Showing NP-Card for Lobocyclamide A (NP0004388)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:51:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004388 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lobocyclamide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (3S,6R,9R,12S,15S,18S,24R,28S,31E,35R,36aS)-12,15-bis(butan-2-yl)-31-ethylidene-1,4,7,10,13,16,19,22,26,29,35-undecahydroxy-3-(2-hydroxyethyl)-28-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-9,18-bis(2-methylpropyl)-24-pentyl-3H,6H,9H,12H,15H,18H,21H,24H,25H,28H,31H,32H,34H,35H,36H,36aH-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotetratriacontan-32-one belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Lobocyclamide A is found in Lyngbya confervoides. Based on a literature review very few articles have been published on (3S,6R,9R,12S,15S,18S,24R,28S,31E,35R,36aS)-12,15-bis(butan-2-yl)-31-ethylidene-1,4,7,10,13,16,19,22,26,29,35-undecahydroxy-3-(2-hydroxyethyl)-28-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-9,18-bis(2-methylpropyl)-24-pentyl-3H,6H,9H,12H,15H,18H,21H,24H,25H,28H,31H,32H,34H,35H,36H,36aH-pyrrolo[1,2-g]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotetratriacontan-32-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004388 (Lobocyclamide A)
Mrv1652307012117523D
180182 0 0 0 0 999 V2000
4.8205 6.8564 2.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3486 5.5644 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 5.5022 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9956 4.2284 0.4533 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 3.7945 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 3.1671 -1.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7479 4.0095 -2.0057 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1581 3.6707 -3.3497 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9905 4.3816 -3.5837 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9580 3.2955 -1.7327 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2157 1.9178 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2852 1.6159 -2.5951 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4105 0.7921 -1.5034 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8804 -0.0930 -0.4306 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2960 -0.0844 -0.0129 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8188 1.1961 0.5457 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2908 0.9329 0.8966 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9565 2.1461 1.4699 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4115 1.7690 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0533 0.0844 0.7981 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 -0.6636 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 -0.0031 1.4909 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 -2.1168 1.0169 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8394 -2.8906 0.6363 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 -3.8769 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 -3.9627 -1.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6317 -4.7319 -0.6285 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8171 -6.1706 -0.5016 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7036 -6.9681 -1.3494 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5055 -8.4384 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1691 -6.7672 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 -4.3238 -1.8351 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6779 -4.8502 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 -5.0187 -3.5269 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2985 -3.4010 -0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 -3.7211 1.2261 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.1118 -4.7859 3.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1034 -5.4775 2.2269 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9544 -6.8040 3.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 -2.5391 2.0128 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4721 -1.3491 1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7183 -0.2911 1.7332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9207 -0.9857 1.4870 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8567 -1.9310 2.1321 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3105 -1.8017 1.9846 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0277 -0.6114 2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7575 -2.1371 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1551 0.3483 2.0509 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2096 1.5644 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8765 2.5806 2.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6087 1.7365 -0.0213 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0955 2.1356 -0.0371 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6269 2.3463 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1081 3.8308 -3.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7489 4.7968 0.1885 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0965 5.4751 0.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0152 6.7643 1.1023 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1815 5.7451 -1.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2788 6.2987 0.7561 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.7674 8.2111 -0.3761 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4268 7.0881 0.2946 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7823 6.7815 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 7.7728 0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4910 7.4106 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4619 6.7096 3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9778 7.5046 2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8451 4.6638 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 3.4710 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 5.0957 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9229 2.6104 -3.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 4.0488 -4.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 4.7583 -4.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7630 3.8648 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2759 0.1408 -2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3497 1.0688 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6224 -1.1586 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9890 -0.5263 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3880 -0.8334 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6964 2.1010 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3438 1.3082 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8693 0.6155 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3535 0.1117 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5063 2.5345 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0197 2.9235 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9185 2.5858 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4396 0.8525 2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9291 1.5216 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4045 0.8327 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3624 -2.4976 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8226 -2.2939 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7466 -2.7587 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8771 -4.4473 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 -6.3478 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8315 -6.7231 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3568 -7.0676 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4328 -8.6050 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8264 -9.1473 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1194 -8.6001 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5744 -6.4093 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6111 -6.2157 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6547 -7.8038 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3599 -3.5471 -2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1991 -5.6281 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5687 -6.0688 -3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2773 -6.1164 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5354 -7.4000 -2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4008 -3.6886 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7934 -5.7998 3.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1908 -4.2055 3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9076 -4.3597 4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6727 -5.7396 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 -6.5086 4.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9494 -7.2812 2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1446 -7.4001 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4716 -2.6541 3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1232 -0.9234 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6651 -1.9130 3.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 -3.0067 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7576 -2.6884 2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9941 -0.4306 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4442 0.2918 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3922 -0.7936 3.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2945 -3.0885 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2584 0.3001 3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2942 7.4877 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4299 6.3309 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5819 5.4563 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 7.6627 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3419 7.1237 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3341 8.6695 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3577 10.5137 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4630 8.0101 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4544 9.1016 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 4 1 0 0 0 0
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8 9 1 0 0 0 0
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10 11 1 0 0 0 0
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17 18 1 0 0 0 0
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14 20 1 0 0 0 0
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82180 1 0 0 0 0
M END
3D MOL for NP0004388 (Lobocyclamide A)
RDKit 3D
180182 0 0 0 0 0 0 0 0999 V2000
4.8205 6.8564 2.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3486 5.5644 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 5.5022 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9956 4.2284 0.4533 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 3.7945 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 3.1671 -1.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7479 4.0095 -2.0057 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1581 3.6707 -3.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9905 4.3816 -3.5837 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9580 3.2955 -1.7327 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2157 1.9178 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2852 1.6159 -2.5951 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.8188 1.1961 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2908 0.9329 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9565 2.1461 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4115 1.7690 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6779 -4.8502 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7823 6.7815 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 7.7728 0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4910 7.4106 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4619 6.7096 3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8451 4.6638 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 3.4710 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5819 5.4563 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4544 9.1016 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
14 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
27 32 1 0
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35 40 1 0
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44 45 1 0
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84 3 1 0
67 61 1 0
83 78 1 0
1 86 1 0
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1 88 1 0
2 89 1 0
4 90 1 0
7 91 1 6
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15100 1 0
16101 1 0
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17103 1 0
17104 1 0
18105 1 0
18106 1 0
19107 1 0
19108 1 0
19109 1 0
20110 1 0
23111 1 0
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27114 1 1
28115 1 0
28116 1 0
29117 1 6
30118 1 0
30119 1 0
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31121 1 0
31122 1 0
31123 1 0
32124 1 0
35125 1 1
36126 1 6
37127 1 0
37128 1 0
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38130 1 0
38131 1 0
39132 1 0
39133 1 0
39134 1 0
40135 1 0
43136 1 6
44137 1 6
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47145 1 0
48146 1 0
51147 1 6
52148 1 0
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53150 1 1
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74172 1 0
75173 1 0
78174 1 1
79175 1 0
79176 1 0
80177 1 6
81178 1 0
82179 1 0
82180 1 0
M END
3D SDF for NP0004388 (Lobocyclamide A)
Mrv1652307012117523D
180182 0 0 0 0 999 V2000
