Showing NP-Card for Odilorhabdin NOSO-95C (NP0017881)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:30:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017881 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Odilorhabdin NOSO-95C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Odilorhabdin NOSO-95C is found in Xenorhabdus nematophila. Based on a literature review very few articles have been published on Odilorhabdin NOSO-95C. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017881 (Odilorhabdin NOSO-95C)
Mrv1652307042107383D
190191 0 0 0 0 999 V2000
-17.2558 -0.7900 -1.0165 N 0 0 2 0 0 0 0 0 0 0 0 0
-16.3326 -1.9003 -1.1589 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.9718 -1.5824 -0.5033 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.1596 -1.3236 0.9471 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.9850 -1.0788 1.7920 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1048 0.0006 1.5263 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2823 0.2190 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1959 -0.5543 -0.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4509 1.5181 0.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3556 2.6289 0.0887 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.5412 2.8623 0.9537 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2953 4.1047 0.4125 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.5216 4.3359 1.2969 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0276 4.5448 2.6363 N 0 0 2 0 0 0 0 0 0 0 0 0
-10.5172 1.3314 -0.7237 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3292 0.6001 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0873 0.1249 0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3734 0.3649 -1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5194 0.8240 -2.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4753 0.5106 -3.8663 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0146 -0.2004 -5.0628 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6334 -1.4460 -4.7411 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8969 -1.6009 -4.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7503 -0.4783 -4.6544 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4326 -2.8743 -4.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2396 -0.4668 -1.3654 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2526 -0.0725 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2681 1.0012 0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0786 -1.0150 -0.1958 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6360 -2.2030 0.5175 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6839 -3.2717 0.8392 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1398 -4.2203 -0.1265 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4370 -3.8592 -1.3694 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2233 -3.2202 -2.3826 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.1724 -0.3360 0.7585 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -0.1516 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2340 -0.5822 -0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9075 0.5311 1.4983 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4163 1.8824 1.0643 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3935 2.9190 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7308 3.0231 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1756 4.2410 0.6088 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1115 4.8973 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0359 4.1215 0.2622 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6404 -0.2473 1.6095 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3202 -0.9067 2.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1524 -0.8560 3.7546 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9245 -1.6796 3.0677 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9368 -2.2365 4.4582 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2577 -1.0197 5.3203 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9222 -0.0139 4.3803 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0544 -0.7124 3.1111 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9478 -0.5115 2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9447 -1.3913 1.1315 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8770 0.5894 1.9122 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7180 1.0143 3.0465 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5940 -0.0133 3.6595 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6057 -0.6554 2.7577 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3892 -1.6446 3.5332 N 0 0 1 0 0 0 0 0 0 0 0 0
