Showing NP-Card for Teixobactin (NP0013640)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 22:56:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:15:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0013640 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Teixobactin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Teixobactin is found in bacterium. It was first documented in 2015 (PMID: 25561178). Based on a literature review very few articles have been published on CHEMBL4073280. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0013640 (Teixobactin)
Mrv1652307042106583D
183185 0 0 0 0 999 V2000
-12.8687 3.2436 3.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4396 3.4316 3.3767 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2614 3.3908 1.8882 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1317 4.4792 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3576 2.0764 1.2205 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5798 1.3524 1.3652 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.0706 0.6578 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3716 0.7160 -0.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3227 -0.1124 0.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3651 0.6394 -0.6631 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.6351 -0.1243 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6559 0.0844 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8091 -0.6510 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9780 -1.5973 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9614 -1.8201 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8000 -1.0855 -1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0922 -1.3701 -0.5486 N 0 0 2 0 0 0 0 0 0 0 0 0
-13.0918 -2.1683 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2305 1.1429 1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3896 0.5581 2.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1049 0.9951 0.8581 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9779 0.1636 1.1461 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5400 -1.2784 1.4650 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2217 -1.7453 0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1520 -0.0218 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5447 0.5066 -1.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9489 -0.7656 -0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2507 -0.9332 -1.3781 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1377 -2.3533 -1.7992 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6033 -2.6286 -3.1500 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5843 -2.0621 -4.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1531 -1.8550 -5.4609 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7480 -1.7895 -3.7945 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 -0.1102 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2172 1.1250 -1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 -0.4819 -1.6838 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 0.4643 -1.7335 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7803 0.5046 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4049 0.6590 0.5471 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5991 0.3812 -0.5634 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 0.4321 0.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9055 -0.2878 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 -0.9895 -1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1310 -0.1893 0.5256 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3175 -0.9154 0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0862 -0.0731 -0.9354 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2050 -0.7812 -1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0714 -1.3680 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6713 -1.0858 2.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2643 -2.1257 1.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9981 -2.5546 2.2758 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7067 -3.8415 2.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9337 -4.8573 2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0654 -4.0735 1.9575 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0336 -3.6231 0.9881 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4568 -2.9277 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2039 -2.9786 1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4355 -3.4712 2.8125 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0756 -1.9929 1.2010 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9366 -0.5759 0.9821 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6189 -0.1708 -0.4297 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7465 -0.6620 -1.3427 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4493 -0.3110 -2.7843 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7490 -0.0378 -3.3320 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5814 0.2235 -2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9654 0.5450 -2.5793 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9411 0.1631 -1.1356 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1928 0.1673 2.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2690 -0.5080 3.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4865 1.3463 2.0778 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2172 1.8740 1.7344 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0858 2.9079 0.7009 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9462 4.1047 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0541 2.5940 -0.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8953 3.9199 -1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0822 0.8742 1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0147 1.5190 1.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.5307 -1.1213 4.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4895 0.3954 1.7980 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7041 1.6140 2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8993 -0.8036 2.4229 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5903 -2.1027 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9524 0.3766 -3.0457 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2876 -0.8871 -3.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2423 1.6383 -3.4337 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4606 1.4995 -4.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5771 3.4004 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1826 4.0517 4.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9902 2.3015 4.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7599 2.7225 3.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1191 4.4571 3.