Showing NP-Card for Polymyxin E7 (NP0003850)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:24:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003850 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Polymyxin E7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Polymyxin E7 is found in Bacillus. Polymyxin E7 was first documented in 2001 (PMID: 11560379). Based on a literature review very few articles have been published on N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12,15-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-7-methyloctanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003850 (Polymyxin E7)
Mrv1652307012117493D
182182 0 0 0 0 999 V2000
17.4500 -1.3784 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4707 0.0190 0.4296 C 0 0 1 0 0 0 0 0 0 0 0 0
18.3354 0.8200 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1492 0.6486 0.6271 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2479 0.8258 -0.5241 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7826 -0.3797 -1.2569 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8503 -0.0032 -2.3853 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6400 0.7203 -1.9273 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7724 -0.0721 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0826 -1.3084 -0.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6998 0.5001 -0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6627 0.1816 0.4720 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6139 1.0152 1.7397 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9453 0.7601 2.4621 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0728 1.1423 1.6578 N 0 0 2 0 0 0 0 0 0 0 0 0
8.3196 0.0413 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2726 -0.5903 -1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1561 0.5995 0.3978 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8816 0.4045 -0.2422 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7821 0.5840 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0986 1.2943 1.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 0.0195 0.6198 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3868 0.0450 1.4220 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4373 0.8448 2.6777 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3138 0.3584 3.7776 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2538 1.3751 4.8642 N 0 0 2 0 0 0 0 0 0 0 0 0
1.0987 0.1139 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0955 0.2298 -0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1634 0.0501 1.3653 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 0.1109 0.6996 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0620 1.4532 1.1337 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5821 2.1230 -0.1082 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3921 3.2979 0.1530 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6908 3.5179 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0979 4.6980 -0.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5746 2.4201 -0.8530 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6178 2.8496 -1.8334 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7820 3.5985 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0430 1.7098 -2.5580 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9667 1.4582 0.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4375 1.4834 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5164 1.3990 2.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7678 1.5774 2.0612 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9098 2.8032 2.9566 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7284 4.0262 2.0998 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8157 5.2647 2.8426 N 0 0 1 0 0 0 0 0 0 0 0 0
-7.7789 0.4537 3.0288 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9315 -0.2544 3.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0970 -0.6091 4.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9995 -0.6506 2.3337 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2952 -0.4805 3.1476 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4797 -0.8356 2.3342 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4579 -2.2144 1.8925 N 0 0 2 0 0 0 0 0 0 0 0 0
-9.7743 -2.0015 1.9051 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4515 -2.5279 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1288 -3.5680 0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4357 -2.0906 -0.3232 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8062 -0.8877 -1.0967 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0293 -1.0089 -1.9358 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3289 -1.2902 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1602 0.2312 -2.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1100 -2.0067 0.2644 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9196 -2.6443 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4537 -3.4027 0.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 -2.6527 -1.1731 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5689 -2.1018 -2.4240 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7153 -2.1576 -3.6515 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5611 -1.4113 -4.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6187 -3.5581 -4.