4.6590 0.5980 0.6867 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1569 0.4804 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 0.3068 -0.6985 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8784 0.5283 -1.8539 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2616 0.8527 -1.7914 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3117 0.1495 -1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1904 -0.9541 -0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6581 0.7507 -1.2277 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7027 -0.2476 -1.5723 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9615 -0.1240 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1352 0.8204 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0741 -1.0453 -1.2414 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2194 -0.5346 -0.5042 N 0 0 0 0 0 0 0 0 0 0 0 0
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17.7968 -1.7451 0.0933 N 0 0 2 0 0 0 0 0 0 0 0 0
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13.0611 -3.2806 -1.3174 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2354 -2.8241 -0.6107 N 0 0 1 0 0 0 0 0 0 0 0 0
8.8288 1.8646 -2.2276 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5145 1.5606 -3.5166 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4999 3.2229 -1.7608 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2316 4.2376 -2.5775 N 0 0 2 0 0 0 0 0 0 0 0 0
-18.2192 -1.1895 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0848 -0.0832 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7697 -2.7555 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1450 -2.0808 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6937 -0.6103 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2583 -2.3383 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8431 -0.4295 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7493 -2.1480 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.3331 -1.0359 2.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3597 -2.0358 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0298 0.7552 2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9448 1.4864 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7576 2.4316 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7675 3.5892 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2960 3.1065 1.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2839 2.0285 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6805 3.8178 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6516 4.9768 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0305 5.2335 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1357 3.4196 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7634 5.0872 3.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2134 5.2017 2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7475 1.7417 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1689 -0.1124 -3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9922 0.0075 -5.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.8952 -3.5074 -4.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6136 -1.2260 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1373 -1.8281 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4554 -2.6879 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0710 -3.8617 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7391 -2.8024 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0260 -4.9320 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4217 -4.9217 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9927 -4.7887 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5194 -3.2356 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0193 -3.5302 -3.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2586 -3.3278 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6094 -0.0023 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3802 0.5979 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7552 1.7856 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6885 2.2600 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 2.3000 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1011 5.8937 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0498 4.3752 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0324 -2.6493 4.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9511 -1.3460 6.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9314 0.1260 4.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 0.9055 4.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1545 1.5165 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4943 1.8032 2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2071 1.6040 3.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1943 0.5167 4.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 -0.7715 4.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1652 -1.2468 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3364 0.1122 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.8966 1.1681 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5070 -0.9902 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2738 -0.9805 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2193 -0.6752 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2486 1.8485 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