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1945 3.8166 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6062 5.1419 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9427 3.9690 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6852 5.0594 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1646 2.2504 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0850 1.2965 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7107 -0.3668 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9526 0.7383 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5333 1.6668 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5495 0.8350 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.6253 -0.4673 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9032 -2.1645 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0439 -2.5532 -2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9666 -1.2335 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7327 -1.0957 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3082 -1.5693 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6617 -2.7883 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5982 -2.8282 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0844 1.5534 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4171 0.3895 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.1014 -1.2816 2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0484 -2.7232 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5693 -1.1742 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9154 -0.4455 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4758 -2.9233 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1392 -2.8747 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6100 -3.7409 -3.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 -2.1772 -3.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8470 -1.6053 -6.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1551 -1.9510 -5.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4763 -1.5007 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 1.4896 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9512 0.1309 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0153 1.5757 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2953 0.3913 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9431 -1.7807 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2456 0.9541 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4182 -0.0551 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7194 -0.3282 -2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6472 -2.4150 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2075 -2.6068 3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5120 -4.7167 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3876 -4.6315 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6499 -3.6222 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9645 -1.9778 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.0357 -0.1749 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.6089 0.6248 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.8732 2.4584 2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.8524 4.4340 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5192 0.5213 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1798 1.3115 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 2.3019 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3371 2.1913 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 -0.5754 3.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7967 -2.5478 3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 -2.8769 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 -2.0316 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3153 -1.6562 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9986 2.4815 -3.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1216 0.7643 -5.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 1.1175 -4.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0013640 (Teixobactin)
RDKit 3D
183185 0 0 0 0 0 0 0 0999 V2000
-12.8687 3.2436 3.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4396 3.4316 3.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2614 3.3908 1.8882 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1317 4.4792 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3576 2.0764 1.2205 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5798 1.3524 1.3652 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.0706 0.6578 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3716 0.7160 -0.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3227 -0.1124 0.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3651 0.6394 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6351 -0.1243 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6559 0.0844 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8091 -0.6510 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9780 -1.5973 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9614 -1.8201 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8000 -1.0855 -1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0922 -1.3701 -0.5486 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.0918 -2.1683 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2305 1.1429 1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3896 0.5581 2.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1049 0.9951 0.8581 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9779 0.1636 1.1461 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5400 -1.2784 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2217 -1.7453 0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5447 0.5066 -1.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9489 -0.7656 -0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2507 -0.9332 -1.3781 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1377 -2.3533 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6033 -2.6286 -3.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5843 -2.0621 -4.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1531 -1.8550 -5.4609 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7480 -1.7895 -3.7945 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 -0.1102 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2172 1.1250 -1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 -0.4819 -1.6838 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 0.4643 -1.7335 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7803 0.5046 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4049 0.6590 0.5471 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5991 0.3812 -0.5634 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 0.4321 0.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9055 -0.2878 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 -0.9895 -1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1310 -0.1893 0.5256 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3175 -0.9154 0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0862 -0.0731 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2050 -0.7812 -1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0714 -1.3680 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6713 -1.0858 2.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2643 -2.1257 1.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9981 -2.5546 2.2758 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7067 -3.8415 2.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9337 -4.8573 2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0654 -4.0735 1.9575 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0336 -3.6231 0.9881 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4568 -2.9277 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2039 -2.9786 1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4355 -3.4712 2.8125 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0756 -1.9929 1.2010 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9366 -0.5759 0.9821 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6189 -0.1708 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7465 -0.6620 -1.3427 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4493 -0.3110 -2.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7490 -0.0378 -3.3320 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5814 0.2235 -2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9654 0.5450 -2.5793 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9411 0.1631 -1.1356 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1928 0.1673 2.