1)
RDKit 3D
168170 0 0 0 0 0 0 0 0999 V2000
-3.9756 7.6339 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4444 7.7337 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7647 6.5193 -0.1669 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1787 6.2342 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6694 5.3170 -1.0003 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9205 5.6220 -2.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2975 6.6758 -2.8769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1496 4.8506 -2.7777 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3749 4.4998 -2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 3.6915 -3.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0453 3.9247 -4.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 2.7098 -2.6684 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 1.4587 -3.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1893 2.8048 -1.6462 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2300 3.8155 -2.1465 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3460 4.0283 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8753 3.1513 -3.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7224 3.0907 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5541 4.3179 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4407 2.0907 0.6999 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3484 0.9627 0.9512 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4824 1.5512 1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5411 0.6140 2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5297 -0.1692 3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5826 -1.0282 3.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6849 -1.1500 2.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7224 -2.0161 3.0364 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7022 -2.8101 4.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7033 -0.3697 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6380 0.4846 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5717 0.0389 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1001 0.5598 2.8672 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4071 -1.2411 1.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8163 -2.0387 0.4287 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2036 -3.3899 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -2.0535 -0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7637 -0.8548 -1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 -3.0489 -1.5150 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 -3.2161 -2.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3976 -4.5243 -3.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3897 -5.5935 -2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0491 -5.3443 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3553 -4.0414 -1.1127 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5720 -3.6689 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 -2.4293 0.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3688 -4.2702 0.8705 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0997 -4.4382 2.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7281 -4.7406 0.6533 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9472 -5.9100 -0.2052 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5664 -5.9204 -1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3899 -7.1335 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6672 -3.6271 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5796 -3.3730 -0.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5382 -2.8763 1.1014 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8114 -3.0175 1.7046 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9809 -3.8963 2.8984 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6662 -5.3187 2.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4582 -3.8335 3.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3525 -1.6784 2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1772 -1.4108 3.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9974 -0.7311 1.3525 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2187 -0.0849 1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 -0.2660 0.0220 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4963 -1.0387 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2703 -0.7917 -2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3571 -0.0463 -2.7346 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0626 -1.3775 -3.3078 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7546 1.1940 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6211 1.4689 -1.