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15.0551 0.9650 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6958 -0.6172 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4315 0.9608 -2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.7026 0.9379 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8808 0.8130 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4576 1.1373 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2848 -1.1635 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.3310 -2.1383 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.9126 -4.3435 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2602 -3.2122 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3964 -3.3038 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0719 -2.8869 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0312 1.9563 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1096 2.0104 -4.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9412 3.3659 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4712 3.5752 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2266 3.9086 -2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2112 5.1463 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0017881 (Odilorhabdin NOSO-95C)
RDKit 3D
190191 0 0 0 0 0 0 0 0999 V2000
-17.2558 -0.7900 -1.0165 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.3326 -1.9003 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9718 -1.5824 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1596 -1.3236 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9850 -1.0788 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1048 0.0006 1.5263 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2823 0.2190 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1959 -0.5543 -0.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4509 1.5181 0.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3556 2.6289 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5412 2.8623 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2953 4.1047 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5216 4.3359 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0017881 (Odilorhabdin NOSO-95C)
Mrv1652307042107383D
190191 0 0 0 0 999 V2000
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11.1352 0.8204 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0741 -1.0453 -1.2414 C 0 0 1 0 0 0 0 0 0 0 0 0
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14.2567 0.1157 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1697 0.2344 -2.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4787 0.7131 -0.5767 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5890 0.3510 0.7919 N 0 0 2 0 0 0 0 0 0 0 0 0
16.6639 0.4610 -1.4488 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9372 1.0313 -0.9630 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5069 0.5418 0.3070 C 0 0 2 0 0 0 0 0 0 0 0 0
18.9169 -0.8879 0.3601 C 0 0 2 0 0 0 0 0 0 0 0 0
17.7968 -1.7451 0.0933 N 0 0 2 0 0 0 0 0 0 0 0 0
11.8208 -2.4807 -0.9285 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.8288 1.8646 -2.2276 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5145 1.5606 -3.5166 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4999 3.2229 -1.7608 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2316 4.2376 -2.5775 N 0 0 2 0 0 0 0 0 0 0 0 0
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-14.6805 3.8178 -0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6516 4.9768 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.0305 5.2335 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1357 3.4196 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1373 -1.8281 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4554 -2.6879 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0710 -3.8617 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7391 -2.8024 1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0260 -4.9320 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4217 -4.9217 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6094 -0.0023 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1149 -2.3787 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7121 -3.0221 4.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3226 -0.6293 5.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9511 -1.3460 6.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9314 0.1260 4.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 0.9055 4.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1545 1.5165 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4943 1.8032 2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2071 1.6040 3.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1943 0.5167 4.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 -0.7715 4.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1652 -1.2468 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3364 0.1122 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7715 -2.4548 3.