Showing NP-Card for Cervinin 59-acetate (NP0005226)
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:31:57 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:24 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005226 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cervinin 59-acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cervinin 59-acetate belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Cervinin 59-acetate is found in Mycogone. It was first documented in 2004 (PMID: 15043434). Based on a literature review very few articles have been published on Cervinin 59-acetate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005226 (Cervinin 59-acetate)
Mrv1652307012118013D
191193 0 0 0 0 999 V2000
-17.5431 1.1362 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7340 -0.0123 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
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-15.6361 -0.4397 1.9145 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.7486 -1.5684 1.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.5717 -2.7860 1.4962 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.0509 -4.1069 1.1380 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.5635 -4.2639 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1490 -5.1767 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0793 -1.1309 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5482 -0.1387 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9105 -1.7091 -0.2661 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2974 -1.1717 -1.4929 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2570 -1.1356 -2.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2087 -2.1968 -1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6459 0.1042 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6916 0.4781 0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9565 0.9850 -2.0782 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8651 0.8440 -3.4966 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6837 1.6457 -3.9197 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2249 2.4254 -2.7242 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2494 2.1699 -1.6719 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5405 1.9251 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4037 2.9434 0.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0565 0.6867 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3178 0.5360 1.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9664 1.0703 2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2584 -1.0095 1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9329 0.9592 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4676 0.9899 -0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0006 1.3629 2.1368 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 1.7813 1.8739 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4177 2.6102 0.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0256 3.9585 0.5696 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5091 4.0739 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5105 4.9233 1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5383 0.8864 2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4148 0.3078 3.2312 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5811 0.7308 1.1255 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 0.0207 1.2098 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3198 0.4859 2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 -1.4006 1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8497 -0.2157 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 -0.9206 -0.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2866 0.2147 -0.7707 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3353 1.1703 -0.3792 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3539 2.1026 -1.6456 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8134 1.1807 -2.7461 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8352 -0.1984 -2.1085 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2254 -0.6247 -1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 -1.4501 -0.9231 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 -0.0743 -2.5827 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6630 -0.4970 -2.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5994 -0.7437 -3.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1381 0.7149 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9985 1.8413 -1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6919 0.4947 -0.1188 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2512 1.4607 0.7972 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0642 2.4133 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7970 1.0422 2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1647 2.2831 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7217 3.2988 -0.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4625 1.8818 -0.2990 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0002 0.5518 0.1050 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5834 0.1055 -1.2675 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6306 1.3593 -2.1182 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5969 2.4369 -0.9863 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8076 2.2457 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7258 2.5911 1.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9347 1.6926 -0.7087 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1833 1.4299 0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2697 -0.0065 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1967 -0.5414 0.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3927 -0.8398 0.2980 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2478 -2.2714 0.6813 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2363 -2.4861 1.7745 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5721 -2.2392 1.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
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19.0660 -2.0882 1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4142 -2.6855 3.3877 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.4040 -4.5008 -0.5391 C 0 0 1 0 0 0 0 0 0 0 0 0
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14.3558 1.2676 -2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1289 3.4152 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1127 1.5925 2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5986 1.9197 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5738 0.7707 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.0121 -1.6661 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5044 -2.5934 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0871 -2.8957 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2222 -4.4246 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4950 -4.4474 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