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2403 2.3059 0.5190 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2731 3.1493 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8942 2.8768 0.6182 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7770 1.9121 0.5671 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5479 1.1402 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4680 2.3758 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7995 3.9699 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9790 4.5394 -0.5516 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8495 4.5085 -1.2240 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0662 4.2248 -2.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3226 8.6507 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2516 6.9763 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3639 7.2898 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0347 8.1883 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3017 8.6017 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6837 6.8575 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0767 5.6025 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3586 5.7201 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4574 7.1887 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9471 4.6204 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0355 4.5069 -3.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9240 5.4305 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 3.9739 -1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0351 0.8385 -3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 1.7162 -4.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 0.8566 -3.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6986 1.7911 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7824 4.7917 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0772 4.5494 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8930 3.0679 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0789 4.7098 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0807 2.0781 -3.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 3.2560 -4.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8595 3.5998 -3.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5582 2.2116 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7315 0.5135 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9036 2.3935 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0403 2.0180 2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6568 -0.0577 3.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5331 -1.6242 4.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7047 -3.2325 4.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0094 -3.6574 4.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4037 -2.2092 5.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5611 -0.4618 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6960 1.0857 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8164 -1.5877 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3581 -3.9624 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8896 -3.1970 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7830 -3.9518 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1475 -2.3589 -3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 -3.3547 -3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6554 -4.7757 -4.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4571 3.3630 -2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
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10 12 1 0
12 13 1 0
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14 15 1 0
15 16 1 0
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14 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
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26 29 1 0
29 30 2 0
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13 93 1 0
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15 97 1 6
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79167 1 0
79168 1 0
M END
PDB for NP0017964 (KK-1)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 -3.976 7.634 -0.682 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.444 7.734 -0.675 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.765 6.519 -0.167 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.179 6.234 1.294 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.669 5.317 -1.