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2690 -0.5080 3.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4865 1.3463 2.0778 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2172 1.8740 1.7344 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0858 2.9079 0.7009 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9462 4.1047 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0541 2.5940 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8953 3.9199 -1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0822 0.8742 1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0147 1.5190 1.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0673 -0.3985 1.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9061 -1.4427 2.7621 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5307 -1.1213 4.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4895 0.3954 1.7980 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7041 1.6140 2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8993 -0.8036 2.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5903 -2.1027 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9524 0.3766 -3.0457 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2876 -0.8871 -3.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2423 1.6383 -3.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4606 1.4995 -4.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5771 3.4004 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1826 4.0517 4.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9902 2.3015 4.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7599 2.7225 3.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1191 4.4571 3.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1945 3.8166 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6062 5.1419 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9427 3.9690 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6852 5.0594 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1646 2.2504 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0850 1.2965 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7107 -0.3668 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9526 0.7383 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5333 1.6668 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5495 0.8350 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.6253 -0.4673 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.9666 -1.2335 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7327 -1.0957 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3082 -1.5693 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6617 -2.7883 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5982 -2.8282 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0844 1.5534 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4171 0.3895 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6198 -1.8931 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1014 -1.2816 2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0484 -2.7232 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5693 -1.1742 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9154 -0.4455 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4758 -2.9233 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1392 -2.8747 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6100 -3.7409 -3.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 -2.1772 -3.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8470 -1.6053 -6.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1551 -1.9510 -5.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4763 -1.5007 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 1.4896 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9512 0.1309 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0153 1.5757 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2953 0.3913 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9431 -1.7807 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2456 0.9541 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4182 -0.0551 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7194 -0.3282 -2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6472 -2.4150 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2075 -2.6068 3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5120 -4.7167 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3876 -4.6315 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6499 -3.6222 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9645 -1.9778 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1949 -2.8822 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0879 -2.3837 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0357 -0.1749 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6287 -0.3765 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7425 0.9681 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0389 -1.6936 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7291 0.5097 -2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0569 -1.2637 -3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6089 0.6248 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3652 0.7079 -3.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2870 0.6307 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1060 2.1438 2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8732 2.4584 2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0145 3.3558 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5754 4.4472 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8209 4.9753 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0126 3.8352 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8737 2.0014 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1213 2.0268 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0431 4.4676 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6318 3.6799 -2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8524 4.4340 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9130 -1.9509 2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4502 -1.1360 4.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9869 -1.8228 4.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9161 -0.0903 4.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5192 0.5213 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1798 1.3115 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 2.3019 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3371 2.1913 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 -0.5754 3.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2084 -0.9347 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 -2.5478 3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 -2.8769 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 -2.0316 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8447 0.4050 -3.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3153 -1.6562 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7562 -1.4286 -4.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7781 -0.7876 -3.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4703 1.9546 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9986 2.4815 -3.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 2.4916 -5.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1216 0.7643 -5.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 1.1175 -4.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
9 17 1 0
17 18 1 0
5 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