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2297 -1.9306 3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7068 0.7334 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3492 1.1962 -2.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.2738 -0.9805 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.7026 0.9379 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8808 0.8130 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4576 1.1373 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.6293 -2.5927 0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2937 -3.7323 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9126 -4.3435 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2602 -3.2122 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3964 -3.3038 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0719 -2.8869 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0312 1.9563 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1096 2.0104 -4.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9412 3.3659 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4712 3.5752 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2266 3.9086 -2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2112 5.1463 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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49 50 1 0 0 0 0
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55 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
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63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
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68 69 1 0 0 0 0
69 70 2 0 0 0 0
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71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
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78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
71 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
67 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
44 40 1 0 0 0 0
52 48 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
2 92 1 0 0 0 0
2 93 1 0 0 0 0
3 94 1 0 0 0 0
3 95 1 0 0 0 0
4 96 1 0 0 0 0
4 97 1 0 0 0 0
5 98 1 0 0 0 0
5 99 1 0 0 0 0
6100 1 0 0 0 0
9101 1 1 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
11104 1 0 0 0 0
11105 1 0 0 0 0
12106 1 0 0 0 0
12107 1 0 0 0 0
13108 1 0 0 0 0
13109 1 0 0 0 0
14110 1 0 0 0 0
14111 1 0 0 0 0
15112 1 0 0 0 0
19113 1 0 0 0 0
20114 1 0 0 0 0
20115 1 0 0 0 0
21116 1 0 0 0 0
21117 1 0 0 0 0
24118 1 0 0 0 0
24119 1 0 0 0 0
25120 1 0 0 0 0
25121 1 0 0 0 0
26122 1 0 0 0 0
29123 1 6 0 0 0
30124 1 0 0 0 0
30125 1 0 0 0 0
31126 1 0 0 0 0
31127 1 0 0 0 0
32128 1 0 0 0 0
32129 1 0 0 0 0
33130 1 0 0 0 0
33131 1 0 0 0 0
34132 1 0 0 0 0
34133 1 0 0 0 0
35134 1 0 0 0 0
38135 1 1 0 0 0
39136 1 0 0 0 0
39137 1 0 0 0 0
41138 1 0 0 0 0
43139 1 0 0 0 0
44140 1 0 0 0 0
45141 1 0 0 0 0
48142 1 6 0 0 0
49143 1 0 0 0 0
49144 1 0 0 0 0
50145 1 0 0 0 0
50146 1 0 0 0 0
51147 1 0 0 0 0
51148 1 0 0 0 0
55149 1 6 0 0 0
56150 1 0 0 0 0
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57152 1 0 0 0 0
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58154 1 0 0 0 0
58155 1 0 0 0 0
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60158 1 0 0 0 0
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71164 1 6 0 0 0
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87186 1 0 0 0 0
88187 1 0 0 0 0
88188 1 0 0 0 0
89189 1 0 0 0 0
89190 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017881
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])N([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C([H])([H])N([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(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(=O)N([H])C(=C(\[H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])\C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H101N23O12/c55-18-4-1-12-33(62)45(81)75-44(41(79)28-61)52(88)76-43(40(78)27-60)51(87)68-30-42(80)70-37(15-9-22-59)53(89)77-25-11-17-39(77)50(86)74-38(26-32-29-65-31-69-32)49(85)73-35(14-3-6-20-57)47(83)72-36(16-10-24-67-54(63)64)48(84)71-34(13-2-5-19-56)46(82)66-23-8-7-21-58/h16,29,31,33-35,37-41,43-44,78-79H,1-15,17-28,30,55-62H2,(H,65,69)(H,66,82)(H,68,87)(H,70,80)(H,71,84)(H,72,83)(H,73,85)(H,74,86)(H,75,81)(H,76,88)(H4,63,64,67)/b36-16-/t33-,34-,35-,37+,38-,39-,40-,41-,43-,44-/m0/s1
> <INCHI_KEY>
VFODIGMPMDOVDF-SLXJRBCYSA-N
> <FORMULA>
C54H101N23O12
> <MOLECULAR_WEIGHT>
1264.551
> <EXACT_MASS>
1263.800005784
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
190
> <JCHEM_AVERAGE_POLARIZABILITY>
136.49123363830756
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2Z)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2R)-5-amino-2-{2-[(2S)-4-amino-2-[(2S,3S)-4-amino-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]acetamido}pentanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]hexanamido]-5-[(diaminomethylidene)amino]pent-2-enamido]-N-(4-aminobutyl)hexanamide
> <ALOGPS_LOGP>
-1.74
> <JCHEM_LOGP>
-12.961918551333332
> <ALOGPS_LOGS>
-4.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