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-16.1682 -5.3782 2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9369 -6.0534 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1339 -4.6887 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4269 -2.4937 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8694 -1.7441 -3.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2145 -1.5893 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4196 -0.1049 -3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9772 -2.1776 -2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.6637 -3.2324 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0809 2.1699 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5508 -1.2040 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5229 2.0541 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4551 4.7309 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6878 0.0515 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5107 0.0286 3.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2288 1.5699 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 -2.0912 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7283 -1.6258 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0943 1.7954 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 2.3598 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7034 2.9724 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 1.2513 -3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1168 1.8052 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.8759 0.9716 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.7466 0.6082 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.4412 1.4504 -2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.9971 1.4178 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1435 1.9855 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.2403 -2.4751 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0005 -1.6938 2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
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19.1416 -2.4683 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2222 -1.0083 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
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16.2496 -4.8133 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5184 -6.2516 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6865 -5.5340 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0015 -6.0800 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6130 -4.9752 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3333 -4.4963 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2406 1.7802 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3759 0.9309 -2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6690 0.3975 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0492 2.0068 -2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0715 3.9759 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4584 3.6193 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5982 3.8622 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
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22 18 1 0 0 0 0
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67 63 1 0 0 0 0
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6 93 1 0 0 0 0
6 94 1 0 0 0 0
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21113 1 0 0 0 0
21114 1 0 0 0 0
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M END
3D MOL for NP0005226 (Cervinin 59-acetate)
RDKit 3D
191193 0 0 0 0 0 0 0 0999 V2000
-17.5431 1.1362 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7340 -0.0123 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0574 -0.5546 0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.6361 -0.4397 1.9145 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.7486 -1.5684 1.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.5717 -2.7860 1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0509 -4.1069 1.1380 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.5635 -4.2639 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1490 -5.1767 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0793 -1.1309 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5482 -0.1387 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9105 -1.7091 -0.2661 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2974 -1.1717 -1.4929 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2570 -1.1356 -2.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2087 -2.1968 -1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6459 0.1042 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6916 0.4781 0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9565 0.9850 -2.0782 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8651 0.8440 -3.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6837 1.6457 -3.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2249 2.4254 -2.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2494 2.1699 -1.6719 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5405 1.9251 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4037 2.9434 0.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0565 0.6867 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3178 0.5360 1.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9664 1.0703 2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2584 -1.0095 1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9329 0.9592 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4676 0.9899 -0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0006 1.3629 2.1368 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 1.7813 1.8739 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4177 2.6102 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0256 3.9585 0.5696 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5091 4.0739 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5105 4.9233 1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5383 0.8864 2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4148 0.3078 3.2312 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5811 0.7308 1.1255 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 0.0207 1.2098 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3198 0.4859 2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 -1.4006 1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8497 -0.2157 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 -0.9206 -0.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2866 0.2147 -0.7707 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3353 1.1703 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3539 2.1026 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8134 1.1807 -2.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8352 -0.1984 -2.1085 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2254 -0.6247 -1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 -1.4501 -0.9231 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 -0.0743 -2.5827 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6630 -0.4970 -2.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5994 -0.7437 -3.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1381 0.7149 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9985 1.8413 -1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6919 0.4947 -0.1188 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2512 1.4607 0.7972 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0642 2.4133 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7970 1.0422 2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1647 2.2831 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7217 3.2988 -0.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4625 1.8818 -0.2990 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0002 0.5518 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5834 0.1055 -1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6306 1.3593 -2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5969 2.4369 -0.9863 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8076 2.2457 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7258 2.5911 1.