22 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 2 0
28 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
45 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
65 66 1 0
65 67 1 0
60 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
71 76 1 0
76 77 2 0
76 78 1 0
78 79 1 0
79 80 1 0
41 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
37 85 1 0
85 86 1 0
85 87 1 0
87 88 1 0
16 11 1 0
79 51 1 0
67 62 1 0
1 89 1 0
1 90 1 0
1 91 1 0
2 92 1 0
2 93 1 0
3 94 1 1
4 95 1 0
4 96 1 0
4 97 1 0
5 98 1 6
6 99 1 0
9100 1 1
10101 1 0
10102 1 0
12103 1 0
13104 1 0
14105 1 0
15106 1 0
16107 1 0
17108 1 0
18109 1 0
18110 1 0
18111 1 0
21112 1 0
22113 1 1
23114 1 0
23115 1 0
24116 1 0
27117 1 0
28118 1 6
29119 1 0
29120 1 0
30121 1 0
30122 1 0
32123 1 0
32124 1 0
36125 1 0
37126 1 6
40127 1 0
41128 1 1
44129 1 0
45130 1 6
46131 1 0
46132 1 0
47133 1 0
50134 1 0
51135 1 1
54136 1 0
55137 1 6
56138 1 0
56139 1 0
56140 1 0
59141 1 0
60142 1 1
61143 1 0
61144 1 0
62145 1 6
63146 1 0
63147 1 0
66148 1 0
66149 1 0
67150 1 0
70151 1 0
71152 1 1
72153 1 1
73154 1 0
73155 1 0
73156 1 0
74157 1 0
74158 1 0
75159 1 0
75160 1 0
75161 1 0
79162 1 1
80163 1 0
80164 1 0
80165 1 0
81166 1 1
82167 1 0
82168 1 0
82169 1 0
83170 1 0
83171 1 0
84172 1 0
84173 1 0
84174 1 0
85175 1 6
86176 1 0
86177 1 0
86178 1 0
87179 1 0
87180 1 0
88181 1 0
88182 1 0
88183 1 0
M END
3D SDF for NP0013640 (Teixobactin)
Mrv1652307042106583D
183185 0 0 0 0 999 V2000
-12.8687 3.2436 3.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4396 3.4316 3.3767 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2614 3.3908 1.8882 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1317 4.4792 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3576 2.0764 1.2205 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5798 1.3524 1.3652 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.0706 0.6578 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3716 0.7160 -0.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3227 -0.1124 0.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3651 0.6394 -0.6631 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.6351 -0.1243 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6559 0.0844 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8091 -0.6510 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9780 -1.5973 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9614 -1.8201 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8000 -1.0855 -1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0922 -1.3701 -0.5486 N 0 0 2 0 0 0 0 0 0 0 0 0
-13.0918 -2.1683 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2305 1.1429 1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3896 0.5581 2.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1049 0.9951 0.8581 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9779 0.1636 1.1461 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5400 -1.2784 1.4650 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2217 -1.7453 0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1520 -0.0218 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5447 0.5066 -1.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9489 -0.7656 -0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2507 -0.9332 -1.3781 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1377 -2.3533 -1.7992 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6033 -2.6286 -3.1500 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5843 -2.0621 -4.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1531 -1.8550 -5.4609 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7480 -1.7895 -3.7945 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 -0.1102 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2172 1.1250 -1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 -0.4819 -1.6838 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 0.4643 -1.7335 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7803 0.5046 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4049 0.6590 0.5471 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5991 0.3812 -0.5634 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 0.4321 0.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9055 -0.2878 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 -0.9895 -1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1310 -0.1893 0.5256 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3175 -0.9154 0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0862 -0.0731 -0.9354 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2050 -0.7812 -1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0714 -1.3680 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6713 -1.0858 2.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2643 -2.1257 1.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9981 -2.5546 2.2758 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7067 -3.8415 2.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9337 -4.8573 2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0654 -4.0735 1.9575 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0336 -3.6231 0.9881 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4568 -2.9277 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2039 -2.9786 1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4355 -3.4712 2.8125 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0756 -1.9929 1.2010 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9366 -0.5759 0.9821 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6189 -0.1708 -0.4297 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7465 -0.6620 -1.3427 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4493 -0.3110 -2.7843 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7490 -0.0378 -3.3320 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5814 0.2235 -2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9654 0.5450 -2.5793 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9411 0.1631 -1.1356 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1928 0.1673 2.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2690 -0.5080 3.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4865 1.3463 2.0778 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2172 1.8740 1.7344 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0858 2.9079 0.7009 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9462 4.1047 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0541 2.5940 -0.7159 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8953 3.9199 -1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0822 0.8742 1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0147 1.5190 1.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0673 -0.3985 1.9357 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9061 -1.4427 2.7621 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5307 -1.1213 4.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4895 0.3954 1.7980 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7041 1.6140 2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8993 -0.8036 2.4229 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5903 -2.1027 2.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9524 0.3766 -3.0457 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2876 -0.8871 -3.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2423 1.6383 -3.4337 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4606 1.4995 -4.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5771 3.4004 2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1826 4.0517 4.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9902 2.3015 4.