10
> <JCHEM_PKA_STRONGEST_BASIC>
11.0910888905512
> <JCHEM_POLAR_SURFACE_AREA>
623.9099999999999
> <JCHEM_REFRACTIVITY>
328.78620000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.22e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(2Z)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2R)-5-amino-2-{2-[(2S)-4-amino-2-[(2S,3S)-4-amino-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]acetamido}pentanoyl]pyrrolidin-2-yl]formamido}-3-(3H-imidazol-4-yl)propanamido]hexanamido]-5-[(diaminomethylidene)amino]pent-2-enamido]-N-(4-aminobutyl)hexanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017881 (Odilorhabdin NOSO-95C)
RDKit 3D
190191 0 0 0 0 0 0 0 0999 V2000
-17.2558 -0.7900 -1.0165 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.3326 -1.9003 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9718 -1.5824 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1596 -1.3236 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9850 -1.0788 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1048 0.0006 1.5263 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.2823 0.2190 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1959 -0.5543 -0.5641 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4509 1.5181 0.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3556 2.6289 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5412 2.8623 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2953 4.1047 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5216 4.3359 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0276 4.5448 2.6363 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5172 1.3314 -0.7237 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3292 0.6001 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0873 0.1249 0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3734 0.3649 -1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5194 0.8240 -2.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4753 0.5106 -3.8663 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0146 -0.2004 -5.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6334 -1.4460 -4.7411 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8969 -1.6009 -4.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7503 -0.4783 -4.6544 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4326 -2.8743 -4.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2396 -0.4668 -1.3654 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2526 -0.0725 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2681 1.0012 0.1646 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0786 -1.0150 -0.1958 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6360 -2.2030 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6839 -3.2717 0.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1398 -4.2203 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4370 -3.8592 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2233 -3.2202 -2.3826 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1724 -0.3360 0.7585 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7944 -0.1516 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0017881 (Odilorhabdin NOSO-95C)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 N UNK 0 -17.256 -0.790 -1.016 0.00 0.00 N+0 HETATM 2 C UNK 0 -16.333 -1.900 -1.159 0.00 0.00 C+0 HETATM 3 C UNK 0 -14.972 -1.582 -0.503 0.00 0.00 C+0 HETATM 4 C UNK 0 -15.160 -1.324 0.947 0.00 0.00 C+0 HETATM 5 C UNK 0 -13.985 -1.079 1.792 0.00 0.00 C+0 HETATM 6 N UNK 0 -13.105 0.001 1.526 0.00 0.00 N+0 HETATM 7 C UNK 0 -12.282 0.219 0.398 0.00 0.00 C+0 HETATM 8 O UNK 0 -12.196 -0.554 -0.564 0.00 0.00 O+0 HETATM 9 C UNK 0 -11.451 1.518 0.421 0.00 0.00 C+0 HETATM 10 C UNK 0 -12.356 2.629 0.089 0.00 0.00 C+0 HETATM 11 C UNK 0 -13.541 2.862 0.954 0.00 0.00 C+0 HETATM 12 C UNK 0 -14.295 4.105 0.413 0.00 0.00 C+0 HETATM 13 C UNK 0 -15.522 4.336 1.297 0.00 0.00 C+0 HETATM 14 N UNK 0 -15.028 4.545 2.636 0.00 0.00 N+0 HETATM 15 N UNK 0 -10.517 1.331 -0.724 0.00 0.00 N+0 HETATM 16 C UNK 0 -9.329 0.600 -0.555 0.00 0.00 C+0 HETATM 17 O UNK 0 -9.087 0.125 0.598 0.00 0.00 O+0 HETATM 18 C UNK 0 -8.373 0.365 -1.638 0.00 0.00 C+0 HETATM 19 C UNK 0 -8.519 0.824 -2.861 0.00 0.00 C+0 HETATM 20 C UNK 0 -7.475 0.511 -3.866 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.015 -0.200 -5.063 0.00 0.00 C+0 HETATM 22 N UNK 0 -8.633 -1.446 -4.741 0.00 0.00 N+0 HETATM 23 C UNK 0 -9.897 -1.601 -4.549 0.00 0.00 C+0 HETATM 24 N UNK 0 -10.750 -0.478 -4.654 0.00 0.00 N+0 HETATM 25 N UNK 0 -10.433 -2.874 -4.245 0.00 0.00 N+0 HETATM 26 N UNK 0 -7.240 -0.467 -1.365 0.00 0.00 N+0 HETATM 27 C UNK 0 -6.253 -0.073 -0.455 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.268 1.001 0.165 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.079 -1.015 -0.196 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.636 -2.203 0.518 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.684 -3.272 0.839 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.140 -4.220 -0.127 