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9347 1.6926 -0.7087 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1833 1.4299 0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2697 -0.0065 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1967 -0.5414 0.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3927 -0.8398 0.2980 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2478 -2.2714 0.6813 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2363 -2.4861 1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5721 -2.2392 1.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6800 -2.3416 2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0660 -2.0882 1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4142 -2.6855 3.3877 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5132 -3.0262 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4040 -4.5008 -0.5391 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2818 -5.2397 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9701 -4.9883 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3110 1.9300 -0.8386 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3558 1.2676 -2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1289 3.4152 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1127 1.5925 2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5986 1.9197 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5738 0.7707 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3749 0.0082 2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0121 -1.6661 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5044 -2.5934 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0871 -2.8957 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2222 -4.4246 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4950 -4.4474 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8919 -3.4347 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0413 -5.1751 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1682 -5.3782 2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9369 -6.0534 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1339 -4.6887 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4269 -2.4937 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8694 -1.7441 -3.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2145 -1.5893 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4196 -0.1049 -3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9772 -2.1776 -2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3473 -2.1095 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6637 -3.2324 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7676 1.3495 -3.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8520 -0.1877 -3.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8748 1.0469 -4.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9752 2.4238 -4.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0499 3.5070 -2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2361 1.9640 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9368 3.0021 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1970 -0.1447 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4354 0.7288 3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9908 0.6223 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0809 2.1699 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2876 -1.3247 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5508 -1.2040 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9015 -1.3979 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4445 1.3034 3.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5363 2.5771 2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5229 2.0541 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 2.8482 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6878 4.4521 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9609 3.6032 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7355 5.1844 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9679 3.7734 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4551 4.7309 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1885 4.9663 2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5496 5.9404 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7961 1.1636 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6878 0.0515 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5107 0.0286 3.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2288 1.5699 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 -2.0912 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8349 -1.4015 2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7283 -1.6258 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 0.7252 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0943 1.7954 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 2.3598 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7034 2.9724 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 1.2513 -3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 1.4684 -2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2420 -0.8972 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1850 0.5599 -3.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6303 -1.3285 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6082 0.1842 -3.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6327 -0.8831 -2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2973 -1.5893 -3.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7172 -0.5198 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1300 2.7680 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0187 3.2147 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1168 1.8052 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4888 1.7750 2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8759 0.9716 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2628 0.1025 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1713 -0.1669 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7466 0.6082 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8481 -0.5830 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5258 -0.3925 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4412 1.4504 -2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6486 1.4961 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4936 3.4201 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9971 1.4178 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1435 1.9855 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3069 -0.5157 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2403 -2.4751 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0005 -1.6938 2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1603 -3.4539 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1416 -2.4683 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2222 -1.0083 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7959 -2.6725 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7247 -2.6724 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4806 -2.7310 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7011 -4.8542 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2496 -4.8133 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5184 -6.2516 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6865 -5.5340 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0015 -6.0800 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6130 -4.9752 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3333 -4.4963 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2406 1.7802 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3759 0.9309 -2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6690 0.3975 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0492 2.0068 -2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0715 3.9759 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4584 3.6193 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5982 3.8622 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