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7599 2.7225 3.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1191 4.4571 3.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1945 3.8166 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6062 5.1419 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9427 3.9690 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6852 5.0594 2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1646 2.2504 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0850 1.2965 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7107 -0.3668 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9526 0.7383 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5333 1.6668 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5495 0.8350 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.6253 -0.4673 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.9032 -2.1645 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.0439 -2.5532 -2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9666 -1.2335 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7327 -1.0957 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3082 -1.5693 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6617 -2.7883 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5982 -2.8282 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0844 1.5534 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4171 0.3895 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6198 -1.8931 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1014 -1.2816 2.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0484 -2.7232 0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5693 -1.1742 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9154 -0.4455 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4758 -2.9233 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1392 -2.8747 -1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6100 -3.7409 -3.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 -2.1772 -3.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8470 -1.6053 -6.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1551 -1.9510 -5.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4763 -1.5007 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 1.4896 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9512 0.1309 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0153 1.5757 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2953 0.3913 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9431 -1.7807 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2456 0.9541 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4182 -0.0551 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7194 -0.3282 -2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6472 -2.4150 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2075 -2.6068 3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5120 -4.7167 2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3876 -4.6315 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6499 -3.6222 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9645 -1.9778 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1949 -2.8822 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0879 -2.3837 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0357 -0.1749 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6287 -0.3765 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7425 0.9681 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0389 -1.6936 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7291 0.5097 -2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0569 -1.2637 -3.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6089 0.6248 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3652 0.7079 -3.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2870 0.6307 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1060 2.1438 2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8732 2.4584 2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0145 3.3558 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5754 4.4472 2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8209 4.9753 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0126 3.8352 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8737 2.0014 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1213 2.0268 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0431 4.4676 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6318 3.6799 -2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8524 4.4340 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9130 -1.9509 2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4502 -1.1360 4.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9869 -1.8228 4.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9161 -0.0903 4.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5192 0.5213 2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1798 1.3115 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 2.3019 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3371 2.1913 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 -0.5754 3.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2084 -0.9347 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 -2.5478 3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 -2.8769 1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 -2.0316 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8447 0.4050 -3.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3153 -1.6562 -2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7562 -1.4286 -4.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7781 -0.7876 -3.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4703 1.9546 -2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9986 2.4815 -3.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 2.4916 -5.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1216 0.7643 -5.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 1.1175 -4.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
9 17 1 0 0 0 0
17 18 1 0 0 0 0
5 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
22 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
28 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
45 48 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
60 68 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
71 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
41 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
37 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
16 11 1 0 0 0 0
79 51 1 0 0 0 0
67 62 1 0 0 0 0
1 89 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 1 0 0 0
4 95 1 0 0 0 0
4 96 1 0 0 0 0
4 97 1 0 0 0 0
5 98 1 6 0 0 0
6 99 1 0 0 0 0
9100 1 1 0 0 0
10101 1 0 0 0 0
10102 1 0 0 0 0
12103 1 0 0 0 0
13104 1 0 0 0 0
14105 1 0 0 0 0
15106 1 0 0 0 0
16107 1 0 0 0 0
17108 1 0 0 0 0
18109 1 0 0 0 0
18110 1 0 0 0 0
18111 1 0 0 0 0
21112 1 0 0 0 0
22113 1 1 0 0 0
23114 1 0 0 0 0
23115 1 0 0 0 0
24116 1 0 0 0 0
27117 1 0 0 0 0
28118 1 6 0 0 0
29119 1 0 0 0 0
29120 1 0 0 0 0
30121 1 0 0 0 0
30122 1 0 0 0 0
32123 1 0 0 0 0
32124 1 0 0 0 0
36125 1 0 0 0 0
37126 1 6 0 0 0
40127 1 0 0 0 0
41128 1 1 0 0 0
44129 1 0 0 0 0
45130 1 6 0 0 0
46131 1 0 0 0 0
46132 1 0 0 0 0
47133 1 0 0 0 0
50134 1 0 0 0 0
51135 1 1 0 0 0
54136 1 0 0 0 0
55137 1 6 0 0 0
56138 1 0 0 0 0
56139 1 0 0 0 0
56140 1 0 0 0 0
59141 1 0 0 0 0
60142 1 1 0 0 0
61143 1 0 0 0 0
61144 1 0 0 0 0
62145 1 6 0 0 0
63146 1 0 0 0 0
63147 1 0 0 0 0
66148 1 0 0 0 0
66149 1 0 0 0 0
67150 1 0 0 0 0
70151 1 0 0 0 0
71152 1 1 0 0 0
72153 1 1 0 0 0
73154 1 0 0 0 0
73155 1 0 0 0 0
73156 1 0 0 0 0