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.437 -3.859 -1.369 0.00 0.00 C+0 HETATM 34 N UNK 0 -4.223 -3.220 -2.383 0.00 0.00 N+0 HETATM 35 N UNK 0 -4.172 -0.336 0.759 0.00 0.00 N+0 HETATM 36 C UNK 0 -2.794 -0.152 0.538 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.234 -0.582 -0.525 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.908 0.531 1.498 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.416 1.882 1.064 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.393 2.919 0.835 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.731 3.023 1.042 0.00 0.00 C+0 HETATM 42 N UNK 0 -4.176 4.241 0.609 0.00 0.00 N+0 HETATM 43 C UNK 0 -3.111 4.897 0.135 0.00 0.00 C+0 HETATM 44 N UNK 0 -2.036 4.122 0.262 0.00 0.00 N+0 HETATM 45 N UNK 0 -0.640 -0.247 1.609 0.00 0.00 N+0 HETATM 46 C UNK 0 -0.320 -0.907 2.793 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.152 -0.856 3.755 0.00 0.00 O+0 HETATM 48 C UNK 0 0.925 -1.680 3.068 0.00 0.00 C+0 HETATM 49 C UNK 0 0.937 -2.236 4.458 0.00 0.00 C+0 HETATM 50 C UNK 0 1.258 -1.020 5.320 0.00 0.00 C+0 HETATM 51 C UNK 0 1.922 -0.014 4.380 0.00 0.00 C+0 HETATM 52 N UNK 0 2.054 -0.712 3.111 0.00 0.00 N+0 HETATM 53 C UNK 0 2.948 -0.511 2.069 0.00 0.00 C+0 HETATM 54 O UNK 0 2.945 -1.391 1.131 0.00 0.00 O+0 HETATM 55 C UNK 0 3.877 0.589 1.912 0.00 0.00 C+0 HETATM 56 C UNK 0 4.718 1.014 3.046 0.00 0.00 C+0 HETATM 57 C UNK 0 5.594 -0.013 3.660 0.00 0.00 C+0 HETATM 58 C UNK 0 6.606 -0.655 2.758 0.00 0.00 C+0 HETATM 59 N UNK 0 7.389 -1.645 3.533 0.00 0.00 N+0 HETATM 60 N UNK 0 4.659 0.598 0.687 0.00 0.00 N+0 HETATM 61 C UNK 0 4.157 0.480 -0.607 0.00 0.00 C+0 HETATM 62 O UNK 0 2.884 0.307 -0.699 0.00 0.00 O+0 HETATM 63 C UNK 0 4.878 0.528 -1.854 0.00 0.00 C+0 HETATM 64 N UNK 0 6.262 0.853 -1.791 0.00 0.00 N+0 HETATM 65 C UNK 0 7.312 0.150 -1.182 0.00 0.00 C+0 HETATM 66 O UNK 0 7.190 -0.954 -0.599 0.00 0.00 O+0 HETATM 67 C UNK 0 8.658 0.751 -1.228 0.00 0.00 C+0 HETATM 68 N UNK 0 9.703 -0.248 -1.572 0.00 0.00 N+0 HETATM 69 C UNK 0 10.961 -0.124 -0.934 0.00 0.00 C+0 HETATM 70 O UNK 0 11.135 0.820 -0.079 0.00 0.00 O+0 HETATM 71 C UNK 0 12.074 -1.045 -1.241 0.00 0.00 C+0 HETATM 72 N UNK 0 13.219 -0.535 -0.504 0.00 0.00 N+0 HETATM 73 C UNK 0 14.257 0.116 -1.162 0.00 0.00 C+0 HETATM 74 O UNK 0 14.170 0.234 -2.443 0.00 0.00 O+0 HETATM 75 C UNK 0 15.479 0.713 -0.577 0.00 0.00 C+0 HETATM 76 N UNK 0 15.589 0.351 0.792 0.00 0.00 N+0 HETATM 77 C UNK 0 16.664 0.461 -1.449 0.00 0.00 C+0 HETATM 78 C UNK 0 17.937 1.031 -0.963 0.00 0.00 C+0 HETATM 79 C UNK 0 18.507 0.542 0.307 0.00 0.00 C+0 HETATM 80 C UNK 0 18.917 -0.888 0.360 0.00 0.00 C+0 HETATM 81 N UNK 0 17.797 -1.745 0.093 0.00 0.00 N+0 HETATM 82 C UNK 0 11.821 -2.481 -0.929 0.00 0.00 C+0 HETATM 83 O UNK 0 10.732 -2.967 -1.638 0.00 0.00 O+0 HETATM 84 C UNK 0 13.061 -3.281 -1.317 0.00 0.00 C+0 HETATM 85 N UNK 0 14.235 -2.824 -0.611 0.00 0.00 N+0 HETATM 86 C UNK 0 8.829 1.865 -2.228 0.00 0.00 C+0 HETATM 87 O UNK 0 8.515 1.561 -3.517 0.00 0.00 O+0 HETATM 88 C UNK 0 8.500 3.223 -1.761 0.00 0.00 C+0 HETATM 89 N UNK 0 9.232 4.238 -2.578 0.00 0.00 N+0 HETATM 90 H UNK 0 -18.219 -1.190 -1.197 0.00 0.00 H+0 HETATM 91 H UNK 0 -17.085 -0.083 -1.799 0.00 0.00 H+0 HETATM 92 H UNK 0 -16.770 -2.756 -0.609 0.00 0.00 H+0 HETATM 93 H UNK 0 -16.145 -2.081 -2.215 0.00 0.00 H+0 HETATM 94 H UNK 0 -14.694 -0.610 -1.030 0.00 0.00 H+0 HETATM 95 H UNK 0 -14.258 -2.338 -0.780 0.00 0.00 H+0 HETATM 96 H UNK 0 -15.843 -0.430 1.044 0.00 0.00 H+0 HETATM 97 H UNK 0 -15.749 -2.148 1.444 0.00 0.00 H+0 HETATM 98 H UNK 0 -14.333 -1.036 2.864 0.00 0.00 H+0 HETATM 99 H UNK 0 -13.360 -2.036 1.789 0.00 0.00 H+0 HETATM 100 H UNK 0 -13.030 0.755 2.300 0.00 0.00 H+0 HETATM 101 H UNK 0 -10.945 1.486 1.371 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.758 2.432 -0.948 0.00 0.00 H+0 HETATM 103 H UNK 0 -11.768 3.589 0.069 0.00 0.00 H+0 HETATM 104 H UNK 0 -13.296 3.107 1.994 0.00 0.00 H+0 HETATM 105 H UNK 0 -14.284 2.029 0.933 0.00 0.00 H+0 HETATM 106 H UNK 0 -14.681 3.818 -0.584 0.00 0.00 H+0 HETATM 107 H UNK 0 -13.652 4.977 0.329 0.00 0.00 H+0 HETATM 108 H UNK 0 -16.030 5.234 0.899 0.00 0.00 H+0 HETATM 109 H UNK 0 -16.136 3.420 1.200 0.00 0.00 H+0 HETATM 110 H UNK 0 -15.763 5.087 3.174 0.00 0.00 H+0 HETATM 111 H UNK 0 -14.213 5.202 2.562 0.00 0.00 H+0 HETATM 112 H UNK 0 -10.748 1.742 -1.644 0.00 0.00 H+0 HETATM 113 H UNK 0 -9.389 1.426 -3.116 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.095 1.509 -4.210 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.625 -0.005 -3.401 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.709 0.470 -5.646 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.165 -0.407 -5.780 0.00 0.00 H+0 HETATM 118 H UNK 0 -11.169 -0.112 -3.772 0.00 0.00 H+0 HETATM 119 H UNK 0 -10.992 0.008 -5.545 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.354 -3.213 -3.253 0.00 0.00 H+0 HETATM 121 H UNK 0 -10.895 -3.507 -4.904 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.218 -1.376 -1.894 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.614 -1.226 -1.108 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.137 -1.828 1.469 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.455 -2.688 -0.118 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.071 -3.862 1.778 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.739 -2.802 1.354 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.026 -4.932 -0.394 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.422 -4.922 0.469 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.993 -4.789 -1.869 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.519 -3.236 -1.184 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.019 -3.530 -3.356 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.259 -3.328 -2.251 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.609 -0.002 1.631 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.380 0.598 2.503 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.755 1.786 0.155 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.689 2.260 1.857 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.395 2.300 1.495 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.101 5.894 -0.288 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.050 4.375 -0.028 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.040 -0.260 0.781 0.00 0.00 H+0 HETATM 142 H UNK 0 1.115 -2.379 2.281 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.032 -2.649 4.734 0.00 0.00 H+0 HETATM 144 H UNK 0 1.712 -3.022 4.540 0.00 0.00 H+0 HETATM 145 H UNK 0 0.323 -0.629 5.755 0.00 0.00 H+0 HETATM 146 H UNK 0 1.951 -1.346 6.121 0.00 0.00 H+0 HETATM 147 H UNK 0 2.931 0.126 4.791 0.00 0.00 H+0 HETATM 148 H UNK 0 1.321 0.906 4.320 0.00 0.00 H+0 HETATM 149 H UNK 0 3.155 1.517 1.682 0.00 0.00 H+0 HETATM 150 H UNK 0 5.494 1.803 2.640 0.00 0.00 H+0 HETATM 151 H UNK 0 4.207 1.604 3.800 0.00 0.00 H+0 HETATM 152 H UNK 0 6.194 0.517 4.460 0.00 0.00 H+0 HETATM 153 H UNK 0 5.015 -0.772 4.238 0.00 0.00 H+0 HETATM 154 H UNK 0 6.165 -1.247 1.932 0.00 0.00 H+0 HETATM 155 H UNK 0 7.336 0.112 2.445 0.00 0.00 H+0 HETATM 156 H UNK 0 6.771 -2.455 3.784 0.00 0.00 H+0 HETATM 157 H UNK 0 8.230 -1.931 3.006 0.00 0.00 H+0 HETATM 158 H UNK 0 5.707 0.733 0.778 0.00 0.00 H+0 HETATM 159 H UNK 0 4.349 1.196 -2.614 0.00 0.00 H+0 HETATM 160 H UNK 0 4.845 -0.494 -2.372 0.00 0.00 H+0 HETATM 161 H UNK 0 6.516 1.770 -2.339 0.00 0.00 H+0 HETATM 162 H UNK 0 8.897 1.168 -0.219 0.00 0.00 H+0 HETATM 163 H UNK 0 9.507 -0.990 -2.241 0.00 0.00 H+0 HETATM 164 H UNK 0 12.274 -0.981 -2.354 0.00 0.00 H+0 HETATM 165 H UNK 0 13.219 -0.675 0.540 0.00 0.00 H+0 HETATM 166 H UNK 0 15.249 1.849 -0.562 0.00 0.00 H+0 HETATM 167 H UNK 0 15.265 -0.638 0.933 0.00 0.00 H+0 HETATM 168 H UNK 0 15.055 0.965 1.436 0.00 0.00 H+0 HETATM 169 H UNK 0 16.696 -0.617 -1.684 0.00 0.00 H+0 HETATM 170 H UNK 0 16.431 0.961 -2.432 0.00 0.00 H+0 HETATM 171 H UNK 0 17.782 2.138 -0.855 0.00 0.00 H+0 HETATM 172 H UNK 0 18.703 0.938 -1.771 0.00 0.00 H+0 HETATM 173 H UNK 0 17.881 0.813 1.210 0.00 0.00 H+0 HETATM 174 H UNK 0 19.458 1.137 0.484 0.00 0.00 H+0 HETATM 175 H UNK 0 19.285 -1.163 1.394 0.00 0.00 H+0 HETATM 176 H UNK 0 19.793 -1.114 -0.288 0.00 0.00 H+0 HETATM 177 H UNK 0 17.331 -2.138 0.934 0.00 0.00 H+0 HETATM 178 H UNK 0 18.008 -2.476 -0.626 0.00 0.00 H+0 HETATM 179 H UNK 0 11.629 -2.593 0.173 0.00 0.00 H+0 HETATM 180 H UNK 0 10.294 -3.732 -1.173 0.00 0.00 H+0 HETATM 181 H UNK 0 12.913 -4.343 -1.063 0.00 0.00 H+0 HETATM 182 H UNK 0 13.260 -3.212 -2.386 0.00 0.00 H+0 HETATM 183 H UNK 0 14.396 -3.304 0.304 0.00 0.00 H+0 HETATM 184 H UNK 0 15.072 -2.887 -1.212 0.00 0.00 H+0 HETATM 185 H UNK 0 10.031 1.956 -2.307 0.00 0.00 H+0 HETATM 186 H UNK 0 9.110 2.010 -4.187 0.00 0.00 H+0 HETATM 187 H UNK 0 8.941 3.366 -0.718 0.00 0.00 H+0 HETATM 188 H UNK 0 7.471 3.575 -1.778 0.00 0.00 H+0 HETATM 189 H UNK 0 10.227 3.909 -2.674 0.00 0.00 H+0 HETATM 190 H UNK 0 9.211 5.146 -2.034 0.00 0.00 H+0 CONECT 1 2 90 91 CONECT 2 1 3 92 93 CONECT 3 2 4 94 95 CONECT 4 3 5 96 97 CONECT 5 4 6 98 99 CONECT 6 5 7 100 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 15 101 CONECT 10 9 11 102 103 CONECT 11 10 12 104 105 CONECT 12 11 13 106 107 CONECT 13 12 14 108 109 CONECT 14 13 110 111 CONECT 15 9 16 112 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 26 CONECT 19 18 20 113 CONECT 20 19 21 114 115 CONECT 21 20 22 116 117 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 118 119 CONECT 25 23 120 121 CONECT 26 18 27 122 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 35 123 CONECT 30 29 31 124 125 CONECT 31 30 32 126 127 CONECT 32 31 33 128 129 CONECT 33 32 34 130 131 CONECT 34 33 132 133 CONECT 35 29 36 134 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 45 135 CONECT 39 38 40 136 137 CONECT 40 39 41 44 CONECT 41 40 42 138 CONECT 42 41 43 CONECT 43 42 44 139 CONECT 44 43 40 140 CONECT 45 38 46 141 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 52 142 CONECT 49 48 50 143 144 CONECT 50 49 51 145 146 CONECT 51 50 52 147 148 CONECT 52 51 53 48 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 60 149 CONECT 56 55 57 150 151 CONECT 57 56 58 152 153 CONECT 58 57 59 154 155 