Showing NP-Card for Xantholysin C (NP0011788)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:22:12 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:55 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011788 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Xantholysin C | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Xantholysin C belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Xantholysin C is found in Pseudomonas. It was first documented in 2013 (PMID: 23690965). Based on a literature review very few articles have been published on Xantholysin C. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011788 (Xantholysin C)
Mrv1652307012121563D
275275 0 0 0 0 999 V2000
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M END
3D MOL for NP0011788 (Xantholysin C)
RDKit 3D
275275 0 0 0 0 0 0 0 0999 V2000
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4.4719 -3.7973 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6917 3.7244 7.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3254 2.3927 7.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8893 1.3115 6.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8383 -0.4486 7.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 2.3800 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7696 0.6408 -7.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
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127274 1 0
127275 1 0
M END
3D SDF for NP0011788 (Xantholysin C)
Mrv1652307012121563D
275275 0 0 0 0 999 V2000
-2.7994 6.5826 -5.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5400 6.7217 -6.0389 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3300 6.1501 -5.3190 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9165 6.2768 -6.1326 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0771 5.6310 -5.3534 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3359 5.7046 -6.2243 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4636 5.0221 -5.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1041 3.9402 -6.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6044 3.4109 -7.3632 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0696 1.9873 -7.2466 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4974 1.5195 -8.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4841 1.6518 -5.9378 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7922 0.3667 -5.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1988 -0.0012 -6.9195 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7048 -0.4527 -4.7452 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8870 -1.6831 -4.7809 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8438 -1.6477 -3.8064 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0420 -2.7453 -3.3875 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7628 -3.8376 -2.6745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1318 -2.2733 -2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5142 -2.8778 -5.3382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6688 -3.1739 -4.8558 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9127 -3.5905 -6.3387 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3446 -4.3443 -7.3583 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8039 -5.6649 -7.2807 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2959 -6.1246 -6.4475 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0637 -6.1504 -4.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2026 -6.3860 -4.4763 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4786 -3.3403 -8.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 -2.2564 -8.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7001 0.2687 -6.3069 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9825 1.2323 -5.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3562 2.1647 -6.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9884 1.1402 -4.0487 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4245 2.0041 -3.0837 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2784 2.1599 -1.8488 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6568 2.7054 -2.1613 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4366 2.8058 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6258 4.1157 -2.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 1.8426 -2.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8390 1.6746 -3.6686 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5166 1.8690 -1.4270 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8790 1.7442 -0.9804 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1981 2.9609 -0.1400 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0360 4.2533 -0.9257 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3693 5.3851 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3724 6.7421 -0.3965 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6819 5.1429 1.1847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2075 0.5367 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7360 -0.5640 -0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0251 0.4899 0.9814 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2530 -0.8208 1.5103 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2859 -0.9548 2.5829 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8678 -1.7036 3.6396 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0932 -2.7705 4.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9256 -2.9267 5.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3103 -4.0464 4.1312 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4222 -5.0136 3.6308 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0881 -4.5216 2.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9174 -6.4240 3.5645 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7547 -6.6087 2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7939 -4.6280 5.3477 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5117 -4.6919 5.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0034 -5.8785 5.