74157 1 0 0 0 0
74158 1 0 0 0 0
75159 1 0 0 0 0
75160 1 0 0 0 0
75161 1 0 0 0 0
79162 1 1 0 0 0
80163 1 0 0 0 0
80164 1 0 0 0 0
80165 1 0 0 0 0
81166 1 1 0 0 0
82167 1 0 0 0 0
82168 1 0 0 0 0
82169 1 0 0 0 0
83170 1 0 0 0 0
83171 1 0 0 0 0
84172 1 0 0 0 0
84173 1 0 0 0 0
84174 1 0 0 0 0
85175 1 6 0 0 0
86176 1 0 0 0 0
86177 1 0 0 0 0
86178 1 0 0 0 0
87179 1 0 0 0 0
87180 1 0 0 0 0
88181 1 0 0 0 0
88182 1 0 0 0 0
88183 1 0 0 0 0
M END
> <DATABASE_ID>
NP0013640
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([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)O[C@@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]1([H])N([H])C(=NC1([H])[H])N([H])[H])C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([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]
> <INCHI_IDENTIFIER>
InChI=1S/C58H95N15O15/c1-12-28(5)42(70-49(79)37(61-11)23-34-19-17-16-18-20-34)53(83)67-39(26-74)51(81)65-36(21-22-41(59)76)48(78)69-44(30(7)14-3)55(85)71-43(29(6)13-2)54(84)68-40(27-75)52(82)73-46-33(10)88-57(87)45(31(8)15-4)72-50(80)38(24-35-25-62-58(60)64-35)66-47(77)32(9)63-56(46)86/h16-20,28-33,35-40,42-46,61,74-75H,12-15,21-27H2,1-11H3,(H2,59,76)(H,63,86)(H,65,81)(H,66,77)(H,67,83)(H,68,84)(H,69,78)(H,70,79)(H,71,85)(H,72,80)(H,73,82)(H3,60,62,64)/t28-,29-,30+,31-,32-,33-,35-,36+,37+,38-,39-,40-,42-,43-,44+,45-,46+/m0/s1
> <INCHI_KEY>
LMBFAGIMSUYTBN-IIRRRCHSSA-N
> <FORMULA>
C58H95N15O15
> <MOLECULAR_WEIGHT>
1242.488
> <EXACT_MASS>
1241.713207419
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
133.52851325412863
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-N-[(1R,2R)-1-{[(2S)-1-{[(1S)-1-{[(3S,6S,9S,12R,13S)-6-{[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl}-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]-2-[(2S)-3-hydroxy-2-[(2S,3S)-3-methyl-2-[(2R)-2-(methylamino)-3-phenylpropanamido]pentanamido]propanamido]pentanediamide
> <ALOGPS_LOGP>
0.53
> <JCHEM_LOGP>
-3.4829234093101435
> <ALOGPS_LOGS>
-4.50
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
11.039104272405234
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.597174053597449
> <JCHEM_PKA_STRONGEST_BASIC>
10.021422827459018
> <JCHEM_POLAR_SURFACE_AREA>
463.28999999999985
> <JCHEM_REFRACTIVITY>
316.3858
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.90e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(1R,2R)-1-{[(2S)-1-{[(1S)-1-{[(3S,6S,9S,12R,13S)-6-{[(4S)-2-amino-4,5-dihydro-3H-imidazol-4-yl]methyl}-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]-2-[(2S)-3-hydroxy-2-[(2S,3S)-3-methyl-2-[(2R)-2-(methylamino)-3-phenylpropanamido]pentanamido]propanamido]pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0013640 (Teixobactin)
RDKit 3D
183185 0 0 0 0 0 0 0 0999 V2000
-12.8687 3.2436 3.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4396 3.4316 3.3767 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2614 3.3908 1.8882 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1317 4.4792 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3576 2.0764 1.2205 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5798 1.3524 1.3652 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.0706 0.6578 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3716 0.7160 -0.8406 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3227 -0.1124 0.1983 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.3651 0.6394 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6351 -0.1243 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.6559 0.0844 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8091 -0.6510 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9780 -1.5973 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9614 -1.8201 -1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8000 -1.0855 -1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0922 -1.3701 -0.5486 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.0918 -2.1683 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2305 1.1429 1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3896 0.5581 2.7364 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1049 0.9951 0.8581 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9779 0.1636 1.1461 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5400 -1.2784 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2217 -1.7453 0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1520 -0.0218 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5447 0.5066 -1.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9489 -0.7656 -0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2507 -0.9332 -1.3781 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1377 -2.3533 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6033 -2.6286 -3.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5843 -2.0621 -4.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1531 -1.8550 -5.4609 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7480 -1.7895 -3.7945 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 -0.1102 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2172 1.1250 -1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 -0.4819 -1.6838 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6385 0.4643 -1.7335 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7803 0.5046 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4049 0.6590 0.5471 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5991 0.3812 -0.5634 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 0.4321 0.3215 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9055 -0.2878 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8174 -0.9895 -1.1728 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1310 -0.1893 0.5256 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3175 -0.9154 0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0862 -0.0731 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2050 -0.7812 -1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0714 -1.3680 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6713 -1.0858 2.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2643 -2.1257 1.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9981 -2.5546 2.2758 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7067 -3.8415 2.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9337 -4.8573 2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0654 -4.0735 1.9575 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0336 -3.6231 0.9881 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4568 -2.9277 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2039 -2.9786 1.