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.921 5.622 -2.249 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.298 6.676 -2.877 0.00 0.00 O+0 HETATM 8 N UNK 0 0.150 4.851 -2.778 0.00 0.00 N+0 HETATM 9 C UNK 0 1.375 4.500 -2.100 0.00 0.00 C+0 HETATM 10 C UNK 0 2.220 3.692 -3.002 0.00 0.00 C+0 HETATM 11 O UNK 0 2.045 3.925 -4.255 0.00 0.00 O+0 HETATM 12 N UNK 0 3.179 2.710 -2.668 0.00 0.00 N+0 HETATM 13 C UNK 0 3.157 1.459 -3.460 0.00 0.00 C+0 HETATM 14 C UNK 0 4.189 2.805 -1.646 0.00 0.00 C+0 HETATM 15 C UNK 0 5.230 3.816 -2.147 0.00 0.00 C+0 HETATM 16 C UNK 0 6.346 4.028 -1.175 0.00 0.00 C+0 HETATM 17 C UNK 0 5.875 3.151 -3.374 0.00 0.00 C+0 HETATM 18 C UNK 0 3.722 3.091 -0.294 0.00 0.00 C+0 HETATM 19 O UNK 0 3.554 4.318 0.029 0.00 0.00 O+0 HETATM 20 N UNK 0 3.441 2.091 0.700 0.00 0.00 N+0 HETATM 21 C UNK 0 4.348 0.963 0.951 0.00 0.00 C+0 HETATM 22 C UNK 0 5.482 1.551 1.767 0.00 0.00 C+0 HETATM 23 C UNK 0 6.541 0.614 2.127 0.00 0.00 C+0 HETATM 24 C UNK 0 6.530 -0.169 3.273 0.00 0.00 C+0 HETATM 25 C UNK 0 7.583 -1.028 3.559 0.00 0.00 C+0 HETATM 26 C UNK 0 8.685 -1.150 2.729 0.00 0.00 C+0 HETATM 27 O UNK 0 9.722 -2.016 3.036 0.00 0.00 O+0 HETATM 28 C UNK 0 9.702 -2.810 4.205 0.00 0.00 C+0 HETATM 29 C UNK 0 8.703 -0.370 1.582 0.00 0.00 C+0 HETATM 30 C UNK 0 7.638 0.485 1.316 0.00 0.00 C+0 HETATM 31 C UNK 0 3.572 0.039 1.818 0.00 0.00 C+0 HETATM 32 O UNK 0 3.100 0.560 2.867 0.00 0.00 O+0 HETATM 33 O UNK 0 3.407 -1.241 1.478 0.00 0.00 O+0 HETATM 34 C UNK 0 3.816 -2.039 0.429 0.00 0.00 C+0 HETATM 35 C UNK 0 4.204 -3.390 0.963 0.00 0.00 C+0 HETATM 36 C UNK 0 2.970 -2.054 -0.771 0.00 0.00 C+0 HETATM 37 O UNK 0 2.764 -0.855 -1.220 0.00 0.00 O+0 HETATM 38 N UNK 0 2.359 -3.049 -1.515 0.00 0.00 N+0 HETATM 39 C UNK 0 2.674 -3.216 -2.964 0.00 0.00 C+0 HETATM 40 C UNK 0 3.398 -4.524 -3.076 0.00 0.00 C+0 HETATM 41 C UNK 0 2.390 -5.593 -2.627 0.00 0.00 C+0 HETATM 42 C UNK 0 2.049 -5.344 -1.139 0.00 0.00 C+0 HETATM 43 C UNK 0 1.355 -4.041 -1.113 0.00 0.00 C+0 HETATM 44 C UNK 0 0.572 -3.669 0.063 0.00 0.00 C+0 HETATM 45 O UNK 0 0.867 -2.429 0.412 0.00 0.00 O+0 HETATM 46 N UNK 0 -0.369 -4.270 0.871 0.00 0.00 N+0 HETATM 47 C UNK 0 0.100 -4.438 2.295 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.728 -4.741 0.653 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.947 -5.910 -0.205 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.566 -5.920 -1.621 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.390 -7.133 0.554 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.667 -3.627 0.342 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.580 -3.373 -0.936 0.00 0.00 O+0 HETATM 54 N UNK 0 -3.538 -2.876 1.101 0.00 0.00 N+0 HETATM 55 C UNK 0 -4.811 -3.018 1.705 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.981 -3.896 2.898 0.00 0.00 C+0 HETATM 57 C UNK 0 -4.666 -5.319 2.590 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.458 -3.833 3.303 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.353 -1.678 2.136 0.00 0.00 C+0 HETATM 60 O UNK 0 -5.177 -1.411 3.386 0.00 0.00 O+0 HETATM 61 N UNK 0 -5.997 -0.731 1.353 0.00 0.00 N+0 HETATM 62 C UNK 0 -7.219 -0.085 1.863 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.560 -0.266 0.022 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.496 -1.039 -0.919 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.270 -0.792 -2.333 0.00 0.00 C+0 HETATM 66 O UNK 0 -5.357 -0.046 -2.735 0.00 0.00 O+0 HETATM 67 O UNK 0 -7.063 -1.377 -3.308 0.00 0.00 O+0 HETATM 68 C UNK 0 -5.755 1.194 -0.124 0.00 0.00 C+0 HETATM 69 O UNK 0 -6.621 1.469 -1.091 0.00 0.00 O+0 HETATM 70 N UNK 0 -5.240 2.306 0.519 0.00 0.00 N+0 HETATM 71 C UNK 0 -6.273 3.149 1.231 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.894 2.877 0.618 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.777 1.912 0.567 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.548 1.140 -0.676 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.468 2.376 1.140 0.00 0.00 C+0 HETATM 76 C UNK 0 -3.800 3.970 -0.415 0.00 0.00 C+0 HETATM 77 O UNK 0 -4.979 4.539 -0.552 0.00 0.00 O+0 HETATM 78 N UNK 0 -2.849 4.508 -1.224 0.00 0.00 N+0 HETATM 79 C UNK 0 -3.066 4.225 -2.688 0.00 0.00 C+0 HETATM 80 H UNK 0 -4.323 8.651 -0.973 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.252 6.976 -1.527 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.364 7.290 0.268 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.035 8.188 -1.579 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.302 8.602 0.087 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.684 6.857 0.016 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.077 5.603 1.353 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.359 5.720 1.825 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.457 7.189 1.792 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.947 4.620 -0.445 0.00 0.00 H+0 HETATM 90 H UNK 0 0.036 4.507 -3.783 0.00 0.00 H+0 HETATM 91 H UNK 0 1.924 5.431 -1.764 0.00 0.00 H+0 HETATM 92 H UNK 0 1.105 3.974 -1.166 0.00 0.00 H+0 HETATM 93 H UNK 0 4.035 0.839 -3.314 0.00 0.00 H+0 HETATM 94 H UNK 0 3.109 1.716 -4.548 0.00 0.00 H+0 HETATM 95 H UNK 0 2.254 0.857 -3.250 0.00 0.00 H+0 HETATM 