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -3.6409 6.3933 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1747 -3.2771 7.7618 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4413 -2.2138 8.4925 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0856 -1.9084 9.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5560 -0.9795 10.7104 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 -2.4861 10.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7587 -4.1717 6.4943 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9062 -3.4998 6.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5669 -4.0315 7.9146 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4628 -2.2270 6.4497 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4666 -2.4420 5.3697 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6841 -3.2278 5.6485 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5216 -4.6699 6.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6695 -3.1736 4.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0589 -1.4420 7.5222 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0116 -0.0681 7.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7686 0.3679 8.8986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2243 1.0058 6.6941 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7301 0.9918 6.4555 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2339 1.9644 5.4544 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6910 1.8132 4.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1836 3.4184 5.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8355 2.2757 7.2435 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6619 3.0181 7.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3367 3.8904 7.9531 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7104 2.9457 5.9234 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0079 4.0017 4.8657 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9265 5.3897 5.4211 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2416 6.3421 4.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3192 7.7236 4.6026 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4445 5.9566 3.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6241 3.2609 6.3994 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8354 3.0050 5.6994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7541 3.8921 5.6462 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1116 1.7211 4.9931 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9666 0.4995 5.8269 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8871 0.3917 6.9971 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7644 1.4706 8.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3491 0.4124 6.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5469 1.6966 3.6864 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5035 1.0069 3.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2977 1.7170 2.3323 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1242 -0.3980 3.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2289 -0.6847 2.5297 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.3379 -2.2224 2.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0849 -1.4060 2.8325 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9992 -1.5840 1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7695 -2.5702 1.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9652 1.0183 -6.8226 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5948 2.2309 -7.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8535 0.0814 -7.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2989 5.6229 -5.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6320 6.4335 -4.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5386 7.3741 -5.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6675 6.2569 -7.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3331 7.7996 -6.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2447 6.5603 -4.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5579 5.0591 -5.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8575 5.6580 -7.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1647 7.2885 -6.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8636 4.5622 -5.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2202 6.1961 -4.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1010 5.5339 -7.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 6.8308 -6.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8394 5.3951 -4.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9230 3.5153 -5.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4480 3.3270 -8.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8144 3.9828 -7.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1153 1.3512 -7.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3675 2.2069 -9.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7210 2.4390 -5.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2505 1.6666 -5.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1719 -0.3007 -3.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2472 -1.3683 -5.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2264 -1.0915 -2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 -0.8130 -4.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5180 -3.2300 -4.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1878 -4.6900 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1604 -3.3869 -1.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6704 -4.1146 -3.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8378 -1.3926 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0455 -2.0268 -3.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4571 -3.0703 -1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7594 -2.9580 -6.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2831 -4.4992 -8.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6735 -6.4323 -7.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5214 -5.9992 -8.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 -7.2008 -6.