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4355 -3.4712 2.8125 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0756 -1.9929 1.2010 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9366 -0.5759 0.9821 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6189 -0.1708 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0013640 (Teixobactin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -12.869 3.244 3.764 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.440 3.432 3.377 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.261 3.391 1.888 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.132 4.479 1.272 0.00 0.00 C+0 HETATM 5 C UNK 0 -11.358 2.076 1.220 0.00 0.00 C+0 HETATM 6 N UNK 0 -12.580 1.352 1.365 0.00 0.00 N+0 HETATM 7 C UNK 0 -13.071 0.658 0.220 0.00 0.00 C+0 HETATM 8 O UNK 0 -12.372 0.716 -0.841 0.00 0.00 O+0 HETATM 9 C UNK 0 -14.323 -0.112 0.198 0.00 0.00 C+0 HETATM 10 C UNK 0 -15.365 0.639 -0.663 0.00 0.00 C+0 HETATM 11 C UNK 0 -16.635 -0.124 -0.704 0.00 0.00 C+0 HETATM 12 C UNK 0 -17.656 0.084 0.177 0.00 0.00 C+0 HETATM 13 C UNK 0 -18.809 -0.651 0.059 0.00 0.00 C+0 HETATM 14 C UNK 0 -18.978 -1.597 -0.919 0.00 0.00 C+0 HETATM 15 C UNK 0 -17.961 -1.820 -1.810 0.00 0.00 C+0 HETATM 16 C UNK 0 -16.800 -1.085 -1.698 0.00 0.00 C+0 HETATM 17 N UNK 0 -14.092 -1.370 -0.549 0.00 0.00 N+0 HETATM 18 C UNK 0 -13.092 -2.168 0.162 0.00 0.00 C+0 HETATM 19 C UNK 0 -10.230 1.143 1.670 0.00 0.00 C+0 HETATM 20 O UNK 0 -10.390 0.558 2.736 0.00 0.00 O+0 HETATM 21 N UNK 0 -9.105 0.995 0.858 0.00 0.00 N+0 HETATM 22 C UNK 0 -7.978 0.164 1.146 0.00 0.00 C+0 HETATM 23 C UNK 0 -8.540 -1.278 1.465 0.00 0.00 C+0 HETATM 24 O UNK 0 -9.222 -1.745 0.361 0.00 0.00 O+0 HETATM 25 C UNK 0 -7.152 -0.022 -0.069 0.00 0.00 C+0 HETATM 26 O UNK 0 -7.545 0.507 -1.156 0.00 0.00 O+0 HETATM 27 N UNK 0 -5.949 -0.766 -0.091 0.00 0.00 N+0 HETATM 28 C UNK 0 -5.251 -0.933 -1.378 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.138 -2.353 -1.799 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.603 -2.629 -3.150 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.584 -2.062 -4.142 0.00 0.00 C+0 HETATM 32 N UNK 0 -5.153 -1.855 -5.461 0.00 0.00 N+0 HETATM 33 O UNK 0 -6.748 -1.790 -3.795 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.035 -0.110 -1.382 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.217 1.125 -1.064 0.00 0.00 O+0 HETATM 36 N UNK 0 -2.725 -0.482 -1.684 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.639 0.464 -1.734 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.780 0.505 -0.520 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.405 0.659 0.547 0.00 0.00 O+0 HETATM 40 N UNK 0 0.599 0.381 -0.563 0.00 0.00 N+0 HETATM 41 C UNK 0 1.689 0.432 0.322 0.00 0.00 C+0 HETATM 42 C UNK 0 2.906 -0.288 -0.150 0.00 0.00 C+0 HETATM 43 O UNK 0 2.817 -0.990 -1.173 0.00 0.00 O+0 HETATM 44 N UNK 0 4.131 -0.189 0.526 0.00 0.00 N+0 HETATM 45 C UNK 0 5.317 -0.915 0.072 0.00 0.00 C+0 HETATM 46 C UNK 0 6.086 -0.073 -0.935 0.00 0.00 C+0 HETATM 47 O UNK 0 7.205 -0.781 -1.336 0.00 0.00 O+0 HETATM 48 C UNK 0 6.071 -1.368 1.224 0.00 0.00 C+0 HETATM 49 O UNK 0 5.671 -1.086 2.388 0.00 0.00 O+0 HETATM 50 N UNK 0 7.264 -2.126 1.070 0.00 0.00 N+0 HETATM 51 C UNK 0 7.998 -2.555 2.276 0.00 0.00 C+0 HETATM 52 C UNK 0 8.707 -3.841 2.095 0.00 0.00 C+0 HETATM 53 O UNK 0 7.934 -4.857 2.064 0.00 0.00 O+0 HETATM 54 N UNK 0 10.065 -4.074 1.958 0.00 0.00 N+0 HETATM 55 C UNK 0 11.034 -3.623 0.988 0.00 0.00 C+0 HETATM 56 C UNK 0 10.457 -2.928 -0.190 0.00 0.00 C+0 HETATM 57 C UNK 0 12.204 -2.979 1.618 0.00 0.00 C+0 HETATM 58 O UNK 0 12.435 -3.471 2.813 0.00 0.00 O+0 HETATM 59 N UNK 0 13.076 -1.993 1.201 0.00 0.00 N+0 HETATM 60 C UNK 0 12.937 -0.576 0.982 0.00 0.00 C+0 HETATM 61 C UNK 0 12.619 -0.171 -0.430 0.00 0.00 C+0 HETATM 62 C UNK 0 13.746 -0.662 -1.343 0.00 0.00 C+0 HETATM 63 C UNK 0 13.449 -0.311 -2.784 0.00 0.00 C+0 HETATM 64 N UNK 0 14.749 -0.038 -3.332 0.00 0.00 N+0 HETATM 65 C UNK 0 15.581 0.224 -2.408 0.00 0.00 C+0 HETATM 66 N UNK 0 16.965 0.545 -2.579 0.00 0.00 N+0 HETATM 67 N UNK 0 14.941 0.163 -1.136 0.00 0.00 N+0 HETATM 68 C UNK 0 12.193 0.167 2.033 0.00 0.00 C+0 HETATM 69 O UNK 0 12.269 -0.508 3.163 0.00 0.00 O+0 HETATM 70 N UNK 0 11.486 1.346 2.078 0.00 0.00 N+0 HETATM 71 C UNK 0 10.217 1.874 1.734 0.00 0.00 C+0 HETATM 72 C UNK 0 10.086 2.908 0.701 0.00 0.00 C+0 HETATM 73 C UNK 0 10.946 4.105 1.102 0.00 0.00 C+0 HETATM 74 C UNK 0 10.054 2.594 -0.716 0.00 0.00 C+0 HETATM 75 C UNK 0 9.895 3.920 -1.489 0.00 0.00 C+0 HETATM 76 C UNK 0 9.082 0.874 1.698 0.00 0.00 C+0 HETATM 77 O UNK 0 8.015 1.519 1.366 0.00 0.00 O+0 HETATM 78 O UNK 0 9.067 -0.399 1.936 0.00 0.00 O+0 HETATM 79 C UNK 0 8.906 -1.443 2.762 0.00 0.00 C+0 HETATM 80 C UNK 0 8.531 -1.121 4.197 0.00 0.00 C+0 HETATM 81 C UNK 0 1.490 0.395 1.798 0.00 0.00 C+0 HETATM 82 C UNK 0 0.704 1.614 2.237 0.00 0.00 C+0 HETATM 83 C UNK 0 0.899 -0.804 2.423 0.00 0.00 C+0 HETATM 84 C UNK 0 1.590 -2.103 2.264 0.00 0.00 C+0 HETATM 85 C UNK 0 -0.952 0.377 -3.046 0.00 0.00 C+0 HETATM 86 C UNK 0 -0.288 -0.887 -3.404 0.00 0.00 C+0 HETATM 87 C UNK 0 -0.242 1.638 -3.434 0.00 0.00 C+0 HETATM 88 C UNK 0 0.461 1.500 -4.772 0.00 0.00 C+0 HETATM 89 H UNK 0 -13.577 3.400 2.937 0.00 0.00 H+0 HETATM 90 H UNK 0 -13.183 4.052 4.516 0.00 0.00 H+0 HETATM 91 H UNK 0 -12.990 2.301 4.321 0.00 0.00 H+0 HETATM 92 H UNK 0 -10.760 2.723 3.906 0.00 0.00 H+0 HETATM 93 H UNK 0 -11.119 4.457 3.708 0.00 0.00 H+0 HETATM 94 H UNK 0 -10.194 3.817 1.733 0.00 0.00 H+0 HETATM 95 H UNK 0 -11.606 5.142 0.592 0.00 0.00 H+0 HETATM 96 H UNK 0 -12.943 3.969 0.696 0.00 0.00 H+0 HETATM 97 H UNK 0 -12.685 5.059 2.062 0.00 0.00 H+0 HETATM 98 H UNK 0 -11.165 2.250 0.110 0.00 0.00 H+0 HETATM 99 H UNK 0 -13.085 1.297 2.251 0.00 0.00 H+0 HETATM 100 H UNK 0 -14.711 -0.367 1.183 0.00 0.00 H+0 HETATM 101 H UNK 0 -14.953 0.738 -1.695 0.00 0.00 H+0 HETATM 102 H UNK 0 -15.533 1.667 -0.296 0.00 0.00 H+0 HETATM 103 H UNK 0 -17.549 0.835 0.972 0.00 0.00 H+0 HETATM 104 H UNK 0 -19.625 -0.467 0.766 0.00 0.00 H+0 HETATM 105 H UNK 0 -19.903 -2.164 -0.996 0.00 0.00 H+0 HETATM 106 H UNK 0 -18.044 -2.553 -2.606 0.00 0.00 H+0 HETATM 107 H UNK 0 -15.967 -1.234 -2.387 0.00 0.00 H+0 HETATM 108 H UNK 0 -13.733 -1.096 -1.496 0.00 0.00 H+0 HETATM 109 H UNK 0 -12.308 -1.569 0.621 0.00 0.00 H+0 HETATM 110 H UNK 0 -13.662 -2.788 0.899 0.00 0.00 H+0 HETATM 111 H UNK 0 -12.598 -2.828 -0.590 0.00 0.00 H+0 HETATM 112 H UNK 0 -9.084 1.553 -0.054 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.417 0.390 2.039 0.00 0.00 H+0 HETATM 114 H UNK 0 -7.620 -1.893 1.615 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.101 -1.282 2.384 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.048 -2.723 0.244 0.00 0.00 H+0 HETATM 117 H UNK 0 -5.569 -1.174 0.754 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.915 -0.446 -2.182 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.476 -2.923 -1.050 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.139 -2.875 -1.689 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.610 -3.741 -3.288 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.663 -2.177 -3.390 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.847 -1.605 -6.189 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.155 -1.951 -5.708 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.476 -1.501 -1.837 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.181 1.490 -1.686 0.00 0.00 H+0 HETATM 127 H UNK 0 0.951 0.131 -1.594 0.00 0.00 H+0 HETATM 128 H UNK 0 2.015 1.576 0.223 0.00 0.00 H+0 HETATM 129 H UNK 0 4.295 0.391 1.386 0.00 0.00 H+0 HETATM 130 H UNK 0 4.943 -1.781 -0.519 0.00 0.00 H+0 HETATM 131 H UNK 0 6.246 0.954 -0.636 0.00 0.00 H+0 HETATM 132 H UNK 0 5.418 -0.055 -1.847 0.00 0.00 H+0 HETATM 133 H UNK 0 7.719 -0.328 -2.062 0.00 0.00 H+0 HETATM 134 H UNK 0 7.647 -2.415 0.171 0.00 0.00 H+0 HETATM 135 H UNK 0 7.207 -2.607 3.053 0.00 0.00 H+0 HETATM 136 H UNK 0 10.512 -4.717 2.702 0.00 0.00 H+0 HETATM 137 H UNK 0 11.388 -4.632 0.522 0.00 0.00 H+0 HETATM 138 H UNK 0 9.650 -3.622 -0.589 0.00 0.00 H+0 HETATM 139 H UNK 0 9.964 -1.978 -0.027 0.00 0.00 H+0 HETATM 140 H UNK 0 11.195 -2.882 -1.053 0.00 0.00 H+0 HETATM 141 H UNK 0 14.088 -2.384 0.995 0.00 0.00 H+0 HETATM 142 H UNK 0 14.036 -0.175 1.038 0.00 0.00 H+0 HETATM 143 H UNK 0 11.629 -0.377 -0.793 0.00 0.00 H+0 HETATM 144 H UNK 0 12.742 0.968 -0.528 0.00 0.00 H+0 HETATM 145 H UNK 0 14.039 -1.694 -1.175 0.00 0.00 H+0 HETATM 146 H UNK 0 12.729 0.510 -2.906 0.00 0.00 H+0 HETATM 147 H UNK 0 13.057 -1.264 -3.250 0.00 0.00 H+0 HETATM 148 H UNK 0 17.609 0.625 -1.778 0.00 0.00 H+0 HETATM 149 H UNK 0 17.365 0.708 -3.532 0.00 0.00 H+0 HETATM 150 H UNK 0 15.287 0.631 -0.272 0.00 0.00 H+0 HETATM 151 H UNK 0 12.106 2.144 2.561 0.00 0.00 H+0 HETATM 152 H UNK 0 9.873 2.458 2.686 0.00 0.00 H+0 HETATM 153 H UNK 0 9.014 3.356 0.904 0.00 0.00 H+0 HETATM 154 