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2434 -3.8570 -1.2456 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0385 -4.0961 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8838 -5.2763 -0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4604 -2.3889 -1.4961 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.3622 -1.0235 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4740 -0.6506 1.5646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7116 1.4667 -1.3543 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6806 2.8667 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7228 1.3396 -2.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2127 -1.9934 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7624 -1.5086 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5041 -1.9180 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0535 0.0656 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8052 1.0513 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6956 1.7279 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2457 0.2215 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6246 0.0283 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2765 1.6511 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6535 1.5589 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3131 1.3465 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6815 -0.8169 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3385 -1.1589 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6078 -0.9473 -2.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3892 0.6533 -3.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0316 0.9172 -2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8970 1.6935 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5739 1.6081 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8711 -0.8923 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5874 2.0919 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7844 0.7709 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0390 -0.3395 2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9402 1.2857 3.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8198 0.4045 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4375 2.0822 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1749 1.1732 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7967 -0.5445 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 -0.5787 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4230 -1.0599 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7188 1.8955 2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3826 0.9919 3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8112 -0.5710 4.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3260 0.1188 3.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5183 2.2942 4.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0518 1.1486 5.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1455 -0.0564 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2671 0.1273 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3024 2.1255 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0981 1.3545 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9713 4.0161 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8112 1.8709 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1733 3.5306 -2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5340 2.9502 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4609 4.4646 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6302 1.4695 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1550 2.7355 3.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9145 2.7787 3.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6003 4.0154 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7819 3.9027 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7713 5.4041 3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0553 5.3479 3.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8410 0.2253 3.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.2196 -1.1638 4.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3265 0.5822 3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5970 -0.1630 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0957 -1.2954 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0028 -3.8548 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1021 -1.5960 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9363 -3.4100 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4602 -4.7555 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0676 -2.9519 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7433 1.2650 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7053 3.1520 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2778 3.5841 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0101 2.9578 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3889 2.0377 -2.1176 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
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4 5 1 0 0 0 0
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13103 1 0 0 0 0
14104 1 0 0 0 0
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15107 1 0 0 0 0
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26116 1 0 0 0 0
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30119 1 6 0 0 0
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81181 1 0 0 0 0
82182 1 0 0 0 0
M END
3D MOL for NP0003850 (Polymyxin E7)
RDKit 3D
182182 0 0 0 0 0 0 0 0999 V2000
17.4500 -1.3784 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4707 0.0190 0.4296 C 0 0 1 0 0 0 0 0 0 0 0 0