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2637 -5.6061 -6.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2831 -7.1347 -3.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4561 -4.1614 -8.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5199 -1.4740 -9.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7336 -1.3848 -10.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2171 -2.9388 -9.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4174 -3.2851 -12.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2430 -4.0275 -10.9329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3370 -3.7062 -13.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 -2.1333 -13.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4198 0.4899 -8.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0818 -0.6284 -5.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5040 0.2768 -3.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4587 3.0507 -3.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8277 2.9232 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3712 1.2331 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1811 2.0610 -2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4702 1.7620 -0.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4479 3.2071 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9220 3.4066 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 4.1437 -3.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0975 4.7350 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6779 4.4817 -2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1765 2.0035 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5523 1.7679 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5850 3.0089 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2728 2.9818 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 4.2914 -1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 4.3107 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8608 7.4185 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8697 7.0477 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3650 1.3760 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6923 -1.3597 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 0.1022 2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3017 -1.1926 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6336 -3.9686 3.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1635 -4.9964 4.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0484 -4.0226 2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3561 -5.4181 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4719 -3.7973 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7910 -7.0512 3.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6504 -6.7289 4.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8657 -6.1873 3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0055 -6.1786 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5883 -7.7216 2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 -5.1061 5.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5040 -2.7498 5.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2581 -3.1318 7.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 -4.2303 8.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 -2.4094 8.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 -1.2648 7.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1125 -0.4778 11.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4811 -0.7788 10.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8847 -5.1897 6.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6184 -1.5654 6.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9103 -3.0863 4.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6677 -1.5210 4.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2918 -2.7853 6.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2517 -5.3101 5.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5416 -5.0843 5.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8441 -4.9392 7.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1364 -2.9397 3.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4676 -2.4235 4.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1770 -4.1414 4.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5892 -2.0201 8.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6752 0.7733 5.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9732 -0.0263 6.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2646 1.2130 7.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3479 1.7593 5.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8974 1.0465 4.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4484 1.4374 3.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3473 2.7748 3.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5794 3.5328 6.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8714 4.0485 5.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1782 3.8650 5.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5497 2.7141 7.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7776 1.9241 5.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 3.9305 4.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9721 3.8049 4.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1708 5.5762 5.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5491 5.5566 6.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9082 8.4377 3.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7902 8.0733 5.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6917 3.7244 7.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2593 1.7235 4.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1633 -0.3764 5.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9242 0.4436 6.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7480 -0.5889 7.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2645 1.1174 9.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 1.5971 8.