CONECT 59 58 156 157 CONECT 60 55 61 158 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 159 160 CONECT 64 63 65 161 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 86 162 CONECT 68 67 69 163 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 82 164 CONECT 72 71 73 165 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 77 166 CONECT 76 75 167 168 CONECT 77 75 78 169 170 CONECT 78 77 79 171 172 CONECT 79 78 80 173 174 CONECT 80 79 81 175 176 CONECT 81 80 177 178 CONECT 82 71 83 84 179 CONECT 83 82 180 CONECT 84 82 85 181 182 CONECT 85 84 183 184 CONECT 86 67 87 88 185 CONECT 87 86 186 CONECT 88 86 89 187 188 CONECT 89 88 189 190 CONECT 90 1 CONECT 91 1 CONECT 92 2 CONECT 93 2 CONECT 94 3 CONECT 95 3 CONECT 96 4 CONECT 97 4 CONECT 98 5 CONECT 99 5 CONECT 100 6 CONECT 101 9 CONECT 102 10 CONECT 103 10 CONECT 104 11 CONECT 105 11 CONECT 106 12 CONECT 107 12 CONECT 108 13 CONECT 109 13 CONECT 110 14 CONECT 111 14 CONECT 112 15 CONECT 113 19 CONECT 114 20 CONECT 115 20 CONECT 116 21 CONECT 117 21 CONECT 118 24 CONECT 119 24 CONECT 120 25 CONECT 121 25 CONECT 122 26 CONECT 123 29 CONECT 124 30 CONECT 125 30 CONECT 126 31 CONECT 127 31 CONECT 128 32 CONECT 129 32 CONECT 130 33 CONECT 131 33 CONECT 132 34 CONECT 133 34 CONECT 134 35 CONECT 135 38 CONECT 136 39 CONECT 137 39 CONECT 138 41 CONECT 139 43 CONECT 140 44 CONECT 141 45 CONECT 142 48 CONECT 143 49 CONECT 144 49 CONECT 145 50 CONECT 146 50 CONECT 147 51 CONECT 148 51 CONECT 149 55 CONECT 150 56 CONECT 151 56 CONECT 152 57 CONECT 153 57 CONECT 154 58 CONECT 155 58 CONECT 156 59 CONECT 157 59 CONECT 158 60 CONECT 159 63 CONECT 160 63 CONECT 161 64 CONECT 162 67 CONECT 163 68 CONECT 164 71 CONECT 165 72 CONECT 166 75 CONECT 167 76 CONECT 168 76 CONECT 169 77 CONECT 170 77 CONECT 171 78 CONECT 172 78 CONECT 173 79 CONECT 174 79 CONECT 175 80 CONECT 176 80 CONECT 177 81 CONECT 178 81 CONECT 179 82 CONECT 180 83 CONECT 181 84 CONECT 182 84 CONECT 183 85 CONECT 184 85 CONECT 185 86 CONECT 186 87 CONECT 187 88 CONECT 188 88 CONECT 189 89 CONECT 190 89 MASTER 0 0 0 0 0 0 0 0 190 0 382 0 END SMILES for NP0017881 (Odilorhabdin NOSO-95C)[H]O[C@@]([H])(C([H])([H])N([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])[C@@]([H])(O[H])C([H])([H])N([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(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(=O)N([H])C(=C(\[H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])\C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0017881 (Odilorhabdin NOSO-95C)InChI=1S/C54H101N23O12/c55-18-4-1-12-33(62)45(81)75-44(41(79)28-61)52(88)76-43(40(78)27-60)51(87)68-30-42(80)70-37(15-9-22-59)53(89)77-25-11-17-39(77)50(86)74-38(26-32-29-65-31-69-32)49(85)73-35(14-3-6-20-57)47(83)72-36(16-10-24-67-54(63)64)48(84)71-34(13-2-5-19-56)46(82)66-23-8-7-21-58/h16,29,31,33-35,37-41,43-44,78-79H,1-15,17-28,30,55-62H2,(H,65,69)(H,66,82)(H,68,87)(H,70,80)(H,71,84)(H,72,83)(H,73,85)(H,74,86)(H,75,81)(H,76,88)(H4,63,64,67)/b36-16-/t33-,34-,35-,37+,38-,39-,40-,41-,43-,44-/m0/s1 3D Structure for NP0017881 (Odilorhabdin NOSO-95C) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H101N23O12 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1264.5510 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1263.80001 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-6-amino-2-[(2Z)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2R)-5-amino-2-{2-[(2S)-4-amino-2-[(2S,3S)-4-amino-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]acetamido}pentanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]hexanamido]-5-[(diaminomethylidene)amino]pent-2-enamido]-N-(4-aminobutyl)hexanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-6-amino-2-[(2Z)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2R)-5-amino-2-{2-[(2S)-4-amino-2-[(2S,3S)-4-amino-2-[(2S)-2,6-diaminohexanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]acetamido}pentanoyl]pyrrolidin-2-yl]formamido}-3-(3H-imidazol-4-yl)propanamido]hexanamido]-5-[(diaminomethylidene)amino]pent-2-enamido]-N-(4-aminobutyl)hexanamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | NCCCCNC(=O)[C@H](CCCCN)NC(=O)C(\NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)[C@@H](O)CN)=C\CCN=C(N)N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H101N23O12/c55-18-4-1-12-33(62)45(81)75-44(41(79)28-61)52(88)76-43(40(78)27-60)51(87)68-30-42(80)70-37(15-9-22-59)53(89)77-25-11-17-39(77)50(86)74-38(26-32-29-65-31-69-32)49(85)73-35(14-3-6-20-57)47(83)72-36(16-10-24-67-54(63)64)48(84)71-34(13-2-5-19-56)46(82)66-23-8-7-21-58/h16,29,31,33-35,37-41,43-44,78-79H,1-15,17-28,30,55-62H2,(H,65,69)(H,66,82)(H,68,87)(H,70,80)(H,71,84)(H,72,83)(H,73,85)(H,74,86)(H,75,81)(H,76,88)(H4,63,64,67)/b36-16-/t33-,34-,35-,37+,38-,39-,40-,41-,43-,44-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VFODIGMPMDOVDF-SLXJRBCYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028340 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 88298204 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 132031638 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