4.8205 6.8564 2.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3486 5.5644 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 5.5022 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9956 4.2284 0.4533 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 3.7945 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 3.1671 -1.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7479 4.0095 -2.0057 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1581 3.6707 -3.3497 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9905 4.3816 -3.5837 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9580 3.2955 -1.7327 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2157 1.9178 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2852 1.6159 -2.5951 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4105 0.7921 -1.5034 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8804 -0.0930 -0.4306 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2960 -0.0844 -0.0129 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8188 1.1961 0.5457 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2908 0.9329 0.8966 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9565 2.1461 1.4699 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4115 1.7690 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0533 0.0844 0.7981 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 -0.6636 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 -0.0031 1.4909 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 -2.1168 1.0169 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8394 -2.8906 0.6363 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 -3.8769 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 -3.9627 -1.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6317 -4.7319 -0.6285 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8171 -6.1706 -0.5016 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7036 -6.9681 -1.3494 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5055 -8.4384 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1691 -6.7672 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 -4.3238 -1.8351 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6779 -4.8502 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 -5.0187 -3.5269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5021 -5.2566 -1.4661 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.5561 -3.7211 1.2261 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.1034 -5.4775 2.2269 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9544 -6.8040 3.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 -2.5391 2.0128 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4721 -1.3491 1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3105 -1.8017 1.9846 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.8765 2.5806 2.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6087 1.7365 -0.0213 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0955 2.1356 -0.0371 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6269 2.3463 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6081 3.5979 -1.9474 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1081 3.8308 -3.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6400 2.7918 -3.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1421 3.0543 -5.2428 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6660 1.5346 -3.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1586 1.3175 -2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8238 2.6351 -0.8299 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7987 3.5152 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6316 3.2137 -1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7489 4.7968 0.1885 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0965 5.4751 0.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0152 6.7643 1.1023 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2651 7.3754 1.2011 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9031 5.7569 -0.5557 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5215 5.9301 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1815 5.7451 -1.4986 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2788 6.2987 0.7561 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3942 7.3992 1.5845 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3989 8.5178 0.5761 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0819 9.7014 1.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 8.2111 -0.3761 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4268 7.0881 0.2946 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7823 6.7815 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 7.7728 0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4910 7.4106 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4619 6.7096 3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9778 7.5046 2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8451 4.6638 2.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8540 3.4710 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9595 5.0957 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9229 2.6104 -3.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 4.0488 -4.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 4.7583 -4.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7630 3.8648 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2759 0.1408 -2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3497 1.0688 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6224 -1.1586 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9890 -0.5263 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3880 -0.8334 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6964 2.1010 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3438 1.3082 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8693 0.6155 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3535 0.1117 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5063 2.5345 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0197 2.9235 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9185 2.5858 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4396 0.8525 2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9291 1.5216 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4045 0.8327 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3624 -2.4976 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8226 -2.2939 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7466 -2.7587 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8771 -4.4473 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1941 -6.3478 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8315 -6.7231 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3568 -7.0676 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4328 -8.6050 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8264 -9.1473 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1194 -8.6001 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5744 -6.4093 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6111 -6.2157 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6547 -7.8038 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3599 -3.5471 -2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1991 -5.6281 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5687 -6.0688 -3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8282 -7.8243 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2773 -6.1164 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1704 -6.9578 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5354 -7.4000 -2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0153 -7.9872 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5436 -9.4328 -2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4424 -9.3426 -3.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8811 -8.3251 -3.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5524 -3.4628 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 -3.6886 1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1448 -5.8610 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7934 -5.7998 3.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1908 -4.2055 3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9076 -4.3597 4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6837 -4.8410 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6727 -5.7396 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6975 -6.5086 4.