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3254 2.3927 7.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4595 0.2588 5.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8893 1.3115 6.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8383 -0.4486 7.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0331 2.3800 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1365 -0.5136 4.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0014 -0.2184 3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5128 0.1556 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6211 -1.1953 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2347 0.4047 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8989 -2.6922 3.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8550 -2.6439 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4258 -2.4131 2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0543 -2.2323 3.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5683 1.3812 -5.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6272 2.0798 -8.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3931 2.5327 -8.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4513 3.1403 -6.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1494 -0.7361 -6.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3743 -0.2511 -8.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7696 0.6408 -7.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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5 6 1 0 0 0 0
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12 13 1 0 0 0 0
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13 15 1 0 0 0 0
15 16 1 0 0 0 0
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17 18 1 0 0 0 0
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51 52 2 0 0 0 0
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56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 2 0 0 0 0
54 60 1 0 0 0 0
60 61 2 0 0 0 0
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62 63 1 0 0 0 0
63 64 1 0 0 0 0
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101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
104106 2 0 0 0 0
101107 1 0 0 0 0
107108 1 0 0 0 0
108109 2 0 0 0 0
108110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
112114 1 0 0 0 0
110115 1 0 0 0 0
115116 1 0 0 0 0
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1129 1 0 0 0 0
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10145 1 1 0 0 0
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12147 1 0 0 0 0
12148 1 0 0 0 0
15149 1 0 0 0 0
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17151 1 0 0 0 0
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19154 1 0 0 0 0
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20157 1 0 0 0 0
20158 1 0 0 0 0
20159 1 0 0 0 0
23160 1 0 0 0 0
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41175 1 0 0 0 0
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49184 1 0 0 0 0
50185 1 0 0 0 0
50186 1 0 0 0 0
50187 1 0 0 0 0
53188 1 0 0 0 0
54189 1 6 0 0 0
55190 1 0 0 0 0
55191 1 0 0 0 0
56192 1 0 0 0 0
56193 1 0 0 0 0
58194 1 0 0 0 0
58195 1 0 0 0 0
62196 1 0 0 0 0
63197 1 6 0 0 0
64198 1 0 0 0 0
64199 1 0 0 0 0
68200 1 6 0 0 0
69201 1 1 0 0 0
70202 1 0 0 0 0
70203 1 0 0 0 0
70204 1 0 0 0 0
71205 1 0 0 0 0
71206 1 0 0 0 0
72207 1 0 0 0 0
72208 1 0 0 0 0
72209 1 0 0 0 0
73210 1 0 0 0 0
76211 1 6 0 0 0
77212 1 0 0 0 0
77213 1 0 0 0 0
78214 1 0 0 0 0
78215 1 0 0 0 0
80216 1 0 0 0 0
80217 1 0 0 0 0
82218 1 0 0 0 0
85219 1 6 0 0 0
86220 1 0 0 0 0
86221 1 0 0 0 0
87222 1 1 0 0 0
88223 1 0 0 0 0
88224 1 0 0 0 0
88225 1 0 0 0 0
89226 1 0 0 0 0
89227 1 0 0 0 0
89228 1 0 0 0 0
90229 1 0 0 0 0
93230 1 6 0 0 0
94231 1 0 0 0 0
94232 1 0 0 0 0
95233 1 6 0 0 0
96234 1 0 0 0 0
96235 1 0 0 0 0
96236 1 0 0 0 0
97237 1 0 0 0 0
97238 1 0 0 0 0
97239 1 0 0 0 0
98240 1 0 0 0 0
101241 1 6 0 0 0
102242 1 0 0 0 0
102243 1 0 0 0 0
103244 1 0 0 0 0
103245 1 0 0 0 0
105246 1 0 0 0 0
105247 1 0 0 0 0
107248 1 0 0 0 0
110249 1 6 0 0 0
111250 1 0 0 0 0
111251 1 0 0 0 0
112252 1 1 0 0 0
113253 1 0 0 0 0
113254 1 0 0 0 0
113255 1 0 0 0 0
114256 1 0 0 0 0
114257 1 0 0 0 0
114258 1 0 0 0 0
115259 1 0 0 0 0
118260 1 1 0 0 0
119261 1 1 0 0 0
120262 1 0 0 0 0
120263 1 0 0 0 0
120264 1 0 0 0 0
121265 1 0 0 0 0
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121267 1 0 0 0 0
122268 1 0 0 0 0
125269 1 1 0 0 0
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126271 1 0 0 0 0
126272 1 0 0 0 0
127273 1 0 0 0 0
127274 1 0 0 0 0
127275 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011788
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)OC1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([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])C([H])([H])C(=O)N([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])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C86H148N18O23/c1-18-20-21-22-23-24-25-26-52(105)42-68(110)91-58(37-44(3)4)78(118)96-57(31-36-69(111)112)73(113)92-55(29-34-66(89)108)76(116)102-70(49(13)14)84(124)99-62(41-48(11)12)81(121)94-54(28-33-65(88)107)75(115)101-63-43-127-86(126)72(51(17)19-2)104-77(117)56(30-35-67(90)109)95-79(119)59(38-45(5)6)98-82(122)60(39-46(7)8)97-74(114)53(27-32-64(87)106)93-80(120)61(40-47(9)10)100-85(125)71(50(15)16)103-83(63)123/h24-25,44-63,70-72,105H,18-23,26-43H2,1-17H3,(H2,87,106)(H2,88,107)(H2,89,108)(H2,90,109)(H,91,110)(H,92,113)(H,93,120)(H,94,121)(H,95,119)(H,96,118)(H,97,114)(H,98,122)(H,99,124)(H,100,125)(H,101,115)(H,102,116)(H,103,123)(H,104,117)(H,111,112)/b25-24-/t51-,52+,53-,54+,55+,56+,57+,58-,59-,60-,61-,62+,63+,70-,71-,72-/m1/s1
> <INCHI_KEY>
YBURQIMZBFFKPD-IZHYLOQSSA-N
> <FORMULA>
C86H148N18O23
> <MOLECULAR_WEIGHT>
1802.233
> <EXACT_MASS>
1801.096473098
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
275
> <JCHEM_AVERAGE_POLARIZABILITY>
190.62600363954147
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(3R,6S,9R,12R,15R,18R,21R,24S)-3-[(2R)-butan-2-yl]-6,15-bis(2-carbamoylethyl)-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-4-{2-[(3S,5Z)-3-hydroxydodec-5-enamido]-4-methylpentanamido}butanoic acid