96 H UNK 0 4.699 1.791 -1.586 0.00 0.00 H+0 HETATM 97 H UNK 0 4.782 4.792 -2.390 0.00 0.00 H+0 HETATM 98 H UNK 0 6.077 4.549 -0.252 0.00 0.00 H+0 HETATM 99 H UNK 0 6.893 3.068 -1.027 0.00 0.00 H+0 HETATM 100 H UNK 0 7.079 4.710 -1.700 0.00 0.00 H+0 HETATM 101 H UNK 0 6.081 2.078 -3.146 0.00 0.00 H+0 HETATM 102 H UNK 0 5.252 3.256 -4.274 0.00 0.00 H+0 HETATM 103 H UNK 0 6.859 3.600 -3.590 0.00 0.00 H+0 HETATM 104 H UNK 0 2.558 2.212 1.234 0.00 0.00 H+0 HETATM 105 H UNK 0 4.731 0.514 0.043 0.00 0.00 H+0 HETATM 106 H UNK 0 5.904 2.393 1.185 0.00 0.00 H+0 HETATM 107 H UNK 0 5.040 2.018 2.681 0.00 0.00 H+0 HETATM 108 H UNK 0 5.657 -0.058 3.906 0.00 0.00 H+0 HETATM 109 H UNK 0 7.533 -1.624 4.468 0.00 0.00 H+0 HETATM 110 H UNK 0 10.705 -3.232 4.437 0.00 0.00 H+0 HETATM 111 H UNK 0 9.009 -3.657 4.147 0.00 0.00 H+0 HETATM 112 H UNK 0 9.404 -2.209 5.105 0.00 0.00 H+0 HETATM 113 H UNK 0 9.561 -0.462 0.946 0.00 0.00 H+0 HETATM 114 H UNK 0 7.696 1.086 0.394 0.00 0.00 H+0 HETATM 115 H UNK 0 4.816 -1.588 0.096 0.00 0.00 H+0 HETATM 116 H UNK 0 3.358 -3.962 1.379 0.00 0.00 H+0 HETATM 117 H UNK 0 4.890 -3.197 1.817 0.00 0.00 H+0 HETATM 118 H UNK 0 4.783 -3.952 0.207 0.00 0.00 H+0 HETATM 119 H UNK 0 3.147 -2.359 -3.407 0.00 0.00 H+0 HETATM 120 H UNK 0 1.704 -3.355 -3.534 0.00 0.00 H+0 HETATM 121 H UNK 0 3.655 -4.776 -4.124 0.00 0.00 H+0 HETATM 122 H UNK 0 4.247 -4.616 -2.381 0.00 0.00 H+0 HETATM 123 H UNK 0 2.836 -6.603 -2.682 0.00 0.00 H+0 HETATM 124 H UNK 0 1.480 -5.587 -3.232 0.00 0.00 H+0 HETATM 125 H UNK 0 3.044 -5.394 -0.650 0.00 0.00 H+0 HETATM 126 H UNK 0 1.522 -6.231 -0.821 0.00 0.00 H+0 HETATM 127 H UNK 0 0.580 -4.095 -1.948 0.00 0.00 H+0 HETATM 128 H UNK 0 0.590 -5.389 2.450 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.811 -4.468 2.971 0.00 0.00 H+0 HETATM 130 H UNK 0 0.636 -3.535 2.637 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.083 -5.122 1.677 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.067 -6.122 -0.193 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.547 -4.987 -2.170 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.283 -6.575 -2.243 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.598 -6.441 -1.764 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.799 -8.068 0.141 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.797 -7.045 1.602 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.293 -7.064 0.566 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.137 -1.849 1.278 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.594 -3.413 0.979 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.450 -3.514 3.801 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.547 -5.963 2.890 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.569 -5.507 1.499 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.813 -5.716 3.186 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.839 -4.795 3.671 0.00 0.00 H+0 HETATM 146 H UNK 0 -7.086 -3.550 2.436 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.621 -3.094 4.131 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.015 -0.805 2.095 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.638 0.602 1.105 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.969 0.425 2.819 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.573 -0.657 -0.224 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.513 -2.106 -0.739 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.543 -0.673 -0.694 0.00 0.00 H+0 HETATM 154 H UNK 0 -8.053 -1.464 -3.207 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.148 3.287 0.577 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.537 2.702 2.202 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.867 4.144 1.471 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.810 3.402 1.587 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.111 1.111 1.365 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.634 1.468 -1.236 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.451 1.188 -1.284 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.343 0.076 -0.446 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.065 1.726 1.951 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.613 3.365 1.635 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.635 2.403 0.387 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.143 4.153 -2.932 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.723 5.104 -3.251 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.457 3.363 -2.966 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 1 3 83 84 CONECT 3 2 4 5 85 CONECT 4 3 86 87 88 CONECT 5 3 6 78 89 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 90 CONECT 9 8 10 91 92 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 14 CONECT 13 12 93 94 95 CONECT 14 12 15 18 96 CONECT 15 