H UNK 0 10.575 4.447 2.088 0.00 0.00 H+0 HETATM 155 H UNK 0 10.821 4.975 0.422 0.00 0.00 H+0 HETATM 156 H UNK 0 12.013 3.835 1.234 0.00 0.00 H+0 HETATM 157 H UNK 0 10.874 2.001 -1.154 0.00 0.00 H+0 HETATM 158 H UNK 0 9.121 2.027 -1.022 0.00 0.00 H+0 HETATM 159 H UNK 0 9.043 4.468 -1.061 0.00 0.00 H+0 HETATM 160 H UNK 0 9.632 3.680 -2.539 0.00 0.00 H+0 HETATM 161 H UNK 0 10.852 4.434 -1.500 0.00 0.00 H+0 HETATM 162 H UNK 0 9.913 -1.951 2.891 0.00 0.00 H+0 HETATM 163 H UNK 0 7.450 -1.136 4.393 0.00 0.00 H+0 HETATM 164 H UNK 0 8.987 -1.823 4.933 0.00 0.00 H+0 HETATM 165 H UNK 0 8.916 -0.090 4.461 0.00 0.00 H+0 HETATM 166 H UNK 0 2.519 0.521 2.243 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.180 1.312 2.806 0.00 0.00 H+0 HETATM 168 H UNK 0 0.486 2.302 1.414 0.00 0.00 H+0 HETATM 169 H UNK 0 1.337 2.191 3.014 0.00 0.00 H+0 HETATM 170 H UNK 0 0.933 -0.575 3.551 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.208 -0.935 2.280 0.00 0.00 H+0 HETATM 172 H UNK 0 1.797 -2.548 3.279 0.00 0.00 H+0 HETATM 173 H UNK 0 0.975 -2.877 1.753 0.00 0.00 H+0 HETATM 174 H UNK 0 2.541 -2.032 1.743 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.845 0.405 -3.859 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.315 -1.656 -2.591 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.756 -1.429 -4.282 0.00 0.00 H+0 HETATM 178 H UNK 0 0.778 -0.788 -3.734 0.00 0.00 H+0 HETATM 179 H UNK 0 0.470 1.955 -2.689 0.00 0.00 H+0 HETATM 180 H UNK 0 -0.999 2.482 -3.496 0.00 0.00 H+0 HETATM 181 H UNK 0 0.518 2.492 -5.222 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.122 0.764 -5.369 0.00 0.00 H+0 HETATM 183 H UNK 0 1.458 1.117 -4.582 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 1 3 92 93 CONECT 3 2 4 5 94 CONECT 4 3 95 96 97 CONECT 5 3 6 19 98 CONECT 6 5 7 99 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 100 CONECT 10 9 11 101 102 CONECT 11 10 12 16 CONECT 12 11 13 103 CONECT 13 12 14 104 CONECT 14 13 15 105 CONECT 15 14 16 106 CONECT 16 15 11 107 CONECT 17 9 18 108 CONECT 18 17 109 110 111 CONECT 19 5 20 21 CONECT 20 19 CONECT 21 19 22 112 CONECT 22 21 23 25 113 CONECT 23 22 24 114 115 CONECT 24 23 116 CONECT 25 22 26 27 CONECT 26 25 CONECT 27 25 28 117 CONECT 28 27 29 34 118 CONECT 29 28 30 119 120 CONECT 30 29 31 121 122 CONECT 31 30 32 33 CONECT 32 31 123 124 CONECT 33 31 CONECT 34 28 35 36 CONECT 35 34 CONECT 36 34 37 125 CONECT 37 36 38 85 126 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 127 CONECT 41 40 42 81 128 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 129 CONECT 45 44 46 48 130 CONECT 46 45 47 131 132 CONECT 47 46 133 CONECT 48 45 49 50 CONECT 49 48 CONECT 50 48 51 134 CONECT 51 50 52 79 135 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 136 CONECT 55 54 56 57 137 CONECT 56 55 138 139 140 CONECT 57 55 58 59 CONECT 58 57 CONECT 59 57 60 141 CONECT 60 59 61 68 142 CONECT 61 60 62 143 144 CONECT 62 61 63 67 145 CONECT 63 62 64 146 147 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 148 149 CONECT 67 65 62 150 CONECT 68 60 69 70 CONECT 69 68 CONECT 70 68 71 151 CONECT 71 70 72 76 152 CONECT 72 71 73 74 153 CONECT 73 72 154 155 156 CONECT 74 72 75 157 158 CONECT 75 74 159 160 161 CONECT 76 71 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 80 51 162 CONECT 80 79 163 164 165 CONECT 81 41 82 83 166 CONECT 82 81 167 168 169 CONECT 83 81 84 170 171 CONECT 84 83 172 173 174 CONECT 85 37 86 87 175 CONECT 86 85 176 177 178 CONECT 87 85 88 179 180 CONECT 88 87 181 182 183 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 2 CONECT 93 2 CONECT 94 3 CONECT 95 4 CONECT 96 4 CONECT 97 4 CONECT 98 5 CONECT 99 6 CONECT 100 9 CONECT 101 10 CONECT 102 10 CONECT 103 12 CONECT 104 13 CONECT 105 14 CONECT 106 15 CONECT 107 16 CONECT 108 17 CONECT 109 18 CONECT 110 18 CONECT 111 18 CONECT 112 21 CONECT 113 22 CONECT 114 23 CONECT 115 23 CONECT 116 24 CONECT 117 27 CONECT 118 28 CONECT 119 29 CONECT 120 29 CONECT 121 30 CONECT 122 30 CONECT 123 32 CONECT 124 32 CONECT 125 36 CONECT 126 37 CONECT 127 40 CONECT 128 41 CONECT 129 44 CONECT 130 45 CONECT 131 46 CONECT 132 46 CONECT 133 47 CONECT 134 50 CONECT 135 51 CONECT 136 54 CONECT 137 55 CONECT 138 56 CONECT 139 56 CONECT 140 56 CONECT 141 59 CONECT 142 60 CONECT 143 61 CONECT 144 61 CONECT 145 62 CONECT 146 63 CONECT 147 63 CONECT 148 66 CONECT 149 66 CONECT 150 67 CONECT 151 70 CONECT 152 71 CONECT 153 72 CONECT 154 73 CONECT 155 73 CONECT 156 73 CONECT 157 74 CONECT 158 74 CONECT 159 75 CONECT 160 75 CONECT 161 75 CONECT 162 79 CONECT 163 80 CONECT 164 80 CONECT 165 80 CONECT 166 81 CONECT 167 82 CONECT 168 82 CONECT 169 82 CONECT 170 83 CONECT 171 83 CONECT 172 84 CONECT 173 84 CONECT 174 84 CONECT 175 85 CONECT 176 86 CONECT 177 86 CONECT 178 86 CONECT 179 87 CONECT 180 87 CONECT 181 88 CONECT 182 88 CONECT 183 88 MASTER 0 0 0 0 0 0 0 0 183 0 370 0 END SMILES for NP0013640 (Teixobactin)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([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)O[C@@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@]1([H])N([H])C(=NC1([H])[H])N([H])[H])C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([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] INCHI for NP0013640 (Teixobactin)InChI=1S/C58H95N15O15/c1-12-28(5)42(70-49(79)37(61-11)23-34-19-17-16-18-20-34)53(83)67-39(26-74)51(81)65-36(21-22-41(59)76)48(78)69-44(30(7)14-3)55(85)71-43(29(6)13-2)54(84)68-40(27-75)52(82)73-46-33(10)88-57(87)45(31(8)15-4)72-50(80)38(24-35-25-62-58(60)64-35)66-47(77)32(9)63-56(46)86/h16-20,28-33,35-40,42-46,61,74-75H,12-15,21-27H2,1-11H3,(H2,59,76)(H,63,86)(H,65,81)(H,66,77)(H,67,83)(H,68,84)(H,69,78)(H,70,79)(H,71,85)(H,72,80)(H,73,82)(H3,60,62,64)/t28-,29-,30+,31-,32-,33-,35-,36+,37+,38-,39-,40-,42-,43-,44+,45-,46+/m0/s1 3D Structure for NP0013640 (Teixobactin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H95N15O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1242.4880 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1241.71321 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-N-[(1R,2R)-1-{[(2S)-1-{[(1S)-1-{[(3S,6S,9S,12R,13S)-6-{[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl}-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]-2-[(2S)-3-hydroxy-2-[(2S,3S)-3-methyl-2-[(2R)-2-(methylamino)-3-phenylpropanamido]pentanamido]propanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-N-[(1R,2R)-1-{[(2S)-1-{[(1S)-1-{[(3S,6S,9S,12R,13S)-6-{[(4S)-2-amino-4,5-dihydro-3H-imidazol-4-yl]methyl}-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]-2-[(2S)-3-hydroxy-2-[(2S,3S)-3-methyl-2-[(2R)-2-(methylamino)-3-phenylpropanamido]pentanamido]propanamido]pentanediamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H]1[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](C[C@H]2CN=C(N)N2)NC(=O)[C@H](C)NC1=O)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H95N15O15/c1-12-28(5)42(70-49(79)37(61-11)23-34-19-17-16-18-20-34)53(83)67-39(26-74)51(81)65-36(21-22-41(59)76)48(78)69-44(30(7)14-3)55(85)71-43(29(6)13-2)54(84)68-40(27-75)52(82)73-46-33(10)88-57(87)45(31(8)15-4)72-50(80)38(24-35-25-62-58(60)64-35)66-47(77)32(9)63-56(46)86/h16-20,28-33,35-40,42-46,61,74-75H,12-15,21-27H2,1-11H3,(H2,59,76)(H,63,86)(H,65,81)(H,66,77)(H,67,83)(H,68,84)(H,69,78)(H,70,79)(H,71,85)(H,72,80)(H,73,82)(H3,60,62,64)/t28-,29-,30+,31-,32-,33-,35-,36+,37+,38-,39-,40-,42-,43-,44+,45-,46+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LMBFAGIMSUYTBN-IIRRRCHSSA-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 | NPA013751 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 76789515 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101884941 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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