5 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
13 16 1 1
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
26 29 1 6
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
32 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
40 42 1 0
40 43 1 6
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
58 61 1 6
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
78 80 2 0
75 81 1 0
81 82 1 0
82 83 1 0
82 84 1 0
71 85 1 0
85 86 1 0
85 87 1 0
22 18 1 0
49 45 1 0
67 63 1 0
1 88 1 0
1 89 1 0
1 90 1 0
4 91 1 0
5 92 1 1
6 93 1 0
6 94 1 0
7 95 1 1
8 96 1 0
8 97 1 0
8 98 1 0
9 99 1 0
9100 1 0
9101 1 0
12102 1 0
14103 1 0
14104 1 0
14105 1 0
15106 1 0
15107 1 0
15108 1 0
19109 1 0
19110 1 0
20111 1 0
20112 1 0
21113 1 0
21114 1 0
22115 1 1
25116 1 0
27117 1 0
27118 1 0
27119 1 0
28120 1 0
28121 1 0
28122 1 0
31123 1 0
32124 1 1
33125 1 0
33126 1 0
34127 1 6
35128 1 0
35129 1 0
35130 1 0
36131 1 0
36132 1 0
36133 1 0
39134 1 0
41135 1 0
41136 1 0
41137 1 0
42138 1 0
42139 1 0
42140 1 0
46141 1 0
46142 1 0
47143 1 0
47144 1 0
48145 1 0
48146 1 0
49147 1 6
52148 1 0
53149 1 1
54150 1 0
54151 1 0
54152 1 0
57153 1 0
59154 1 0
59155 1 0
59156 1 0
60157 1 0
60158 1 0
60159 1 0
64160 1 0
64161 1 0
65162 1 0
65163 1 0
66164 1 0
66165 1 0
67166 1 6
70167 1 0
71168 1 1
74169 1 0
75170 1 1
76171 1 0
76172 1 0
79173 1 0
79174 1 0
79175 1 0
81176 1 0
81177 1 0
82178 1 6
83179 1 0
83180 1 0
83181 1 0
84182 1 0
84183 1 0
84184 1 0
85185 1 1
86186 1 0
86187 1 0
86188 1 0
87189 1 0
87190 1 0
87191 1 0
M END
3D SDF for NP0005226 (Cervinin 59-acetate)
Mrv1652307012118013D
191193 0 0 0 0 999 V2000
-17.5431 1.1362 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7340 -0.0123 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0574 -0.5546 0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.6361 -0.4397 1.9145 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.7486 -1.5684 1.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.5717 -2.7860 1.4962 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.0509 -4.1069 1.1380 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.5635 -4.2639 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1490 -5.1767 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0793 -1.1309 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5482 -0.1387 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9105 -1.7091 -0.2661 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2974 -1.1717 -1.4929 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2570 -1.1356 -2.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2087 -2.1968 -1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6459 0.1042 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6916 0.4781 0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9565 0.9850 -2.0782 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8651 0.8440 -3.4966 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6837 1.6457 -3.9197 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2249 2.4254 -2.7242 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2494 2.1699 -1.6719 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5405 1.9251 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4037 2.9434 0.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0565 0.6867 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3178 0.5360 1.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9664 1.0703 2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2584 -1.0095 1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9329 0.9592 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4676 0.9899 -0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0006 1.3629 2.1368 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 1.7813 1.8739 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4177 2.6102 0.6876 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0256 3.9585 0.5696 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5091 4.0739 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5105 4.9233 1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5383 0.8864 2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4148 0.3078 3.2312 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5811 0.7308 1.1255 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3454 0.0207 1.2098 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3198 0.4859 2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 -1.4006 1.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8497 -0.2157 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 -0.9206 -0.8858 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2866 0.2147 -0.7707 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3353 1.1703 -0.3792 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3539 2.1026 -1.6456 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8134 1.1807 -2.7461 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8352 -0.1984 -2.1085 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2254 -0.6247 -1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 -1.4501 -0.9231 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 -0.0743 -2.5827 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6630 -0.4970 -2.1612 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5994 -0.7437 -3.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1381 0.7149 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9985 1.8413 -1.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6919 0.4947 -0.1188 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2512 1.4607 0.7972 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0642 2.4133 1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7970 1.0422 2.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1647 2.2831 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7217 3.2988 -0.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4625 1.8818 -0.2990 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0002 0.5518 0.1050 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5834 0.1055 -1.2675 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6306 1.3593 -2.1182 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5969 2.4369 -0.9863 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8076 2.2457 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7258 2.5911 1.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9347 1.6926 -0.7087 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1833 1.4299 0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2697 -0.0065 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1967 -0.5414 0.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3927 -0.8398 0.2980 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2478 -2.2714 0.6813 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2363 -2.4861 1.7745 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5721 -2.2392 1.3686 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6800 -2.3416 2.