14 16 17 97 CONECT 16 15 98 99 100 CONECT 17 15 101 102 103 CONECT 18 14 19 20 CONECT 19 18 CONECT 20 18 21 104 CONECT 21 20 22 31 105 CONECT 22 21 23 106 107 CONECT 23 22 24 30 CONECT 24 23 25 108 CONECT 25 24 26 109 CONECT 26 25 27 29 CONECT 27 26 28 CONECT 28 27 110 111 112 CONECT 29 26 30 113 CONECT 30 29 23 114 CONECT 31 21 32 33 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 35 36 115 CONECT 35 34 116 117 118 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 39 43 CONECT 39 38 40 119 120 CONECT 40 39 41 121 122 CONECT 41 40 42 123 124 CONECT 42 41 43 125 126 CONECT 43 42 44 38 127 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 48 CONECT 47 46 128 129 130 CONECT 48 46 49 52 131 CONECT 49 48 50 51 132 CONECT 50 49 133 134 135 CONECT 51 49 136 137 138 CONECT 52 48 53 54 CONECT 53 52 CONECT 54 52 55 139 CONECT 55 54 56 59 140 CONECT 56 55 57 58 141 CONECT 57 56 142 143 144 CONECT 58 56 145 146 147 CONECT 59 55 60 61 CONECT 60 59 CONECT 61 59 62 63 CONECT 62 61 148 149 150 CONECT 63 61 64 68 151 CONECT 64 63 65 152 153 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 154 CONECT 68 63 69 70 CONECT 69 68 CONECT 70 68 71 72 CONECT 71 70 155 156 157 CONECT 72 70 73 76 158 CONECT 73 72 74 75 159 CONECT 74 73 160 161 162 CONECT 75 73 163 164 165 CONECT 76 72 77 78 CONECT 77 76 CONECT 78 76 79 5 CONECT 79 78 166 167 168 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 2 CONECT 84 2 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 4 CONECT 89 5 CONECT 90 8 CONECT 91 9 CONECT 92 9 CONECT 93 13 CONECT 94 13 CONECT 95 13 CONECT 96 14 CONECT 97 15 CONECT 98 16 CONECT 99 16 CONECT 100 16 CONECT 101 17 CONECT 102 17 CONECT 103 17 CONECT 104 20 CONECT 105 21 CONECT 106 22 CONECT 107 22 CONECT 108 24 CONECT 109 25 CONECT 110 28 CONECT 111 28 CONECT 112 28 CONECT 113 29 CONECT 114 30 CONECT 115 34 CONECT 116 35 CONECT 117 35 CONECT 118 35 CONECT 119 39 CONECT 120 39 CONECT 121 40 CONECT 122 40 CONECT 123 41 CONECT 124 41 CONECT 125 42 CONECT 126 42 CONECT 127 43 CONECT 128 47 CONECT 129 47 CONECT 130 47 CONECT 131 48 CONECT 132 49 CONECT 133 50 CONECT 134 50 CONECT 135 50 CONECT 136 51 CONECT 137 51 CONECT 138 51 CONECT 139 54 CONECT 140 55 CONECT 141 56 CONECT 142 57 CONECT 143 57 CONECT 144 57 CONECT 145 58 CONECT 146 58 CONECT 147 58 CONECT 148 62 CONECT 149 62 CONECT 150 62 CONECT 151 63 CONECT 152 64 CONECT 153 64 CONECT 154 67 CONECT 155 71 CONECT 156 71 CONECT 157 71 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 74 CONECT 162 74 CONECT 163 75 CONECT 164 75 CONECT 165 75 CONECT 166 79 CONECT 167 79 CONECT 168 79 MASTER 0 0 0 0 0 0 0 0 168 0 340 0 END SMILES for NP0017964 (KK-1)[H]OC(=O)C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0017964 (KK-1)InChI=1S/C56H89N9O14/c1-18-34(10)47-48(69)57-29-41(66)61(13)44(31(4)5)49(70)58-38(27-36-22-24-37(78-17)25-23-36)56(77)79-35(11)51(72)65-26-20-19-21-39(65)52(73)62(14)45(32(6)7)50(71)59-43(30(2)3)54(75)60(12)40(28-42(67)68)53(74)63(15)46(33(8)9)55(76)64(47)16/h22-25,30-35,38-40,43-47H,18-21,26-29H2,1-17H3,(H,57,69)(H,58,70)(H,59,71)(H,67,68)/t34-,35+,38+,39+,40+,43+,44+,45-,46+,47-/m1/s1 3D Structure for NP0017964 (KK-1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C56H89N9O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1112.3770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1111.65290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3R,6S,9S,12S,15R,21S,24S,27S,33aS)-15-[(2R)-butan-2-yl]-24-[(4-methoxyphenyl)methyl]-2,8,11,14,20,27-hexamethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-3,6,12,21-tetrakis(propan-2-yl)-dotriacontahydropyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3R,6S,9S,12S,15R,21S,24S,27S,33aS)-15-[(2R)-butan-2-yl]-3,6,12,21-tetraisopropyl-24-[(4-methoxyphenyl)methyl]-2,8,11,14,20,27-hexamethyl-1,4,7,10,13,16,19,22,25,28-decaoxo-hexadecahydro-3H-pyrido[1,2-d]1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclotriacontan-9-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(O)=O)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C2CCCCN2C(=O)C(C)OC(=O)C(CC2=CC=C(OC)C=C2)NC(=O)C(C(C)C)N(C)C(=O)CNC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H89N9O14/c1-18-34(10)47-48(69)57-29-41(66)61(13)44(31(4)5)49(70)58-38(27-36-22-24-37(78-17)25-23-36)56(77)79-35(11)51(72)65-26-20-19-21-39(65)52(73)62(14)45(32(6)7)50(71)59-43(30(2)3)54(75)60(12)40(28-42(67)68)53(74)63(15)46(33(8)9)55(76)64(47)16/h22-25,30-35,38-40,43-47H,18-21,26-29H2,1-17H3,(H,57,69)(H,58,70)(H,59,71)(H,67,68) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DIYFOMLSLDLOMV-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028479 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146183753 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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