18.3354 0.8200 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1492 0.6486 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2479 0.8258 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7826 -0.3797 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8503 -0.0032 -2.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6400 0.7203 -1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7724 -0.0721 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0826 -1.3084 -0.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6998 0.5001 -0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6627 0.1816 0.4720 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6139 1.0152 1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9453 0.7601 2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0728 1.1423 1.6578 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3196 0.0413 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2726 -0.5903 -1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1561 0.5995 0.3978 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8816 0.4045 -0.2422 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7821 0.5840 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0986 1.2943 1.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
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81181 1 0
82182 1 0
M END
3D SDF for NP0003850 (Polymyxin E7)
Mrv1652307012117493D
182182 0 0 0 0 999 V2000
17.4500 -1.3784 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4707 0.0190 0.4296 C 0 0 1 0 0 0 0 0 0 0 0 0
18.3354 0.8200 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1492 0.6486 0.6271 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2479 0.8258 -0.5241 C 0 0 2 0 0 0 0 0 0 0 0 0
14.7826 -0.3797 -1.2569 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8503 -0.0032 -2.3853 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6400 0.7203 -1.9273 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7724 -0.0721 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0826 -1.3084 -0.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6998 0.5001 -0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6627 0.1816 0.4720 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6139 1.0152 1.7397 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9453 0.7601 2.4621 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0728 1.1423 1.6578 N 0 0 2 0 0 0 0 0 0 0 0 0
8.3196 0.0413 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2726 -0.5903 -1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1561 0.5995 0.3978 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8816 0.4045 -0.2422 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7821 0.5840 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0986 1.2943 1.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 0.0195 0.6198 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3868 0.0450 1.4220 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4373 0.8448 2.6777 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3138 0.3584 3.7776 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2538 1.3751 4.8642 N 0 0 2 0 0 0 0 0 0 0 0 0
1.0987 0.1139 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6806 2.8667 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7228 1.3396 -2.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2127 -1.9934 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7624 -1.5086 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5041 -1.9180 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0535 0.0656 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8052 1.0513 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6956 1.7279 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2457 0.2215 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6246 0.0283 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2765 1.6511 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6535 1.5589 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3131 1.3465 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6815 -0.8169 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3385 -1.1589 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6078 -0.9473 -2.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3892 0.6533 -3.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0316 0.9172 -2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8970 1.6935 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5739 1.6081 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8711 -0.8923 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5874 2.0919 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7844 0.7709 2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0390 -0.3395 2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9402 1.2857 3.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8198 0.4045 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4375 2.0822 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1749 1.1732 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7967 -0.5445 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 -0.5787 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4230 -1.0599 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7188 1.8955 2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3826 0.9919 3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8112 -0.5710 4.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3260 0.1188 3.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5183 2.2942 4.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0518 1.1486 5.