> <JCHEM_LOGP>
-0.6240482796666691
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.312092376727533
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.961925809312261
> <JCHEM_POLAR_SURFACE_AREA>
663.5899999999999
> <JCHEM_REFRACTIVITY>
462.7234
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(3R,6S,9R,12R,15R,18R,21R,24S)-3-[(2R)-butan-2-yl]-6,15-bis(2-carbamoylethyl)-21-isopropyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-4-{2-[(3S,5Z)-3-hydroxydodec-5-enamido]-4-methylpentanamido}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011788 (Xantholysin C)
RDKit 3D
275275 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0011788 (Xantholysin C)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 -2.799 6.583 -5.225 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.540 6.722 -6.039 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.330 6.150 -5.319 0.00 0.00 C+0 HETATM 4 C UNK 0 0.917 6.277 -6.133 0.00 0.00 C+0 HETATM 5 C UNK 0 2.077 5.631 -5.353 0.00 0.00 C+0 HETATM 6 C UNK 0 3.336 5.705 -6.224 0.00 0.00 C+0 HETATM 7 C UNK 0 4.464 5.022 -5.603 0.00 0.00 C+0 HETATM 8 C UNK 0 5.104 3.940 -6.094 0.00 0.00 C+0 HETATM 9 C UNK 0 4.604 3.411 -7.363 0.00 0.00 C+0 HETATM 10 C UNK 0 4.070 1.987 -7.247 0.00 0.00 C+0 HETATM 11 O UNK 0 3.497 1.520 -8.351 0.00 0.00 O+0 HETATM 12 C UNK 0 3.484 1.652 -5.938 0.00 0.00 C+0 HETATM 13 C UNK 0 2.792 0.367 -5.841 0.00 0.00 C+0 HETATM 14 O UNK 0 2.199 -0.001 -6.920 0.00 0.00 O+0 HETATM 15 N UNK 0 2.705 -0.453 -4.745 0.00 0.00 N+0 HETATM 16 C UNK 0 1.887 -1.683 -4.781 0.00 0.00 C+0 HETATM 17 C UNK 0 0.844 -1.648 -3.806 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.042 -2.745 -3.388 0.00 0.00 C+0 HETATM 19 C UNK 0 0.763 -3.838 -2.675 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.132 -2.273 -2.432 0.00 0.00 C+0 HETATM 21 C UNK 0 2.514 -2.878 -5.338 0.00 0.00 C+0 HETATM 22 O UNK 0 3.669 -3.174 -4.856 0.00 0.00 O+0 HETATM 23 N UNK 0 1.913 -3.591 -6.339 0.00 0.00 N+0 HETATM 24 C UNK 0 1.345 -4.344 -7.358 0.00 0.00 C+0 HETATM 25 C UNK 0 0.804 -5.665 -7.281 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.296 -6.125 -6.447 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.064 -6.150 -4.999 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.064 -5.954 -4.266 0.00 0.00 O+0 HETATM 29 O UNK 0 1.203 -6.386 -4.476 0.00 0.00 O+0 HETATM 30 C UNK 0 0.479 -3.340 -8.113 0.00 0.00 C+0 HETATM 31 O UNK 0 1.153 -2.256 -8.345 0.00 0.00 O+0 HETATM 32 N UNK 0 -0.815 -3.377 -8.521 0.00 0.00 N+0 HETATM 33 C UNK 0 -1.383 -2.090 -9.091 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.321 -2.327 -10.185 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.635 -3.058 -11.326 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.536 -2.233 -11.872 0.00 0.00 C+0 HETATM 37 N UNK 0 0.411 -2.736 -12.780 0.00 0.00 N+0 HETATM 38 O UNK 0 -0.424 -1.020 -11.526 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.079 -1.511 -7.885 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.757 -2.307 -7.190 0.00 0.00 O+0 HETATM 41 N UNK 0 -1.994 -0.129 -7.502 0.00 0.00 N+0 HETATM 42 C UNK 0 -2.700 0.269 -6.307 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.982 1.232 -5.479 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.356 2.165 -6.027 0.00 0.00 O+0 HETATM 45 N UNK 0 -1.988 1.140 -4.049 0.00 0.00 N+0 HETATM 46 C UNK 0 -1.425 2.004 -3.084 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.278 2.160 -1.849 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.657 2.705 -2.161 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.437 2.806 -0.845 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.626 4.116 -2.699 0.00 0.00 C+0 HETATM 51 C UNK 0 0.016 1.843 -2.748 0.00 0.00 C+0 HETATM 52 O UNK 0 0.839 1.675 -3.669 0.00 0.00 O+0 HETATM 53 N UNK 0 0.517 1.869 -1.427 0.00 0.00 N+0 HETATM 54 C UNK 0 1.879 1.744 -0.980 0.00 0.00 C+0 HETATM 55 C UNK 0 2.198 2.961 -0.140 0.00 0.00 C+0 HETATM 56 C UNK 0 2.036 4.253 -0.926 0.00 0.00 C+0 HETATM 57 C UNK 0 2.369 5.385 -0.028 0.00 0.00 C+0 HETATM 58 N UNK 0 2.372 6.742 -0.397 0.00 0.00 N+0 HETATM 59 O UNK 0 2.682 5.143 1.185 0.00 0.00 O+0 HETATM 60 C UNK 0 2.208 0.537 -0.214 0.00 0.00 C+0 HETATM 61 O UNK 0 1.736 -0.564 -0.637 0.00 0.00 O+0 HETATM 62 N UNK 0 3.025 0.490 0.981 0.00 0.00 N+0 HETATM 63 C UNK 0 3.253 -0.821 1.510 0.00 0.00 C+0 HETATM 64 C UNK 0 4.286 -0.955 2.583 0.00 0.00 C+0 HETATM 65 O UNK 0 3.868 -1.704 3.640 0.00 0.00 O+0 HETATM 66 C UNK 0 4.093 -2.771 4.377 0.00 0.00 C+0 HETATM 67 O UNK 0 4.926 -2.927 5.343 0.00 0.00 O+0 HETATM 68 C UNK 0 3.310 -4.046 4.131 0.00 0.00 C+0 HETATM 69 C UNK 0 4.422 -5.014 3.631 0.00 0.00 C+0 HETATM 70 C UNK 0 5.088 -4.522 2.405 0.00 0.00 C+0 HETATM 71 C UNK 0 3.917 -6.424 3.564 0.00 0.00 C+0 HETATM 72 C UNK 0 2.755 -6.609 2.644 0.00 0.00 C+0 HETATM 73 N UNK 0 2.794 -4.628 5.348 0.00 0.00 N+0 HETATM 74 C UNK 0 1.512 -4.692 5.884 0.00 0.00 C+0 HETATM 75 O UNK 0 1.003 -5.878 5.961 0.00 0.00 O+0 HETATM 76 C UNK 0 0.596 -3.641 6.393 0.00 0.00 C+0 HETATM 77 C UNK 0 1.175 -3.277 7.762 0.00 0.00 C+0 HETATM 78 C UNK 0 0.441 -2.214 8.492 0.00 0.00 C+0 HETATM 79 C UNK 0 1.086 -1.908 9.802 0.00 0.00 C+0 HETATM 80 N UNK 0 0.556 -0.980 10.710 0.00 0.00 N+0 HETATM 81 O UNK 0 2.165 -2.486 10.163 0.00 0.00 O+0 HETATM 82 N UNK 0 -0.759 -4.172 6.494 0.00 0.00 N+0 HETATM 83 C UNK 0 -1.906 -3.500 6.948 0.00 0.00 C+0 HETATM 84 O UNK 0 -2.567 -4.032 7.915 0.00 0.00 O+0 HETATM 85 C UNK 0 -2.463 -2.227 6.450 0.00 0.00 C+0 HETATM 86 C UNK 0 -3.467 -2.442 5.370 0.00 0.00 C+0 HETATM 87 C UNK 0 -4.684 -3.228 5.649 0.00 0.00 C+0 HETATM 88 C UNK 0 -4.522 -4.670 6.010 0.00 0.00 C+0 HETATM 89 C UNK 0 -5.670 -3.174 4.476 0.00 0.00 C+0 HETATM 90 N UNK 0 -3.059 -1.442 7.522 0.00 0.00 N+0 HETATM 91 C UNK 0 -3.012 -0.068 7.730 0.00 0.00 C+0 HETATM 92 O UNK 0 -2.769 0.368 8.899 0.00 0.00 O+0 HETATM 93 C UNK 0 -3.224 1.006 6.694 0.00 0.00 C+0 HETATM 94 C UNK 0 -4.730 0.992 6.455 0.00 0.00 C+0 HETATM 95 C UNK 0 -5.234 1.964 5.454 0.00 0.00 C+0 