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0660 -2.0882 1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4142 -2.6855 3.3877 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5132 -3.0262 -0.5840 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4040 -4.5008 -0.5391 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2818 -5.2397 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9701 -4.9883 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3110 1.9300 -0.8386 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3558 1.2676 -2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1289 3.4152 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1127 1.5925 2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5986 1.9197 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5738 0.7707 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3749 0.0082 2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0121 -1.6661 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5044 -2.5934 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0871 -2.8957 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2222 -4.4246 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4950 -4.4474 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8919 -3.4347 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0413 -5.1751 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1682 -5.3782 2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9369 -6.0534 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.1339 -4.6887 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4269 -2.4937 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8694 -1.7441 -3.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2145 -1.5893 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4196 -0.1049 -3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9772 -2.1776 -2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3473 -2.1095 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6637 -3.2324 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7676 1.3495 -3.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8520 -0.1877 -3.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8748 1.0469 -4.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9752 2.4238 -4.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0499 3.5070 -2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2361 1.9640 -2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9368 3.0021 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1970 -0.1447 -0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4354 0.7288 3.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9908 0.6223 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0809 2.1699 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2876 -1.3247 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5508 -1.2040 2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9015 -1.3979 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4445 1.3034 3.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5363 2.5771 2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5229 2.0541 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 2.8482 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6878 4.4521 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9609 3.6032 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7355 5.1844 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9679 3.7734 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4551 4.7309 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1885 4.9663 2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5496 5.9404 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7961 1.1636 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6878 0.0515 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5107 0.0286 3.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2288 1.5699 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9318 -2.0912 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8349 -1.4015 2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7283 -1.6258 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 0.7252 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0943 1.7954 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 2.3598 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7034 2.9724 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 1.2513 -3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 1.4684 -2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2420 -0.8972 -2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1850 0.5599 -3.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6303 -1.3285 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6082 0.1842 -3.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6327 -0.8831 -2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2973 -1.5893 -3.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7172 -0.5198 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1300 2.7680 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0187 3.2147 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1168 1.8052 1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4888 1.7750 2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8759 0.9716 2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2628 0.1025 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1713 -0.1669 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7466 0.6082 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8481 -0.5830 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5258 -0.3925 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4412 1.4504 -2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6486 1.4961 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4936 3.4201 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9971 1.4178 -1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1435 1.9855 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3069 -0.5157 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2403 -2.4751 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0005 -1.6938 2.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1603 -3.4539 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1416 -2.4683 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2222 -1.0083 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7959 -2.6725 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7247 -2.6724 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4806 -2.7310 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7011 -4.8542 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2496 -4.8133 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5184 -6.2516 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6865 -5.5340 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0015 -6.0800 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6130 -4.9752 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3333 -4.4963 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2406 1.7802 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3759 0.9309 -2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6690 0.3975 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0492 2.0068 -2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0715 3.9759 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4584 3.6193 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5982 3.8622 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
5 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
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 1 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 6 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 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
32 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
40 43 1 6 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
58 61 1 6 0 0 0
61 62 2 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 1 0 0 0 0
66 67 1 0 0 0 0