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1455 -0.0564 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2671 0.1273 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3024 2.1255 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8116 1.2299 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0981 1.3545 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6596 2.3995 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9713 4.0161 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8112 1.8709 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1733 3.5306 -2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3302 4.0164 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5340 2.9502 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4609 4.4646 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1730 1.8937 -3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8174 0.4189 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6302 1.4695 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1550 2.7355 3.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9145 2.7787 3.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6003 4.0154 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7819 3.9027 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7713 5.4041 3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0553 5.3479 3.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8410 0.2253 3.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0964 0.0817 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2196 -1.1638 4.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3265 0.5822 3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5970 -0.1630 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4296 -0.7133 2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1255 -2.3881 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6059 -2.8680 2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8831 -2.7139 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3412 -2.9208 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8048 0.0526 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9697 -0.7074 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8918 -1.8466 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7347 -2.3101 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2270 -1.1132 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1053 -0.5850 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2998 0.3043 -3.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0673 0.0565 -3.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1904 1.1473 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0957 -1.2954 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2549 -1.7960 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5680 -2.5198 -2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7618 -0.9687 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7750 -1.6309 -3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1242 -1.5404 -5.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5366 -1.9357 -4.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7190 -0.3707 -4.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7311 -4.1053 -3.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5709 -4.0916 -3.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6525 -3.5246 -5.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6171 -4.6148 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 -3.8548 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1021 -1.5960 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4921 -1.8965 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6959 -2.8454 -3.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7764 -4.0943 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9363 -3.4100 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4602 -4.7555 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0676 -2.9519 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7433 1.2650 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7053 3.1520 -0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2778 3.5841 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0101 2.9578 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3889 2.0377 -2.1176 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
12 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 2 0 0 0 0
27 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
32 33 1 0 0 0 0
33 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
37 39 1 0 0 0 0
36 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
43 47 1 0 0 0 0
47 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 1 0 0 0 0
50 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
57 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
65 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
73 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
19 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
78 30 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
2 86 1 1 0 0 0
3 87 1 0 0 0 0
3 88 1 0 0 0 0
3 89 1 0 0 0 0
4 90 1 0 0 0 0
4 91 1 0 0 0 0
5 92 1 0 0 0 0
5 93 1 0 0 0 0
6 94 1 0 0 0 0
6 95 1 0 0 0 0
7 96 1 0 0 0 0
7 97 1 0 0 0 0
8 98 1 0 0 0 0
8 99 1 0 0 0 0
11100 1 0 0 0 0
12101 1 1 0 0 0
13102 1 0 0 0 0
13103 1 0 0 0 0
14104 1 0 0 0 0
14105 1 0 0 0 0
15106 1 0 0 0 0
15107 1 0 0 0 0
18108 1 0 0 0 0
19109 1 6 0 0 0
22110 1 0 0 0 0
23111 1 1 0 0 0
24112 1 0 0 0 0
24113 1 0 0 0 0
25114 1 0 0 0 0
25115 1 0 0 0 0
26116 1 0 0 0 0
26117 1 0 0 0 0
29118 1 0 0 0 0
30119 1 6 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
32122 1 0 0 0 0
32123 1 0 0 0 0
33124 1 0 0 0 0
36125 1 6 0 0 0
37126 1 6 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