HETATM 96 C UNK 0 -4.691 1.813 4.069 0.00 0.00 C+0 HETATM 97 C UNK 0 -5.184 3.418 5.921 0.00 0.00 C+0 HETATM 98 N UNK 0 -2.836 2.276 7.244 0.00 0.00 N+0 HETATM 99 C UNK 0 -1.662 3.018 7.053 0.00 0.00 C+0 HETATM 100 O UNK 0 -1.337 3.890 7.953 0.00 0.00 O+0 HETATM 101 C UNK 0 -0.710 2.946 5.923 0.00 0.00 C+0 HETATM 102 C UNK 0 -1.008 4.002 4.866 0.00 0.00 C+0 HETATM 103 C UNK 0 -0.927 5.390 5.421 0.00 0.00 C+0 HETATM 104 C UNK 0 -1.242 6.342 4.318 0.00 0.00 C+0 HETATM 105 N UNK 0 -1.319 7.724 4.603 0.00 0.00 N+0 HETATM 106 O UNK 0 -1.444 5.957 3.125 0.00 0.00 O+0 HETATM 107 N UNK 0 0.624 3.261 6.399 0.00 0.00 N+0 HETATM 108 C UNK 0 1.835 3.005 5.699 0.00 0.00 C+0 HETATM 109 O UNK 0 2.754 3.892 5.646 0.00 0.00 O+0 HETATM 110 C UNK 0 2.112 1.721 4.993 0.00 0.00 C+0 HETATM 111 C UNK 0 1.967 0.500 5.827 0.00 0.00 C+0 HETATM 112 C UNK 0 2.887 0.392 6.997 0.00 0.00 C+0 HETATM 113 C UNK 0 2.764 1.471 8.034 0.00 0.00 C+0 HETATM 114 C UNK 0 4.349 0.412 6.566 0.00 0.00 C+0 HETATM 115 N UNK 0 1.547 1.697 3.686 0.00 0.00 N+0 HETATM 116 C UNK 0 0.503 1.007 3.090 0.00 0.00 C+0 HETATM 117 O UNK 0 -0.298 1.717 2.332 0.00 0.00 O+0 HETATM 118 C UNK 0 0.124 -0.398 3.149 0.00 0.00 C+0 HETATM 119 C UNK 0 -1.229 -0.685 2.530 0.00 0.00 C+0 HETATM 120 C UNK 0 -1.383 -0.302 1.103 0.00 0.00 C+0 HETATM 121 C UNK 0 -1.338 -2.222 2.517 0.00 0.00 C+0 HETATM 122 N UNK 0 1.085 -1.406 2.833 0.00 0.00 N+0 HETATM 123 C UNK 0 1.999 -1.584 1.831 0.00 0.00 C+0 HETATM 124 O UNK 0 1.770 -2.570 1.016 0.00 0.00 O+0 HETATM 125 C UNK 0 -3.965 1.018 -6.823 0.00 0.00 C+0 HETATM 126 C UNK 0 -3.595 2.231 -7.632 0.00 0.00 C+0 HETATM 127 C UNK 0 -4.854 0.081 -7.607 0.00 0.00 C+0 HETATM 128 H UNK 0 -3.299 5.623 -5.566 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.632 6.434 -4.143 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.539 7.374 -5.448 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.668 6.257 -7.045 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.333 7.800 -6.180 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.245 6.560 -4.302 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.558 5.059 -5.209 0.00 0.00 H+0 HETATM 135 H UNK 0 0.858 5.658 -7.075 0.00 0.00 H+0 HETATM 136 H UNK 0 1.165 7.289 -6.448 0.00 0.00 H+0 HETATM 137 H UNK 0 1.864 4.562 -5.189 0.00 0.00 H+0 HETATM 138 H UNK 0 2.220 6.196 -4.430 0.00 0.00 H+0 HETATM 139 H UNK 0 3.101 5.534 -7.258 0.00 0.00 H+0 HETATM 140 H UNK 0 3.630 6.831 -6.172 0.00 0.00 H+0 HETATM 141 H UNK 0 4.839 5.395 -4.649 0.00 0.00 H+0 HETATM 142 H UNK 0 5.923 3.515 -5.577 0.00 0.00 H+0 HETATM 143 H UNK 0 5.448 3.327 -8.125 0.00 0.00 H+0 HETATM 144 H UNK 0 3.814 3.983 -7.847 0.00 0.00 H+0 HETATM 145 H UNK 0 5.115 1.351 -7.184 0.00 0.00 H+0 HETATM 146 H UNK 0 3.368 2.207 -9.048 0.00 0.00 H+0 HETATM 147 H UNK 0 2.721 2.439 -5.691 0.00 0.00 H+0 HETATM 148 H UNK 0 4.250 1.667 -5.101 0.00 0.00 H+0 HETATM 149 H UNK 0 3.172 -0.301 -3.821 0.00 0.00 H+0 HETATM 150 H UNK 0 1.247 -1.368 -5.803 0.00 0.00 H+0 HETATM 151 H UNK 0 1.226 -1.091 -2.886 0.00 0.00 H+0 HETATM 152 H UNK 0 0.078 -0.813 -4.170 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.518 -3.230 -4.253 0.00 0.00 H+0 HETATM 154 H UNK 0 0.188 -4.690 -2.367 0.00 0.00 H+0 HETATM 155 H UNK 0 1.160 -3.387 -1.702 0.00 0.00 H+0 HETATM 156 H UNK 0 1.670 -4.115 -3.215 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.838 -1.393 -1.869 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.046 -2.027 -3.051 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.457 -3.070 -1.746 0.00 0.00 H+0 HETATM 160 H UNK 0 0.759 -2.958 -6.123 0.00 0.00 H+0 HETATM 161 H UNK 0 2.283 -4.499 -8.100 0.00 0.00 H+0 HETATM 162 H UNK 0 1.674 -6.432 -7.084 0.00 0.00 H+0 HETATM 163 H UNK 0 0.521 -5.999 -8.364 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.524 -7.201 -6.746 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.264 -5.606 -6.687 0.00 0.00 H+0 HETATM 166 H UNK 0 1.283 -7.135 -3.795 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.456 -4.161 -8.495 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.520 -1.474 -9.344 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.734 -1.385 -10.608 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.217 -2.939 -9.889 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.417 -3.285 -12.098 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.243 -4.027 -10.933 0.00 0.00 H+0 HETATM 173 H UNK 0 0.337 -3.706 -13.121 0.00 0.00 H+0 HETATM 174 H UNK 0 1.182 -2.133 -13.114 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.420 0.490 -8.109 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.082 -0.628 -5.770 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.504 0.277 -3.672 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.459 3.051 -3.594 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.828 2.923 -1.148 0.00 0.00 H+0 HETATM 180 H UNK 0 -2.371 1.233 -1.282 0.00 0.00 H+0 HETATM 181 H UNK 0 -4.181 2.061 -2.873 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.470 1.762 -0.449 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.448 3.207 -1.036 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.922 3.407 -0.103 0.00 0.00 H+0 HETATM 185 H UNK 0 -3.155 4.144 -3.679 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.098 4.735 -1.920 0.00 0.00 H+0 HETATM 187 H UNK 0 -4.678 4.482 -2.707 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.177 2.003 -0.666 0.00 0.00 H+0 HETATM 189 H UNK 0 2.552 1.768 -1.909 0.00 0.00 H+0 HETATM 190 H UNK 0 1.585 3.009 0.771 0.00 0.00 H+0 HETATM 191 H UNK 0 3.273 2.982 0.191 0.00 0.00 H+0 HETATM 192 H UNK 0 2.785 4.291 -1.763 0.00 0.00 H+0 HETATM 193 H UNK 0 1.042 4.311 -1.372 0.00 0.00 H+0 HETATM 194 H UNK 0 1.861 7.418 0.212 0.00 0.00 H+0 HETATM 195 H UNK 0 2.870 7.048 -1.239 0.00 0.00 H+0 HETATM 196 H UNK 0 3.365 1.376 1.336 0.00 0.00 H+0 HETATM 197 H UNK 0 3.692 -1.360 0.578 0.00 0.00 H+0 HETATM 198 H UNK 0 4.449 0.102 2.976 0.00 0.00 H+0 HETATM 199 H UNK 0 5.302 -1.193 2.167 0.00 0.00 H+0 HETATM 200 H UNK 0 2.634 -3.969 3.299 0.00 0.00 H+0 HETATM 201 H UNK 0 5.163 -4.996 4.474 