67 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 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 2 0 0 0 0
75 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
71 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
22 18 1 0 0 0 0
49 45 1 0 0 0 0
67 63 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
4 91 1 0 0 0 0
5 92 1 1 0 0 0
6 93 1 0 0 0 0
6 94 1 0 0 0 0
7 95 1 1 0 0 0
8 96 1 0 0 0 0
8 97 1 0 0 0 0
8 98 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
9101 1 0 0 0 0
12102 1 0 0 0 0
14103 1 0 0 0 0
14104 1 0 0 0 0
14105 1 0 0 0 0
15106 1 0 0 0 0
15107 1 0 0 0 0
15108 1 0 0 0 0
19109 1 0 0 0 0
19110 1 0 0 0 0
20111 1 0 0 0 0
20112 1 0 0 0 0
21113 1 0 0 0 0
21114 1 0 0 0 0
22115 1 1 0 0 0
25116 1 0 0 0 0
27117 1 0 0 0 0
27118 1 0 0 0 0
27119 1 0 0 0 0
28120 1 0 0 0 0
28121 1 0 0 0 0
28122 1 0 0 0 0
31123 1 0 0 0 0
32124 1 1 0 0 0
33125 1 0 0 0 0
33126 1 0 0 0 0
34127 1 6 0 0 0
35128 1 0 0 0 0
35129 1 0 0 0 0
35130 1 0 0 0 0
36131 1 0 0 0 0
36132 1 0 0 0 0
36133 1 0 0 0 0
39134 1 0 0 0 0
41135 1 0 0 0 0
41136 1 0 0 0 0
41137 1 0 0 0 0
42138 1 0 0 0 0
42139 1 0 0 0 0
42140 1 0 0 0 0
46141 1 0 0 0 0
46142 1 0 0 0 0
47143 1 0 0 0 0
47144 1 0 0 0 0
48145 1 0 0 0 0
48146 1 0 0 0 0
49147 1 6 0 0 0
52148 1 0 0 0 0
53149 1 1 0 0 0
54150 1 0 0 0 0
54151 1 0 0 0 0
54152 1 0 0 0 0
57153 1 0 0 0 0
59154 1 0 0 0 0
59155 1 0 0 0 0
59156 1 0 0 0 0
60157 1 0 0 0 0
60158 1 0 0 0 0
60159 1 0 0 0 0
64160 1 0 0 0 0
64161 1 0 0 0 0
65162 1 0 0 0 0
65163 1 0 0 0 0
66164 1 0 0 0 0
66165 1 0 0 0 0
67166 1 6 0 0 0
70167 1 0 0 0 0
71168 1 1 0 0 0
74169 1 0 0 0 0
75170 1 1 0 0 0
76171 1 0 0 0 0
76172 1 0 0 0 0
79173 1 0 0 0 0
79174 1 0 0 0 0
79175 1 0 0 0 0
81176 1 0 0 0 0
81177 1 0 0 0 0
82178 1 6 0 0 0
83179 1 0 0 0 0
83180 1 0 0 0 0
83181 1 0 0 0 0
84182 1 0 0 0 0
84183 1 0 0 0 0
84184 1 0 0 0 0
85185 1 1 0 0 0
86186 1 0 0 0 0
86187 1 0 0 0 0
86188 1 0 0 0 0
87189 1 0 0 0 0
87190 1 0 0 0 0
87191 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005226
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N(C(=O)C([H])([H])[H])[C@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])C([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])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H104N12O14/c1-33(2)29-40(32-87-39(11)75)64-53(82)46(36(7)8)66-51(80)44-24-21-27-72(44)55(84)59(14,15)67-47(76)37(9)62-50(79)43-23-20-26-71(43)56(85)60(16,17)69-49(78)42(31-35(5)6)65-54(83)58(12,13)70-52(81)45-25-22-28-73(45)57(86)61(18,19)68-48(77)41(30-34(3)4)63-38(10)74/h33-37,40-46H,20-32H2,1-19H3,(H,62,79)(H,63,74)(H,64,82)(H,65,83)(H,66,80)(H,67,76)(H,68,77)(H,69,78)(H,70,81)/t37-,40-,41-,42+,43-,44+,45+,46+/m0/s1
> <INCHI_KEY>
FNNLNLFVCDKLRI-UHFFFAOYSA-N
> <FORMULA>
C61H104N12O14
> <MOLECULAR_WEIGHT>
1229.573
> <EXACT_MASS>
1228.779496077
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
191
> <JCHEM_AVERAGE_POLARIZABILITY>
135.39119127413508
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-{[(2R)-1-{2-[(2S)-2-{[(2S)-1-{2-[(2R)-2-(2-{[(2R)-1-{2-[(2S)-2-acetamido-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-2-methylpropanamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}propanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-4-methylpentyl acetate
> <ALOGPS_LOGP>
3.16
> <JCHEM_LOGP>
0.6581631573333336
> <ALOGPS_LOGS>
-4.90
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.904208594760911
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.529722703613066
> <JCHEM_POLAR_SURFACE_AREA>
349.12999999999994
> <JCHEM_REFRACTIVITY>
321.43350000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.54e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-{[(2R)-1-{2-[(2S)-2-{[(2S)-1-{2-[(2R)-2-(2-{[(2R)-1-{2-[(2S)-2-acetamido-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-2-methylpropanamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}propanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-4-methylpentyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005226 (Cervinin 59-acetate)
RDKit 3D
191193 0 0 0 0 0 0 0 0999 V2000
-17.5431 1.1362 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7340 -0.0123 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.0574 -0.5546 0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.6361 -0.4397 1.9145 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.7486 -1.5684 1.4797 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.5717 -2.7860 1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0509 -4.1069 1.1380 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.5635 -4.2639 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1490 -5.1767 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0793 -1.1309 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5482 -0.1387 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9105 -1.7091 -0.2661 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2974 -1.1717 -1.4929 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.2570 -1.1356 -2.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2087 -2.1968 -1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6459 0.1042 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6916 0.4781 0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9565 0.9850 -2.0782 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8651 0.8440 -3.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6837 1.6457 -3.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2249 2.4254 -2.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2494 2.1699 -1.6719 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5405 1.9251 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4037 2.9434 0.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0565 0.6867 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3178 0.5360 1.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9664 1.0703 2.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2584 -1.0095 1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9329 0.9592 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4676 0.9899 -0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0006 1.3629 2.1368 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 1.7813 1.8739 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4177 2.6102 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0256 3.9585 0.5696 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5091 4.0739 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5105 4.9233 1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4148 0.3078 3.2312 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0005226 (Cervinin 59-acetate)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -17.543 1.136 1.681 0.00 0.00 C+0 HETATM 2 C UNK 0 -16.734 -0.012 1.172 0.00 0.00 C+0 HETATM 3 O UNK 0 -17.057 -0.555 0.097 0.00 0.00 O+0 HETATM 4 N UNK 0 -15.636 -0.440 1.915 0.00 0.00 N+0 HETATM 5 C UNK 0 -14.749 -1.568 1.480 0.00 0.00 C+0 HETATM 6 C UNK 0 -15.572 -2.786 1.496 0.00 0.00 C+0 HETATM 7 C UNK 0 -15.051 -4.107 1.138 0.00 0.00 C+0 HETATM 8 C UNK 0 -14.563 -4.264 -0.273 0.00 0.00 C+0 HETATM 9 C UNK 0 -16.149 -5.177 1.382 0.00 0.00 C+0 HETATM 10 C UNK 0 -14.079 -1.131 0.273 0.00 0.00 C+0 HETATM 11 O UNK 0 -14.548 -0.139 -0.377 0.00 0.00 O+0 HETATM 12 N UNK 0 -12.911 -1.709 -0.266 0.00 0.00 N+0 HETATM 13 C UNK 0 -12.297 -1.172 -1.493 0.00 0.00 C+0 HETATM 14 C UNK 0 -13.257 -1.136 -2.631 0.00 0.00 C+0 HETATM 15 C UNK 0 -11.209 -2.197 -1.830 0.00 0.00 C+0 HETATM 16 C UNK 0 -11.646 0.104 -1.178 0.00 0.00 C+0 HETATM 17 O UNK 0 -11.692 0.478 0.032 0.00 0.00 O+0 HETATM 18 N UNK 0 -10.957 0.985 -2.078 0.00 0.00 N+0 HETATM 19 C UNK 0 -10.865 0.844 -3.497 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.684 1.646 -3.920 0.00 0.00 C+0 HETATM 21 C UNK 0 -9.225 