38129 1 0 0 0 0
39130 1 0 0 0 0
40131 1 0 0 0 0
43132 1 6 0 0 0
44133 1 0 0 0 0
44134 1 0 0 0 0
45135 1 0 0 0 0
45136 1 0 0 0 0
46137 1 0 0 0 0
46138 1 0 0 0 0
47139 1 0 0 0 0
50140 1 6 0 0 0
51141 1 0 0 0 0
51142 1 0 0 0 0
52143 1 0 0 0 0
52144 1 0 0 0 0
53145 1 0 0 0 0
53146 1 0 0 0 0
54147 1 0 0 0 0
57148 1 6 0 0 0
58149 1 0 0 0 0
58150 1 0 0 0 0
59151 1 6 0 0 0
60152 1 0 0 0 0
60153 1 0 0 0 0
60154 1 0 0 0 0
61155 1 0 0 0 0
61156 1 0 0 0 0
61157 1 0 0 0 0
62158 1 0 0 0 0
65159 1 1 0 0 0
66160 1 0 0 0 0
66161 1 0 0 0 0
67162 1 1 0 0 0
68163 1 0 0 0 0
68164 1 0 0 0 0
68165 1 0 0 0 0
69166 1 0 0 0 0
69167 1 0 0 0 0
69168 1 0 0 0 0
70169 1 0 0 0 0
73170 1 1 0 0 0
74171 1 0 0 0 0
74172 1 0 0 0 0
75173 1 0 0 0 0
75174 1 0 0 0 0
76175 1 0 0 0 0
76176 1 0 0 0 0
77177 1 0 0 0 0
80178 1 6 0 0 0
81179 1 0 0 0 0
81180 1 0 0 0 0
81181 1 0 0 0 0
82182 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003850
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C1([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H100N16O13/c1-28(2)12-10-9-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-29(3)4)67-51(80)40(27-30(5)6)66-46(75)35(16-22-56)61-47(38)76/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77)/t31-,32+,33-,34-,35+,36-,37-,38+,39+,40-,42-,43+/m0/s1
> <INCHI_KEY>
IEGKXZISTLHOJK-UHFFFAOYSA-N
> <FORMULA>
C53H100N16O13
> <MOLECULAR_WEIGHT>
1169.482
> <EXACT_MASS>
1168.765577344
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
127.73766115194866
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(1S)-3-amino-1-{[(1R,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-3-[(1S)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-7-methyloctanamide
> <ALOGPS_LOGP>
-1.12
> <JCHEM_LOGP>
-7.6513868193333305
> <ALOGPS_LOGS>
-3.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
12.05230181917264
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.587442068723837
> <JCHEM_PKA_STRONGEST_BASIC>
10.230642312738311
> <JCHEM_POLAR_SURFACE_AREA>
490.6599999999998
> <JCHEM_REFRACTIVITY>
302.2701000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.54e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-3-amino-1-{[(1R,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-3-[(1S)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-7-methyloctanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003850 (Polymyxin E7)
RDKit 3D
182182 0 0 0 0 0 0 0 0999 V2000
17.4500 -1.3784 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4707 0.0190 0.4296 C 0 0 1 0 0 0 0 0 0 0 0 0
18.3354 0.8200 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1492 0.6486 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2479 0.8258 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7826 -0.3797 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8503 -0.0032 -2.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6400 0.7203 -1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7724 -0.0721 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0826 -1.3084 -0.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6998 0.5001 -0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6627 0.1816 0.4720 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6139 1.0152 1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9453 0.7601 2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0728 1.1423 1.6578 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3196 0.0413 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2726 -0.5903 -1.2281 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1561 0.5995 0.3978 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8816 0.4045 -0.2422 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7821 0.5840 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0986 1.2943 1.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 0.0195 0.6198 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3868 0.0450 1.4220 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4373 0.8448 2.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3138 0.3584 3.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2538 1.3751 4.8642 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0987 0.1139 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0955 0.2298 -0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1634 0.0501 1.3653 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 0.1109 0.6996 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0620 1.4532 1.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5821 2.1230 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3921 3.2979 0.1530 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6908 3.5179 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0979 4.6980 -0.4527 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5746 2.4201 -0.8530 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6178 2.8496 -1.8334 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7820 3.5985 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0430 1.7098 -2.5580 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9667 1.4582 0.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4375 1.4834 1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5164 1.3990 2.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7678 1.5774 2.0612 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9098 2.8032 2.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7284 4.0262 2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8157 5.2647 2.8426 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7789 0.4537 3.0288 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9315 -0.2544 3.