0.00 0.00 H+0 HETATM 202 H UNK 0 6.048 -4.023 2.664 0.00 0.00 H+0 HETATM 203 H UNK 0 5.356 -5.418 1.795 0.00 0.00 H+0 HETATM 204 H UNK 0 4.472 -3.797 1.827 0.00 0.00 H+0 HETATM 205 H UNK 0 4.791 -7.051 3.277 0.00 0.00 H+0 HETATM 206 H UNK 0 3.650 -6.729 4.611 0.00 0.00 H+0 HETATM 207 H UNK 0 1.866 -6.187 3.118 0.00 0.00 H+0 HETATM 208 H UNK 0 3.006 -6.179 1.652 0.00 0.00 H+0 HETATM 209 H UNK 0 2.588 -7.722 2.563 0.00 0.00 H+0 HETATM 210 H UNK 0 3.604 -5.106 5.911 0.00 0.00 H+0 HETATM 211 H UNK 0 0.504 -2.750 5.755 0.00 0.00 H+0 HETATM 212 H UNK 0 2.258 -3.132 7.713 0.00 0.00 H+0 HETATM 213 H UNK 0 1.026 -4.230 8.364 0.00 0.00 H+0 HETATM 214 H UNK 0 -0.634 -2.409 8.656 0.00 0.00 H+0 HETATM 215 H UNK 0 0.547 -1.265 7.882 0.00 0.00 H+0 HETATM 216 H UNK 0 1.113 -0.478 11.435 0.00 0.00 H+0 HETATM 217 H UNK 0 -0.481 -0.779 10.657 0.00 0.00 H+0 HETATM 218 H UNK 0 -0.885 -5.190 6.195 0.00 0.00 H+0 HETATM 219 H UNK 0 -1.618 -1.565 6.073 0.00 0.00 H+0 HETATM 220 H UNK 0 -2.910 -3.086 4.574 0.00 0.00 H+0 HETATM 221 H UNK 0 -3.668 -1.521 4.771 0.00 0.00 H+0 HETATM 222 H UNK 0 -5.292 -2.785 6.504 0.00 0.00 H+0 HETATM 223 H UNK 0 -5.252 -5.310 5.375 0.00 0.00 H+0 HETATM 224 H UNK 0 -3.542 -5.084 5.708 0.00 0.00 H+0 HETATM 225 H UNK 0 -4.844 -4.939 7.037 0.00 0.00 H+0 HETATM 226 H UNK 0 -5.136 -2.940 3.529 0.00 0.00 H+0 HETATM 227 H UNK 0 -6.468 -2.424 4.640 0.00 0.00 H+0 HETATM 228 H UNK 0 -6.177 -4.141 4.304 0.00 0.00 H+0 HETATM 229 H UNK 0 -3.589 -2.020 8.220 0.00 0.00 H+0 HETATM 230 H UNK 0 -2.675 0.773 5.752 0.00 0.00 H+0 HETATM 231 H UNK 0 -4.973 -0.026 6.101 0.00 0.00 H+0 HETATM 232 H UNK 0 -5.265 1.213 7.421 0.00 0.00 H+0 HETATM 233 H UNK 0 -6.348 1.759 5.377 0.00 0.00 H+0 HETATM 234 H UNK 0 -3.897 1.046 4.070 0.00 0.00 H+0 HETATM 235 H UNK 0 -5.448 1.437 3.329 0.00 0.00 H+0 HETATM 236 H UNK 0 -4.347 2.775 3.635 0.00 0.00 H+0 HETATM 237 H UNK 0 -5.579 3.533 6.945 0.00 0.00 H+0 HETATM 238 H UNK 0 -5.871 4.048 5.285 0.00 0.00 H+0 HETATM 239 H UNK 0 -4.178 3.865 5.764 0.00 0.00 H+0 HETATM 240 H UNK 0 -3.550 2.714 7.902 0.00 0.00 H+0 HETATM 241 H UNK 0 -0.778 1.924 5.506 0.00 0.00 H+0 HETATM 242 H UNK 0 -0.237 3.930 4.058 0.00 0.00 H+0 HETATM 243 H UNK 0 -1.972 3.805 4.360 0.00 0.00 H+0 HETATM 244 H UNK 0 0.171 5.576 5.628 0.00 0.00 H+0 HETATM 245 H UNK 0 -1.549 5.557 6.312 0.00 0.00 H+0 HETATM 246 H UNK 0 -0.908 8.438 3.962 0.00 0.00 H+0 HETATM 247 H UNK 0 -1.790 8.073 5.466 0.00 0.00 H+0 HETATM 248 H UNK 0 0.692 3.724 7.328 0.00 0.00 H+0 HETATM 249 H UNK 0 3.259 1.724 4.792 0.00 0.00 H+0 HETATM 250 H UNK 0 2.163 -0.376 5.182 0.00 0.00 H+0 HETATM 251 H UNK 0 0.924 0.444 6.251 0.00 0.00 H+0 HETATM 252 H UNK 0 2.748 -0.589 7.529 0.00 0.00 H+0 HETATM 253 H UNK 0 3.264 1.117 9.001 0.00 0.00 H+0 HETATM 254 H UNK 0 1.700 1.597 8.274 0.00 0.00 H+0 HETATM 255 H UNK 0 3.325 2.393 7.806 0.00 0.00 H+0 HETATM 256 H UNK 0 4.460 0.259 5.472 0.00 0.00 H+0 HETATM 257 H UNK 0 4.889 1.312 6.915 0.00 0.00 H+0 HETATM 258 H UNK 0 4.838 -0.449 7.048 0.00 0.00 H+0 HETATM 259 H UNK 0 2.033 2.380 3.008 0.00 0.00 H+0 HETATM 260 H UNK 0 -0.137 -0.514 4.276 0.00 0.00 H+0 HETATM 261 H UNK 0 -2.001 -0.218 3.124 0.00 0.00 H+0 HETATM 262 H UNK 0 -0.513 0.156 0.649 0.00 0.00 H+0 HETATM 263 H UNK 0 -1.621 -1.195 0.501 0.00 0.00 H+0 HETATM 264 H UNK 0 -2.235 0.405 0.929 0.00 0.00 H+0 HETATM 265 H UNK 0 -0.899 -2.692 3.381 0.00 0.00 H+0 HETATM 266 H UNK 0 -0.855 -2.644 1.616 0.00 0.00 H+0 HETATM 267 H UNK 0 -2.426 -2.413 2.360 0.00 0.00 H+0 HETATM 268 H UNK 0 1.054 -2.232 3.552 0.00 0.00 H+0 HETATM 269 H UNK 0 -4.568 1.381 -5.956 0.00 0.00 H+0 HETATM 270 H UNK 0 -2.627 2.080 -8.102 0.00 0.00 H+0 HETATM 271 H UNK 0 -4.393 2.533 -8.329 0.00 0.00 H+0 HETATM 272 H UNK 0 -3.451 3.140 -6.968 0.00 0.00 H+0 HETATM 273 H UNK 0 -5.149 -0.736 -6.952 0.00 0.00 H+0 HETATM 274 H UNK 0 -4.374 -0.251 -8.551 0.00 0.00 H+0 HETATM 275 H UNK 0 -5.770 0.641 -7.912 0.00 0.00 H+0 CONECT 1 2 128 129 130 CONECT 2 1 3 131 132 CONECT 3 2 4 133 134 CONECT 4 3 5 135 136 CONECT 5 4 6 137 138 CONECT 6 5 7 139 140 CONECT 7 6 8 141 CONECT 8 7 9 142 CONECT 9 8 10 143 144 CONECT 10 9 11 12 145 CONECT 11 10 146 CONECT 12 10 13 147 148 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 149 CONECT 16 15 17 21 150 CONECT 17 16 18 151 152 CONECT 18 17 19 20 153 CONECT 19 18 154 155 156 CONECT 20 18 157 158 159 CONECT 21 16 22 23 CONECT 22 21 CONECT 23 21 24 160 CONECT 24 23 25 30 161 CONECT 25 24 26 162 163 CONECT 26 25 27 164 165 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 166 CONECT 30 24 31 32 CONECT 31 30 CONECT 32 30 33 167 CONECT 33 32 34 39 168 CONECT 34 33 35 169 170 CONECT 35 34 36 171 172 CONECT 36 35 37 38 CONECT 37 36 173 174 CONECT 38 36 CONECT 39 33 40 41 CONECT 40 39 CONECT 41 39 42 175 CONECT 42 41 43 125 176 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 177 CONECT 46 45 47 51 178 CONECT 47 46 48 179 180 CONECT 48 47 49 50 181 CONECT 49 48 182 183 184 CONECT 50 48 185 186 187 CONECT 51 46 52 53 CONECT 52 51 CONECT 53 51 54 188 CONECT 54 53 55 60 189 CONECT 55 54 56 190 191 CONECT 56 55 57 192 193 CONECT 57 56 58 59 CONECT 58 57 194 195 CONECT 59 57 CONECT 60 54 61 62 CONECT 61 60 CONECT 62 60 63 196 CONECT 63 62 64 123 197 CONECT 64 63 65 198 199 CONECT 65 64 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 73 200 CONECT 69 68 70 71 201 CONECT 70 69 202 203 204 CONECT 71 69 72 205 206 CONECT 72 71 207 208 209 CONECT 73 68 74 210 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 82 211 CONECT 77 76 78 212 213 CONECT 78 77 79 214 215 CONECT 79 78 80 81 CONECT 80 79 216 217 CONECT 81 79 CONECT 82 76 83 218 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 90 219 CONECT 86 85 87 220 221 CONECT 87 86 88 89 222 CONECT 88 87 223 224 225 CONECT 89 87 226 227 228 CONECT 90 85 91 229 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 98 230 CONECT 94 93 95 231 232 CONECT 95 94 96 97 233 CONECT 96 95 234 235 236 CONECT 97 95 237 238 239 CONECT 98 93 99 240 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 102 107 241 CONECT 102 101 103 242 243 CONECT 103 102 104 244 245 