2.425 -2.724 0.00 0.00 C+0 HETATM 22 C UNK 0 -10.249 2.170 -1.672 0.00 0.00 C+0 HETATM 23 C UNK 0 -9.540 1.925 -0.358 0.00 0.00 C+0 HETATM 24 O UNK 0 -9.404 2.943 0.349 0.00 0.00 O+0 HETATM 25 N UNK 0 -9.056 0.687 0.048 0.00 0.00 N+0 HETATM 26 C UNK 0 -8.318 0.536 1.299 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.966 1.070 2.507 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.258 -1.010 1.488 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.933 0.959 1.110 0.00 0.00 C+0 HETATM 30 O UNK 0 -6.468 0.990 -0.086 0.00 0.00 O+0 HETATM 31 N UNK 0 -6.001 1.363 2.137 0.00 0.00 N+0 HETATM 32 C UNK 0 -4.708 1.781 1.874 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.418 2.610 0.688 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.026 3.958 0.570 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.509 4.074 0.559 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.511 4.923 1.639 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.538 0.886 2.140 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.415 0.308 3.231 0.00 0.00 O+0 HETATM 39 N UNK 0 -2.581 0.731 1.125 0.00 0.00 N+0 HETATM 40 C UNK 0 -1.345 0.021 1.210 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.320 0.486 2.136 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.752 -1.401 1.707 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.850 -0.216 -0.186 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.667 -0.921 -0.886 0.00 0.00 O+0 HETATM 45 N UNK 0 0.287 0.215 -0.771 0.00 0.00 N+0 HETATM 46 C UNK 0 1.335 1.170 -0.379 0.00 0.00 C+0 HETATM 47 C UNK 0 1.354 2.103 -1.646 0.00 0.00 C+0 HETATM 48 C UNK 0 0.813 1.181 -2.746 0.00 0.00 C+0 HETATM 49 C UNK 0 0.835 -0.198 -2.108 0.00 0.00 C+0 HETATM 50 C UNK 0 2.225 -0.625 -1.826 0.00 0.00 C+0 HETATM 51 O UNK 0 2.475 -1.450 -0.923 0.00 0.00 O+0 HETATM 52 N UNK 0 3.323 -0.074 -2.583 0.00 0.00 N+0 HETATM 53 C UNK 0 4.663 -0.497 -2.161 0.00 0.00 C+0 HETATM 54 C UNK 0 5.599 -0.744 -3.292 0.00 0.00 C+0 HETATM 55 C UNK 0 5.138 0.715 -1.365 0.00 0.00 C+0 HETATM 56 O UNK 0 4.999 1.841 -1.893 0.00 0.00 O+0 HETATM 57 N UNK 0 5.692 0.495 -0.119 0.00 0.00 N+0 HETATM 58 C UNK 0 6.251 1.461 0.797 0.00 0.00 C+0 HETATM 59 C UNK 0 5.064 2.413 1.113 0.00 0.00 C+0 HETATM 60 C UNK 0 6.797 1.042 2.073 0.00 0.00 C+0 HETATM 61 C UNK 0 7.165 2.283 -0.086 0.00 0.00 C+0 HETATM 62 O UNK 0 6.722 3.299 -0.629 0.00 0.00 O+0 HETATM 63 N UNK 0 8.463 1.882 -0.299 0.00 0.00 N+0 HETATM 64 C UNK 0 9.000 0.552 0.105 0.00 0.00 C+0 HETATM 65 C UNK 0 9.583 0.106 -1.268 0.00 0.00 C+0 HETATM 66 C UNK 0 9.631 1.359 -2.118 0.00 0.00 C+0 HETATM 67 C UNK 0 9.597 2.437 -0.986 0.00 0.00 C+0 HETATM 68 C UNK 0 10.808 2.246 -0.124 0.00 0.00 C+0 HETATM 69 O UNK 0 10.726 2.591 1.074 0.00 0.00 O+0 HETATM 70 N UNK 0 11.935 1.693 -0.709 0.00 0.00 N+0 HETATM 71 C UNK 0 13.183 1.430 0.006 0.00 0.00 C+0 HETATM 72 C UNK 0 13.270 -0.007 0.370 0.00 0.00 C+0 HETATM 73 O UNK 0 12.197 -0.541 0.791 0.00 0.00 O+0 HETATM 74 N UNK 0 14.393 -0.840 0.298 0.00 0.00 N+0 HETATM 75 C UNK 0 14.248 -2.271 0.681 0.00 0.00 C+0 HETATM 76 C UNK 0 15.236 -2.486 1.775 0.00 0.00 C+0 HETATM 77 O UNK 0 16.572 -2.239 1.369 0.00 0.00 O+0 HETATM 78 C UNK 0 17.680 -2.342 2.167 0.00 0.00 C+0 HETATM 79 C UNK 0 19.066 -2.088 1.729 0.00 0.00 C+0 HETATM 80 O UNK 0 17.414 -2.686 3.388 0.00 0.00 O+0 HETATM 81 C UNK 0 14.513 -3.026 -0.584 0.00 0.00 C+0 HETATM 82 C UNK 0 14.404 -4.501 -0.539 0.00 0.00 C+0 HETATM 83 C UNK 0 15.282 -5.240 0.398 0.00 0.00 C+0 HETATM 84 C UNK 0 12.970 -4.988 -0.403 0.00 0.00 C+0 HETATM 85 C UNK 0 14.311 1.930 -0.839 0.00 0.00 C+0 HETATM 86 C UNK 0 14.356 1.268 -2.189 0.00 0.00 C+0 HETATM 87 C UNK 0 14.129 3.415 -1.020 0.00 0.00 C+0 HETATM 88 H UNK 0 -17.113 1.593 2.589 0.00 0.00 H+0 HETATM 89 H UNK 0 -17.599 1.920 0.874 0.00 0.00 H+0 HETATM 90 H UNK 0 -18.574 0.771 1.826 0.00 0.00 H+0 HETATM 91 H UNK 0 -15.375 0.008 2.800 0.00 0.00 H+0 HETATM 92 H UNK 0 -14.012 -1.666 2.350 0.00 0.00 H+0 HETATM 93 H UNK 0 -16.504 -2.593 0.852 0.00 0.00 H+0 HETATM 94 H UNK 0 -16.087 -2.896 2.524 0.00 0.00 H+0 HETATM 95 H UNK 0 -14.222 -4.425 1.825 0.00 0.00 H+0 HETATM 96 H UNK 0 -13.495 -4.447 -0.368 0.00 0.00 H+0 HETATM 97 H UNK 0 -14.892 -3.435 -0.945 0.00 0.00 H+0 HETATM 98 H UNK 0 -15.041 -5.175 -0.757 0.00 0.00 H+0 HETATM 99 H UNK 0 -16.168 -5.378 2.465 0.00 0.00 H+0 HETATM 100 H UNK 0 -15.937 -6.053 0.774 0.00 0.00 H+0 HETATM 101 H UNK 0 -17.134 -4.689 1.101 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.427 -2.494 0.186 0.00 0.00 H+0 HETATM 103 H UNK 0 -12.869 -1.744 -3.461 0.00 0.00 H+0 HETATM 104 H UNK 0 -14.214 -1.589 -2.302 0.00 0.00 H+0 HETATM 105 H UNK 0 -13.420 -0.105 -3.032 0.00 0.00 H+0 HETATM 106 H UNK 0 -10.977 -2.178 -2.902 0.00 0.00 H+0 HETATM 107 H UNK 0 -10.347 -2.110 -1.165 0.00 0.00 H+0 HETATM 108 H UNK 0 -11.664 -3.232 -1.679 0.00 0.00 H+0 HETATM 109 H UNK 0 -11.768 1.349 -3.960 0.00 0.00 H+0 HETATM 110 H UNK 0 -10.852 -0.188 -3.890 0.00 0.00 H+0 HETATM 111 H UNK 0 -8.875 1.047 -4.409 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.975 2.424 -4.695 0.00 0.00 H+0 HETATM 113 H UNK 0 -9.050 3.507 -2.917 0.00 0.00 H+0 HETATM 114 H UNK 0 -8.236 1.964 -2.412 0.00 0.00 H+0 HETATM 115 H UNK 0 -10.937 3.002 -1.575 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.197 -0.145 -0.545 0.00 0.00 H+0 HETATM 117 H UNK 0 -8.435 0.729 3.432 0.00 0.00 H+0 HETATM 118 H UNK 0 -9.991 0.622 2.614 0.00 0.00 H+0 HETATM 119 H UNK 0 -9.081 2.170 2.569 0.00 0.00 H+0 HETATM 120 H UNK 0 -9.288 -1.325 1.683 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.551 -1.204 2.286 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.902 -1.398 0.517 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.444 1.303 3.112 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.536 2.577 2.776 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.523 2.054 -0.266 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.272 2.848 0.678 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.688 4.452 -0.414 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.961 3.603 -0.347 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.736 5.184 0.471 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.968 3.773 1.509 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.455 4.731 1.897 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.189 4.966 2.524 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.550 5.940 1.204 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.796 1.164 0.160 0.00 0.00 H+0 HETATM 135 H UNK 0 0.688 0.052 1.902 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.511 0.029 3.186 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.229 1.570 2.313 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.932 -2.091 1.377 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.835 -1.401 2.796 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.728 -1.626 1.252 0.00 0.00 H+0 HETATM 141 H UNK 0 2.325 0.725 -0.267 0.00 0.00 H+0 HETATM 142 H UNK 0 1.094 1.795 0.464 0.00 0.00 H+0 HETATM 143 H UNK 0 2.380 2.360 -1.890 0.00 0.00 H+0 HETATM 144 H UNK 0 0.703 2.972 -1.466 0.00 0.00 H+0 HETATM 145 H UNK 0 1.334 1.251 -3.685 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.272 1.468 -2.865 0.00 0.00 H+0 HETATM 147 H UNK 0 0.242 -0.897 -2.616 0.00 0.00 H+0 HETATM 148 H UNK 0 3.185 0.560 -3.345 0.00 0.00 H+0 HETATM 149 H UNK 0 4.630 -1.329 -1.441 0.00 0.00 H+0 HETATM 150 H UNK 0 5.608 0.184 -3.926 0.00 0.00 H+0 HETATM 151 H UNK 0 6.633 -0.883 -2.860 0.00 0.00 H+0 HETATM 152 H UNK 0 5.297 -1.589 -3.920 0.00 0.00 H+0 HETATM 153 H UNK 0 5.717 -0.520 0.236 0.00 0.00 H+0 HETATM 154 H UNK 0 5.130 2.768 2.149 0.00 0.00 H+0 HETATM 155 H UNK 0 5.019 3.215 0.358 0.00 0.00 H+0 HETATM 