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0970 -0.6091 4.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9995 -0.6506 2.3337 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2952 -0.4805 3.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4797 -0.8356 2.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4579 -2.2144 1.8925 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7743 -2.0015 1.9051 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4515 -2.5279 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1288 -3.5680 0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4357 -2.0906 -0.3232 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8062 -0.8877 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0293 -1.0089 -1.9358 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3289 -1.2902 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1602 0.2312 -2.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1100 -2.0067 0.2644 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9196 -2.6443 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4537 -3.4027 0.9825 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 -2.6527 -1.1731 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5689 -2.1018 -2.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003850 (Polymyxin E7)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 17.450 -1.378 -0.066 0.00 0.00 C+0 HETATM 2 C UNK 0 17.471 0.019 0.430 0.00 0.00 C+0 HETATM 3 C UNK 0 18.335 0.820 -0.545 0.00 0.00 C+0 HETATM 4 C UNK 0 16.149 0.649 0.627 0.00 0.00 C+0 HETATM 5 C UNK 0 15.248 0.826 -0.524 0.00 0.00 C+0 HETATM 6 C UNK 0 14.783 -0.380 -1.257 0.00 0.00 C+0 HETATM 7 C UNK 0 13.850 -0.003 -2.385 0.00 0.00 C+0 HETATM 8 C UNK 0 12.640 0.720 -1.927 0.00 0.00 C+0 HETATM 9 C UNK 0 11.772 -0.072 -1.008 0.00 0.00 C+0 HETATM 10 O UNK 0 12.083 -1.308 -0.812 0.00 0.00 O+0 HETATM 11 N UNK 0 10.700 0.500 -0.409 0.00 0.00 N+0 HETATM 12 C UNK 0 9.663 0.182 0.472 0.00 0.00 C+0 HETATM 13 C UNK 0 9.614 1.015 1.740 0.00 0.00 C+0 HETATM 14 C UNK 0 10.945 0.760 2.462 0.00 0.00 C+0 HETATM 15 N UNK 0 12.073 1.142 1.658 0.00 0.00 N+0 HETATM 16 C UNK 0 8.320 0.041 -0.170 0.00 0.00 C+0 HETATM 17 O UNK 0 8.273 -0.590 -1.228 0.00 0.00 O+0 HETATM 18 N UNK 0 7.156 0.600 0.398 0.00 0.00 N+0 HETATM 19 C UNK 0 5.882 0.405 -0.242 0.00 0.00 C+0 HETATM 20 C UNK 0 4.782 0.584 0.760 0.00 0.00 C+0 HETATM 21 O UNK 0 5.099 1.294 1.742 0.00 0.00 O+0 HETATM 22 N UNK 0 3.529 0.020 0.620 0.00 0.00 N+0 HETATM 23 C UNK 0 2.387 0.045 1.422 0.00 0.00 C+0 HETATM 24 C UNK 0 2.437 0.845 2.678 0.00 0.00 C+0 HETATM 25 C UNK 0 3.314 0.358 3.778 0.00 0.00 C+0 HETATM 26 N UNK 0 3.254 1.375 4.864 0.00 0.00 N+0 HETATM 27 C UNK 0 1.099 0.114 0.708 0.00 0.00 C+0 HETATM 28 O UNK 0 1.095 0.230 -0.537 0.00 0.00 O+0 HETATM 29 N UNK 0 -0.163 0.050 1.365 0.00 0.00 N+0 HETATM 30 C UNK 0 -1.440 0.111 0.700 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.062 1.453 1.134 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.582 2.123 -0.108 0.00 0.00 C+0 HETATM 33 N UNK 0 -3.392 3.298 0.153 0.00 0.00 N+0 HETATM 34 C UNK 0 -4.691 3.518 -0.380 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.098 4.698 -0.453 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.575 2.420 -0.853 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.618 2.850 -1.833 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.782 3.599 -1.279 0.00 0.00 C+0 HETATM 39 O UNK 0 -7.043 1.710 -2.558 0.00 0.00 O+0 HETATM 40 N UNK 0 -5.967 1.458 0.134 0.00 0.00 N+0 HETATM 41 C UNK 0 -6.438 1.483 1.423 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.516 1.399 2.371 0.00 0.00 O+0 HETATM 43 C UNK 0 -7.768 1.577 2.061 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.910 2.803 2.957 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.728 4.026 2.100 0.00 0.00 C+0 HETATM 46 N UNK 0 -7.816 5.265 2.843 0.00 0.00 N+0 HETATM 47 N UNK 0 -7.779 0.454 3.029 0.00 0.00 N+0 HETATM 48 C UNK 0 -8.931 -0.254 3.300 0.00 0.00 C+0 HETATM 49 O UNK 0 -9.097 -0.609 4.529 0.00 0.00 O+0 HETATM 50 C UNK 0 -9.999 -0.651 2.334 0.00 0.00 C+0 HETATM 51 C UNK 0 -11.295 -0.481 3.148 0.00 0.00 C+0 HETATM 52 C UNK 0 -12.480 -0.836 2.334 0.00 0.00 C+0 HETATM 53 N UNK 0 -12.458 -2.214 1.893 0.00 0.00 N+0 HETATM 54 N UNK 0 -9.774 -2.002 1.905 0.00 0.00 N+0 HETATM 55 C UNK 0 -9.451 -2.528 0.662 0.00 0.00 C+0 HETATM 56 O UNK 0 -10.129 -3.568 0.283 0.00 0.00 O+0 HETATM 57 C UNK 0 -8.436 -2.091 -0.323 0.00 0.00 C+0 HETATM 58 C UNK 0 -8.806 -0.888 -1.097 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.029 -1.009 -1.936 0.00 0.00 C+0 HETATM 60 C UNK 0 -11.329 -1.290 -1.278 0.00 0.00 C+0 HETATM 61 C UNK 0 -10.160 0.231 -2.864 0.00 0.00 C+0 HETATM 62 N UNK 0 -7.110 -2.007 0.264 0.00 0.00 N+0 HETATM 63 C UNK 0 -5.920 -2.644 0.006 0.00 0.00 C+0 HETATM 64 O UNK 0 -5.454 -3.403 0.983 0.00 0.00 O+0 HETATM 65 C UNK 0 -5.023 -2.653 -1.173 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.569 -2.102 -2.424 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.715 -2.158 -3.652 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.561 -1.411 -4.729 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.619 -3.558 -4.242 0.00 0.00 C+0 HETATM 70 N UNK 0 -4.243 -3.857 -1.246 0.00 0.00 N+0 HETATM 71 C UNK 0 -3.038 -4.096 -0.546 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.884 -5.276 -0.047 0.00 0.00 O+0 HETATM 73 C UNK 0 -1.914 -3.175 -0.292 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.460 -2.389 -1.496 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.989 -3.347 -2.580 0.00 0.00 C+0 HETATM 76 N UNK 0 0.163 -4.130 -2.089 0.00 0.00 N+0 HETATM 77 N UNK 0 -2.104 -2.380 0.894 0.00 0.00 N+0 HETATM 78 C UNK 0 -2.362 -1.024 1.060 0.00 0.00 C+0 HETATM 79 O UNK 0 -3.474 -0.651 1.565 0.00 0.00 O+0 HETATM 80 C UNK 0 5.712 1.467 -1.354 0.00 0.00 C+0 HETATM 81 C UNK 0 5.681 2.867 -0.776 0.00 0.00 C+0 HETATM 82 O UNK 0 6.723 1.340 -2.303 0.00 0.00 O+0 HETATM 83 H UNK 0 18.213 -1.993 0.517 0.00 0.00 H+0 HETATM 84 H UNK 0 17.762 -1.509 -1.125 0.00 0.00 H+0 HETATM 85 H UNK 0 16.504 -1.918 0.093 0.00 0.00 H+0 HETATM 86 H UNK 0 18.053 0.066 1.396 0.00 0.00 H+0 HETATM 87 H UNK 0 17.805 1.051 -1.476 0.00 0.00 H+0 HETATM 88 H UNK 0 18.696 1.728 0.006 0.00 0.00 H+0 HETATM 89 H UNK 0 19.246 0.222 -0.735 0.00 0.00 H+0 HETATM 90 H UNK 0 15.625 0.028 1.430 0.00 0.00 H+0 HETATM 91 H UNK 0 16.276 1.651 1.141 0.00 0.00 H+0 HETATM 92 H UNK 0 15.653 1.559 -1.274 0.00 0.00 H+0 HETATM 93 H UNK 0 14.313 1.347 -0.118 0.00 0.00 H+0 HETATM 94 H UNK 0 15.681 -0.817 -1.786 0.00 0.00 H+0 HETATM 95 H UNK 0 14.338 -1.159 -0.642 0.00 0.00 H+0 HETATM 96 H UNK 0 13.608 -0.947 -2.946 0.00 0.00 H+0 HETATM 97 H UNK 0 14.389 0.653 -3.114 0.00 0.00 H+0 HETATM 98 H UNK 0 12.032 0.917 -2.883 0.00 0.00 H+0 HETATM 99 H UNK 0 12.897 1.694 -1.473 0.00 0.00 H+0 HETATM 100 H UNK 0 10.574 1.608 -0.708 0.00 0.00 H+0 HETATM 101 H UNK 0 9.871 -0.892 0.835 0.00 0.00 H+0 HETATM 102 H UNK 0 9.587 2.092 1.489 0.00 0.00 H+0 HETATM 103 H UNK 0 8.784 0.771 2.405 0.00 0.00 H+0 HETATM 104 H UNK 0 11.039 -0.340 2.689 0.00 0.00 H+0 HETATM 105 H UNK 0 10.940 1.286 3.418 0.00 0.00 H+0 HETATM 106 H UNK 0 12.820 0.405 1.649 0.00 0.00 H+0 HETATM 107 H UNK 0 12.438 2.082 1.844 0.00 0.00 H+0 HETATM 108 H UNK 0 7.175 1.173 1.294 0.00 0.00 H+0 HETATM 109 H UNK 0 5.797 -0.545 -0.765 0.00 0.00 H+0 HETATM 110 H UNK 0 3.397 -0.579 -0.302 0.00 0.00 H+0 HETATM 111 H UNK 0 2.423 -1.060 1.921 0.00 0.00 H+0 HETATM 112 H UNK 0 2.719 1.896 2.375 0.00 0.00 H+0 HETATM 113 H UNK 0 1.383 0.992 3.074 0.00 0.00 H+0 HETATM 114 H UNK 0 2.811 -0.571 4.271 0.00 0.00 H+0 HETATM 115 H UNK 0 4.326 0.119 3.593 0.00 0.00 H+0 HETATM 116 H UNK 0 3.518 2.294 4.407 0.00 0.00 H+0 HETATM 117 H UNK 0 4.052 1.149 5.490 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.146 -0.056 2.409 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.267 0.127 -0.391 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.302 2.126 1.564 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.812 1.230 1.888 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.098 1.355 -0.714 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.660 2.400 -0.702 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.971 4.016 0.783 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.811 1.871 -1.583 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.173 3.531 -2.628 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.330 4.016 -2.176 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.534 2.950 -0.798 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.461 4.465 -0.715 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.173 1.894 -3.501 0.00 0.00 H+0 HETATM 131 H UNK 0 -5.817 0.419 -0.267 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.630 1.470 1.431 0.00 0.00 H+0 HETATM 133 H UNK 0 -7.155 2.736 3.761 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.915 2.779 3.416 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.600 4.015 1.375 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.782 3.903 1.559 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.771 5.404 3.176 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.055 5.348 3.524 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.841 0.225 3.506 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.096 0.082 1.511 0.00 0.00 H+0 HETATM 141 H UNK 0 -11.220 -1.164 4.013 0.00 0.00 H+0 HETATM 142 H UNK 0 -11.326 0.582 3.511 0.00 0.00 H+0 HETATM 143 H UNK 0 -12.597 -0.163 1.447 0.00 0.00 H+0 HETATM 144 H UNK 0 -13.430 -0.713 2.908 0.00 0.00 H+0 HETATM 145 H UNK 0 -13.126 -2.388 1.123 0.00 0.00 H+0 HETATM 146 H UNK 0 -12.606 -2.868 2.704 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.883 -2.714 2.697 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.341 -2.921 -1.104 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.805 0.053 -0.496 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.970 -0.707 -1.865 0.00 0.00 H+0 HETATM 151 H UNK 0 -9.892 -1.847 -2.702 0.00 0.00 H+0 HETATM 152 H UNK 0 -11.735 -2.310 -1.440 0.00 0.00 H+0 HETATM 153 H UNK 0 -11.227 -1.113 -0.214 0.00 0.00 H+0 HETATM 154 H UNK 0 -12.105 -0.585 -1.722 0.00 0.00 H+0 HETATM 155 H UNK 0 -9.300 0.304 -3.550 0.00 0.00 H+0 HETATM 156 H UNK 0 -11.067 0.057 -3.462 0.00 0.00 H+0 HETATM 157 H UNK 0 -10.190 1.147 -2.253 0.00 0.00 H+0 HETATM 158 H UNK 0 -7.096 -1.295 1.084 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.255 -1.796 -0.866 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.568 -2.520 -2.646 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.762 -0.969 -2.309 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.775 -1.631 -3.579 0.00 0.00 H+0 HETATM 163 H UNK 0 -5.124 -1.540 -5.724 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.537 -1.936 -4.724 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.719 -0.371 -4.427 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.731 -4.105 -3.994 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.571 -4.092 -3.990 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.652 -3.525 -5.379 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.617 -4.615 -1.868 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.003 -3.855 -0.084 