CONECT 104 103 105 106 CONECT 105 104 246 247 CONECT 106 104 CONECT 107 101 108 248 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 111 115 249 CONECT 111 110 112 250 251 CONECT 112 111 113 114 252 CONECT 113 112 253 254 255 CONECT 114 112 256 257 258 CONECT 115 110 116 259 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 119 122 260 CONECT 119 118 120 121 261 CONECT 120 119 262 263 264 CONECT 121 119 265 266 267 CONECT 122 118 123 268 CONECT 123 122 124 63 CONECT 124 123 CONECT 125 42 126 127 269 CONECT 126 125 270 271 272 CONECT 127 125 273 274 275 CONECT 128 1 CONECT 129 1 CONECT 130 1 CONECT 131 2 CONECT 132 2 CONECT 133 3 CONECT 134 3 CONECT 135 4 CONECT 136 4 CONECT 137 5 CONECT 138 5 CONECT 139 6 CONECT 140 6 CONECT 141 7 CONECT 142 8 CONECT 143 9 CONECT 144 9 CONECT 145 10 CONECT 146 11 CONECT 147 12 CONECT 148 12 CONECT 149 15 CONECT 150 16 CONECT 151 17 CONECT 152 17 CONECT 153 18 CONECT 154 19 CONECT 155 19 CONECT 156 19 CONECT 157 20 CONECT 158 20 CONECT 159 20 CONECT 160 23 CONECT 161 24 CONECT 162 25 CONECT 163 25 CONECT 164 26 CONECT 165 26 CONECT 166 29 CONECT 167 32 CONECT 168 33 CONECT 169 34 CONECT 170 34 CONECT 171 35 CONECT 172 35 CONECT 173 37 CONECT 174 37 CONECT 175 41 CONECT 176 42 CONECT 177 45 CONECT 178 46 CONECT 179 47 CONECT 180 47 CONECT 181 48 CONECT 182 49 CONECT 183 49 CONECT 184 49 CONECT 185 50 CONECT 186 50 CONECT 187 50 CONECT 188 53 CONECT 189 54 CONECT 190 55 CONECT 191 55 CONECT 192 56 CONECT 193 56 CONECT 194 58 CONECT 195 58 CONECT 196 62 CONECT 197 63 CONECT 198 64 CONECT 199 64 CONECT 200 68 CONECT 201 69 CONECT 202 70 CONECT 203 70 CONECT 204 70 CONECT 205 71 CONECT 206 71 CONECT 207 72 CONECT 208 72 CONECT 209 72 CONECT 210 73 CONECT 211 76 CONECT 212 77 CONECT 213 77 CONECT 214 78 CONECT 215 78 CONECT 216 80 CONECT 217 80 CONECT 218 82 CONECT 219 85 CONECT 220 86 CONECT 221 86 CONECT 222 87 CONECT 223 88 CONECT 224 88 CONECT 225 88 CONECT 226 89 CONECT 227 89 CONECT 228 89 CONECT 229 90 CONECT 230 93 CONECT 231 94 CONECT 232 94 CONECT 233 95 CONECT 234 96 CONECT 235 96 CONECT 236 96 CONECT 237 97 CONECT 238 97 CONECT 239 97 CONECT 240 98 CONECT 241 101 CONECT 242 102 CONECT 243 102 CONECT 244 103 CONECT 245 103 CONECT 246 105 CONECT 247 105 CONECT 248 107 CONECT 249 110 CONECT 250 111 CONECT 251 111 CONECT 252 112 CONECT 253 113 CONECT 254 113 CONECT 255 113 CONECT 256 114 CONECT 257 114 CONECT 258 114 CONECT 259 115 CONECT 260 118 CONECT 261 119 CONECT 262 120 CONECT 263 120 CONECT 264 120 CONECT 265 121 CONECT 266 121 CONECT 267 121 CONECT 268 122 CONECT 269 125 CONECT 270 126 CONECT 271 126 CONECT 272 126 CONECT 273 127 CONECT 274 127 CONECT 275 127 MASTER 0 0 0 0 0 0 0 0 275 0 550 0 END SMILES for NP0011788 (Xantholysin C)[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)OC1([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([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])C([H])([H])C(=O)N([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])C([H])([H])C(=O)N([H])[H] INCHI for NP0011788 (Xantholysin C)InChI=1S/C86H148N18O23/c1-18-20-21-22-23-24-25-26-52(105)42-68(110)91-58(37-44(3)4)78(118)96-57(31-36-69(111)112)73(113)92-55(29-34-66(89)108)76(116)102-70(49(13)14)84(124)99-62(41-48(11)12)81(121)94-54(28-33-65(88)107)75(115)101-63-43-127-86(126)72(51(17)19-2)104-77(117)56(30-35-67(90)109)95-79(119)59(38-45(5)6)98-82(122)60(39-46(7)8)97-74(114)53(27-32-64(87)106)93-80(120)61(40-47(9)10)100-85(125)71(50(15)16)103-83(63)123/h24-25,44-63,70-72,105H,18-23,26-43H2,1-17H3,(H2,87,106)(H2,88,107)(H2,89,108)(H2,90,109)(H,91,110)(H,92,113)(H,93,120)(H,94,121)(H,95,119)(H,96,118)(H,97,114)(H,98,122)(H,99,124)(H,100,125)(H,101,115)(H,102,116)(H,103,123)(H,104,117)(H,111,112)/b25-24-/t51-,52+,53-,54+,55+,56+,57+,58-,59-,60-,61-,62+,63+,70-,71-,72-/m1/s1 3D Structure for NP0011788 (Xantholysin C) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C86H148N18O23 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1802.2330 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1801.09647 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(3R,6S,9R,12R,15R,18R,21R,24S)-3-[(2R)-butan-2-yl]-6,15-bis(2-carbamoylethyl)-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-4-{2-[(3S,5Z)-3-hydroxydodec-5-enamido]-4-methylpentanamido}butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(3R,6S,9R,12R,15R,18R,21R,24S)-3-[(2R)-butan-2-yl]-6,15-bis(2-carbamoylethyl)-21-isopropyl-9,12,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-24-yl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-4-{2-[(3S,5Z)-3-hydroxydodec-5-enamido]-4-methylpentanamido}butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC\C=C/CC(O)CC(=O)NC(CC(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC1COC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC1=O)C(C)C)C(C)CC | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C86H148N18O23/c1-18-20-21-22-23-24-25-26-52(105)42-68(110)91-58(37-44(3)4)78(118)96-57(31-36-69(111)112)73(113)92-55(29-34-66(89)108)76(116)102-70(49(13)14)84(124)99-62(41-48(11)12)81(121)94-54(28-33-65(88)107)75(115)101-63-43-127-86(126)72(51(17)19-2)104-77(117)56(30-35-67(90)109)95-79(119)59(38-45(5)6)98-82(122)60(39-46(7)8)97-74(114)53(27-32-64(87)106)93-80(120)61(40-47(9)10)100-85(125)71(50(15)16)103-83(63)123/h24-25,44-63,70-72,105H,18-23,26-43H2,1-17H3,(H2,87,106)(H2,88,107)(H2,89,108)(H2,90,109)(H,91,110)(H,92,113)(H,93,120)(H,94,121)(H,95,119)(H,96,118)(H,97,114)(H,98,122)(H,99,124)(H,100,125)(H,101,115)(H,102,116)(H,103,123)(H,104,117)(H,111,112)/b25-24- | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YBURQIMZBFFKPD-IZHYLOQSSA-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | ||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Depsipeptides | ||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyclic depsipeptides | ||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA024696 | ||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 145720591 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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