156 H UNK 0 4.117 1.805 1.036 0.00 0.00 H+0 HETATM 157 H UNK 0 6.489 1.775 2.905 0.00 0.00 H+0 HETATM 158 H UNK 0 7.876 0.972 2.220 0.00 0.00 H+0 HETATM 159 H UNK 0 6.263 0.103 2.409 0.00 0.00 H+0 HETATM 160 H UNK 0 8.171 -0.167 0.280 0.00 0.00 H+0 HETATM 161 H UNK 0 9.747 0.608 0.845 0.00 0.00 H+0 HETATM 162 H UNK 0 8.848 -0.583 -1.773 0.00 0.00 H+0 HETATM 163 H UNK 0 10.526 -0.393 -1.178 0.00 0.00 H+0 HETATM 164 H UNK 0 10.441 1.450 -2.794 0.00 0.00 H+0 HETATM 165 H UNK 0 8.649 1.496 -2.649 0.00 0.00 H+0 HETATM 166 H UNK 0 9.494 3.420 -1.404 0.00 0.00 H+0 HETATM 167 H UNK 0 11.997 1.418 -1.727 0.00 0.00 H+0 HETATM 168 H UNK 0 13.143 1.986 0.953 0.00 0.00 H+0 HETATM 169 H UNK 0 15.307 -0.516 -0.007 0.00 0.00 H+0 HETATM 170 H UNK 0 13.240 -2.475 1.042 0.00 0.00 H+0 HETATM 171 H UNK 0 15.001 -1.694 2.552 0.00 0.00 H+0 HETATM 172 H UNK 0 15.160 -3.454 2.309 0.00 0.00 H+0 HETATM 173 H UNK 0 19.142 -2.468 0.683 0.00 0.00 H+0 HETATM 174 H UNK 0 19.222 -1.008 1.717 0.00 0.00 H+0 HETATM 175 H UNK 0 19.796 -2.672 2.314 0.00 0.00 H+0 HETATM 176 H UNK 0 13.725 -2.672 -1.317 0.00 0.00 H+0 HETATM 177 H UNK 0 15.481 -2.731 -1.060 0.00 0.00 H+0 HETATM 178 H UNK 0 14.701 -4.854 -1.586 0.00 0.00 H+0 HETATM 179 H UNK 0 16.250 -4.813 0.625 0.00 0.00 H+0 HETATM 180 H UNK 0 15.518 -6.252 -0.076 0.00 0.00 H+0 HETATM 181 H UNK 0 14.687 -5.534 1.296 0.00 0.00 H+0 HETATM 182 H UNK 0 13.002 -6.080 -0.686 0.00 0.00 H+0 HETATM 183 H UNK 0 12.613 -4.975 0.628 0.00 0.00 H+0 HETATM 184 H UNK 0 12.333 -4.496 -1.151 0.00 0.00 H+0 HETATM 185 H UNK 0 15.241 1.780 -0.261 0.00 0.00 H+0 HETATM 186 H UNK 0 15.376 0.931 -2.398 0.00 0.00 H+0 HETATM 187 H UNK 0 13.669 0.398 -2.272 0.00 0.00 H+0 HETATM 188 H UNK 0 14.049 2.007 -2.957 0.00 0.00 H+0 HETATM 189 H UNK 0 15.072 3.976 -1.105 0.00 0.00 H+0 HETATM 190 H UNK 0 13.458 3.619 -1.887 0.00 0.00 H+0 HETATM 191 H UNK 0 13.598 3.862 -0.134 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 91 CONECT 5 4 6 10 92 CONECT 6 5 7 93 94 CONECT 7 6 8 9 95 CONECT 8 7 96 97 98 CONECT 9 7 99 100 101 CONECT 10 5 11 12 CONECT 11 10 CONECT 12 10 13 102 CONECT 13 12 14 15 16 CONECT 14 13 103 104 105 CONECT 15 13 106 107 108 CONECT 16 13 17 18 CONECT 17 16 CONECT 18 16 19 22 CONECT 19 18 20 109 110 CONECT 20 19 21 111 112 CONECT 21 20 22 113 114 CONECT 22 21 23 18 115 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 116 CONECT 26 25 27 28 29 CONECT 27 26 117 118 119 CONECT 28 26 120 121 122 CONECT 29 26 30 31 CONECT 30 29 CONECT 31 29 32 123 CONECT 32 31 33 37 124 CONECT 33 32 34 125 126 CONECT 34 33 35 36 127 CONECT 35 34 128 129 130 CONECT 36 34 131 132 133 CONECT 37 32 38 39 CONECT 38 37 CONECT 39 37 40 134 CONECT 40 39 41 42 43 CONECT 41 40 135 136 137 CONECT 42 40 138 139 140 CONECT 43 40 44 45 CONECT 44 43 CONECT 45 43 46 49 CONECT 46 45 47 141 142 CONECT 47 46 48 143 144 CONECT 48 47 49 145 146 CONECT 49 48 50 45 147 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 148 CONECT 53 52 54 55 149 CONECT 54 53 150 151 152 CONECT 55 53 56 57 CONECT 56 55 CONECT 57 55 58 153 CONECT 58 57 59 60 61 CONECT 59 58 154 155 156 CONECT 60 58 157 158 159 CONECT 61 58 62 63 CONECT 62 61 CONECT 63 61 64 67 CONECT 64 63 65 160 161 CONECT 65 64 66 162 163 CONECT 66 65 67 164 165 CONECT 67 66 68 63 166 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 167 CONECT 71 70 72 85 168 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 169 CONECT 75 74 76 81 170 CONECT 76 75 77 171 172 CONECT 77 76 78 CONECT 78 77 79 80 CONECT 79 78 173 174 175 CONECT 80 78 CONECT 81 75 82 176 177 CONECT 82 81 83 84 178 CONECT 83 82 179 180 181 CONECT 84 82 182 183 184 CONECT 85 71 86 87 185 CONECT 86 85 186 187 188 CONECT 87 85 189 190 191 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 4 CONECT 92 5 CONECT 93 6 CONECT 94 6 CONECT 95 7 CONECT 96 8 CONECT 97 8 CONECT 98 8 CONECT 99 9 CONECT 100 9 CONECT 101 9 CONECT 102 12 CONECT 103 14 CONECT 104 14 CONECT 105 14 CONECT 106 15 CONECT 107 15 CONECT 108 15 CONECT 109 19 CONECT 110 19 CONECT 111 20 CONECT 112 20 CONECT 113 21 CONECT 114 21 CONECT 115 22 CONECT 116 25 CONECT 117 27 CONECT 118 27 CONECT 119 27 CONECT 120 28 CONECT 121 28 CONECT 122 28 CONECT 123 31 CONECT 124 32 CONECT 125 33 CONECT 126 33 CONECT 127 34 CONECT 128 35 CONECT 129 35 CONECT 130 35 CONECT 131 36 CONECT 132 36 CONECT 133 36 CONECT 134 39 CONECT 135 41 CONECT 136 41 CONECT 137 41 CONECT 138 42 CONECT 139 42 CONECT 140 42 CONECT 141 46 CONECT 142 46 CONECT 143 47 CONECT 144 47 CONECT 145 48 CONECT 146 48 CONECT 147 49 CONECT 148 52 CONECT 149 53 CONECT 150 54 CONECT 151 54 CONECT 152 54 CONECT 153 57 CONECT 154 59 CONECT 155 59 CONECT 156 59 CONECT 157 60 CONECT 158 60 CONECT 159 60 CONECT 160 64 CONECT 161 64 CONECT 162 65 CONECT 163 65 CONECT 164 66 CONECT 165 66 CONECT 166 67 CONECT 167 70 CONECT 168 71 CONECT 169 74 CONECT 170 75 CONECT 171 76 CONECT 172 76 CONECT 173 79 CONECT 174 79 CONECT 175 79 CONECT 176 81 CONECT 177 81 CONECT 178 82 CONECT 179 83 CONECT 180 83 CONECT 181 83 CONECT 182 84 CONECT 183 84 CONECT 184 84 CONECT 185 85 CONECT 186 86 CONECT 187 86 CONECT 188 86 CONECT 189 87 CONECT 190 87 CONECT 191 87 MASTER 0 0 0 0 0 0 0 0 191 0 386 0 END SMILES for NP0005226 (Cervinin 59-acetate)[H]N(C(=O)C([H])([H])[H])[C@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])C([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])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0005226 (Cervinin 59-acetate)InChI=1S/C61H104N12O14/c1-33(2)29-40(32-87-39(11)75)64-53(82)46(36(7)8)66-51(80)44-24-21-27-72(44)55(84)59(14,15)67-47(76)37(9)62-50(79)43-23-20-26-71(43)56(85)60(16,17)69-49(78)42(31-35(5)6)65-54(83)58(12,13)70-52(81)45-25-22-28-73(45)57(86)61(18,19)68-48(77)41(30-34(3)4)63-38(10)74/h33-37,40-46H,20-32H2,1-19H3,(H,62,79)(H,63,74)(H,64,82)(H,65,83)(H,66,80)(H,67,76)(H,68,77)(H,69,78)(H,70,81)/t37-,40-,41-,42+,43-,44+,45+,46+/m0/s1 3D Structure for NP0005226 (Cervinin 59-acetate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C61H104N12O14 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1229.5730 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1228.77950 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2R)-2-{[(2R)-1-{2-[(2S)-2-{[(2S)-1-{2-[(2R)-2-(2-{[(2R)-1-{2-[(2S)-2-acetamido-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-2-methylpropanamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}propanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-4-methylpentyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2R)-2-{[(2R)-1-{2-[(2S)-2-{[(2S)-1-{2-[(2R)-2-(2-{[(2R)-1-{2-[(2S)-2-acetamido-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-2-methylpropanamido)-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}propanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-4-methylpentyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(COC(C)=O)NC(=O)C(NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(C)=O)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H104N12O14/c1-33(2)29-40(32-87-39(11)75)64-53(82)46(36(7)8)66-51(80)44-24-21-27-72(44)55(84)59(14,15)67-47(76)37(9)62-50(79)43-23-20-26-71(43)56(85)60(16,17)69-49(78)42(31-35(5)6)65-54(83)58(12,13)70-52(81)45-25-22-28-73(45)57(86)61(18,19)68-48(77)41(30-34(3)4)63-38(10)74/h33-37,40-46H,20-32H2,1-19H3,(H,62,79)(H,63,74)(H,64,82)(H,65,83)(H,66,80)(H,67,76)(H,68,77)(H,69,78)(H,70,81) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FNNLNLFVCDKLRI-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA017834 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8436279 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10260799 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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