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.102 -1.596 -1.833 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.492 -1.897 -1.154 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.696 -2.845 -3.506 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.776 -4.094 -2.763 0.00 0.00 H+0 HETATM 175 H UNK 0 0.936 -3.410 -2.038 0.00 0.00 H+0 HETATM 176 H UNK 0 0.460 -4.755 -2.895 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.068 -2.952 1.805 0.00 0.00 H+0 HETATM 178 H UNK 0 4.743 1.265 -1.844 0.00 0.00 H+0 HETATM 179 H UNK 0 6.705 3.152 -0.475 0.00 0.00 H+0 HETATM 180 H UNK 0 5.278 3.584 -1.550 0.00 0.00 H+0 HETATM 181 H UNK 0 5.010 2.958 0.096 0.00 0.00 H+0 HETATM 182 H UNK 0 7.389 2.038 -2.118 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 4 86 CONECT 3 2 87 88 89 CONECT 4 2 5 90 91 CONECT 5 4 6 92 93 CONECT 6 5 7 94 95 CONECT 7 6 8 96 97 CONECT 8 7 9 98 99 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 100 CONECT 12 11 13 16 101 CONECT 13 12 14 102 103 CONECT 14 13 15 104 105 CONECT 15 14 106 107 CONECT 16 12 17 18 CONECT 17 16 CONECT 18 16 19 108 CONECT 19 18 20 80 109 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 110 CONECT 23 22 24 27 111 CONECT 24 23 25 112 113 CONECT 25 24 26 114 115 CONECT 26 25 116 117 CONECT 27 23 28 29 CONECT 28 27 CONECT 29 27 30 118 CONECT 30 29 31 78 119 CONECT 31 30 32 120 121 CONECT 32 31 33 122 123 CONECT 33 32 34 124 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 40 125 CONECT 37 36 38 39 126 CONECT 38 37 127 128 129 CONECT 39 37 130 CONECT 40 36 41 131 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 47 132 CONECT 44 43 45 133 134 CONECT 45 44 46 135 136 CONECT 46 45 137 138 CONECT 47 43 48 139 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 54 140 CONECT 51 50 52 141 142 CONECT 52 51 53 143 144 CONECT 53 52 145 146 CONECT 54 50 55 147 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 62 148 CONECT 58 57 59 149 150 CONECT 59 58 60 61 151 CONECT 60 59 152 153 154 CONECT 61 59 155 156 157 CONECT 62 57 63 158 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 70 159 CONECT 66 65 67 160 161 CONECT 67 66 68 69 162 CONECT 68 67 163 164 165 CONECT 69 67 166 167 168 CONECT 70 65 71 169 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 77 170 CONECT 74 73 75 171 172 CONECT 75 74 76 173 174 CONECT 76 75 175 176 CONECT 77 73 78 177 CONECT 78 77 79 30 CONECT 79 78 CONECT 80 19 81 82 178 CONECT 81 80 179 180 181 CONECT 82 80 182 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 2 CONECT 87 3 CONECT 88 3 CONECT 89 3 CONECT 90 4 CONECT 91 4 CONECT 92 5 CONECT 93 5 CONECT 94 6 CONECT 95 6 CONECT 96 7 CONECT 97 7 CONECT 98 8 CONECT 99 8 CONECT 100 11 CONECT 101 12 CONECT 102 13 CONECT 103 13 CONECT 104 14 CONECT 105 14 CONECT 106 15 CONECT 107 15 CONECT 108 18 CONECT 109 19 CONECT 110 22 CONECT 111 23 CONECT 112 24 CONECT 113 24 CONECT 114 25 CONECT 115 25 CONECT 116 26 CONECT 117 26 CONECT 118 29 CONECT 119 30 CONECT 120 31 CONECT 121 31 CONECT 122 32 CONECT 123 32 CONECT 124 33 CONECT 125 36 CONECT 126 37 CONECT 127 38 CONECT 128 38 CONECT 129 38 CONECT 130 39 CONECT 131 40 CONECT 132 43 CONECT 133 44 CONECT 134 44 CONECT 135 45 CONECT 136 45 CONECT 137 46 CONECT 138 46 CONECT 139 47 CONECT 140 50 CONECT 141 51 CONECT 142 51 CONECT 143 52 CONECT 144 52 CONECT 145 53 CONECT 146 53 CONECT 147 54 CONECT 148 57 CONECT 149 58 CONECT 150 58 CONECT 151 59 CONECT 152 60 CONECT 153 60 CONECT 154 60 CONECT 155 61 CONECT 156 61 CONECT 157 61 CONECT 158 62 CONECT 159 65 CONECT 160 66 CONECT 161 66 CONECT 162 67 CONECT 163 68 CONECT 164 68 CONECT 165 68 CONECT 166 69 CONECT 167 69 CONECT 168 69 CONECT 169 70 CONECT 170 73 CONECT 171 74 CONECT 172 74 CONECT 173 75 CONECT 174 75 CONECT 175 76 CONECT 176 76 CONECT 177 77 CONECT 178 80 CONECT 179 81 CONECT 180 81 CONECT 181 81 CONECT 182 82 MASTER 0 0 0 0 0 0 0 0 182 0 364 0 END SMILES for NP0003850 (Polymyxin E7)[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C1([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H] INCHI for NP0003850 (Polymyxin E7)InChI=1S/C53H100N16O13/c1-28(2)12-10-9-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-29(3)4)67-51(80)40(27-30(5)6)66-46(75)35(16-22-56)61-47(38)76/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77)/t31-,32+,33-,34-,35+,36-,37-,38+,39+,40-,42-,43+/m0/s1 3D Structure for NP0003850 (Polymyxin E7) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H100N16O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1169.4820 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1168.76558 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(1S)-3-amino-1-{[(1R,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-3-[(1S)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-7-methyloctanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(1S)-3-amino-1-{[(1R,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12R,15S,18R,21R)-6,9,18-tris(2-aminoethyl)-3-[(1S)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-7-methyloctanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CCCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H100N16O13/c1-28(2)12-10-9-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-29(3)4)67-51(80)40(27-30(5)6)66-46(75)35(16-22-56)61-47(38)76/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IEGKXZISTLHOJK-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA013003 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444244 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 73003771 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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