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9494 -7.2812 2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1446 -7.4001 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4716 -2.6541 3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1232 -0.9234 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6651 -1.9130 3.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 -3.0067 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7576 -2.6884 2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9941 -0.4306 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4442 0.2918 2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3922 -0.7936 3.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2945 -3.0885 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8607 -2.2279 0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4458 -1.2780 -0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2584 0.3001 3.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6428 0.7355 -0.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6815 1.2545 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3113 2.9498 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2162 4.4522 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0992 4.8122 -3.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1176 3.3121 -5.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0919 0.7306 -4.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2060 0.2936 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1204 2.5680 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 4.6753 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8160 4.7938 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4664 5.7971 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2942 7.4877 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6617 6.5331 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6148 7.3560 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4299 6.3309 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5819 5.4563 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3465 7.6627 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3419 7.1237 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3341 8.6695 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3577 10.5137 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4630 8.0101 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4544 9.1016 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
14 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
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24 25 1 0 0 0 0
25 26 2 0 0 0 0
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27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
27 32 1 0 0 0 0
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33 34 2 0 0 0 0
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36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
35 40 1 0 0 0 0
40 41 1 0 0 0 0
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43 44 1 0 0 0 0
44 45 1 0 0 0 0
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46 47 1 0 0 0 0
43 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
51 56 1 0 0 0 0
56 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 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 2 0 0 0 0
59 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
71 75 1 0 0 0 0
75 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
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 3 1 0 0 0 0
67 61 1 0 0 0 0
83 78 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
2 89 1 0 0 0 0
4 90 1 0 0 0 0
7 91 1 6 0 0 0
8 92 1 0 0 0 0
8 93 1 0 0 0 0
9 94 1 0 0 0 0
10 95 1 0 0 0 0
13 96 1 0 0 0 0
13 97 1 0 0 0 0
14 98 1 6 0 0 0
15 99 1 0 0 0 0
15100 1 0 0 0 0
16101 1 0 0 0 0
16102 1 0 0 0 0
17103 1 0 0 0 0
17104 1 0 0 0 0
18105 1 0 0 0 0
18106 1 0 0 0 0
19107 1 0 0 0 0
19108 1 0 0 0 0
19109 1 0 0 0 0
20110 1 0 0 0 0
23111 1 0 0 0 0
23112 1 0 0 0 0
24113 1 0 0 0 0
27114 1 1 0 0 0
28115 1 0 0 0 0
28116 1 0 0 0 0
29117 1 6 0 0 0
30118 1 0 0 0 0
30119 1 0 0 0 0
30120 1 0 0 0 0
31121 1 0 0 0 0
31122 1 0 0 0 0
31123 1 0 0 0 0
32124 1 0 0 0 0
35125 1 1 0 0 0
36126 1 6 0 0 0
37127 1 0 0 0 0
37128 1 0 0 0 0
37129 1 0 0 0 0
38130 1 0 0 0 0
38131 1 0 0 0 0
39132 1 0 0 0 0
39133 1 0 0 0 0
39134 1 0 0 0 0
40135 1 0 0 0 0
43136 1 6 0 0 0
44137 1 6 0 0 0
45138 1 0 0 0 0
45139 1 0 0 0 0
45140 1 0 0 0 0
46141 1 0 0 0 0
46142 1 0 0 0 0
47143 1 0 0 0 0
47144 1 0 0 0 0
47145 1 0 0 0 0
48146 1 0 0 0 0
51147 1 6 0 0 0
52148 1 0 0 0 0
52149 1 0 0 0 0
53150 1 1 0 0 0
54151 1 0 0 0 0
54152 1 0 0 0 0
54153 1 0 0 0 0
55154 1 0 0 0 0
55155 1 0 0 0 0
55156 1 0 0 0 0
56157 1 0 0 0 0
59158 1 6 0 0 0
60159 1 0 0 0 0
60160 1 0 0 0 0
62161 1 0 0 0 0
63162 1 0 0 0 0
65163 1 0 0 0 0
66164 1 0 0 0 0
67165 1 0 0 0 0
68166 1 0 0 0 0
71167 1 1 0 0 0
72168 1 0 0 0 0
72169 1 0 0 0 0
73170 1 0 0 0 0
73171 1 0 0 0 0
74172 1 0 0 0 0
75173 1 0 0 0 0
78174 1 1 0 0 0
79175 1 0 0 0 0
79176 1 0 0 0 0
80177 1 6 0 0 0
81178 1 0 0 0 0
82179 1 0 0 0 0
82180 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004388
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])=C(\[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H95N11O15/c1-11-15-16-17-37-27-47(75)62-45(31-72)55(81)63-40(14-4)59(85)70-30-39(74)28-46(70)56(82)64-41(22-23-71)52(78)66-44(26-36-18-20-38(73)21-19-36)53(79)65-43(25-33(7)8)54(80)68-50(35(10)13-3)58(84)69-49(34(9)12-2)57(83)67-42(24-32(5)6)51(77)60-29-48(76)61-37/h14,18-21,32-35,37,39,41-46,49-50,71-74H,11-13,15-17,22-31H2,1-10H3,(H,60,77)(H,61,76)(H,62,75)(H,63,81)(H,64,82)(H,65,79)(H,66,78)(H,67,83)(H,68,80)(H,69,84)/b40-14+/t34-,35+,37-,39-,41+,42+,43-,44-,45+,46+,49+,50+/m1/s1
> <INCHI_KEY>
UCGPFEODLDUNCV-WYAKQIMPSA-N
> <FORMULA>
C59H95N11O15
> <MOLECULAR_WEIGHT>
1198.471
> <EXACT_MASS>
1197.700911403
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
130.072492691724
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6R,9R,12S,15S,18S,24R,28S,31E,35R,36aS)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-31-ethylidene-35-hydroxy-3-(2-hydroxyethyl)-28-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-9,18-bis(2-methylpropyl)-24-pentyl-hexatriacontahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotetratriacontan-1,4,7,10,13,16,19,22,26,29,32-undecone
> <ALOGPS_LOGP>
1.67
> <JCHEM_LOGP>
-0.5707493930000032
> <ALOGPS_LOGS>
-4.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.50765176761106
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498778375922297
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759088
> <JCHEM_POLAR_SURFACE_AREA>
392.22999999999996
> <JCHEM_REFRACTIVITY>
312.9214000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.27e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9R,12S,15S,18S,24R,28S,31E,35R,36aS)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-31-ethylidene-35-hydroxy-3-(2-hydroxyethyl)-28-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-9,18-bis(2-methylpropyl)-24-pentyl-tetracosahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotetratriacontan-1,4,7,10,13,16,19,22,26,29,32-undecone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004388 (Lobocyclamide A)
RDKit 3D
180182 0 0 0 0 0 0 0 0999 V2000
4.8205 6.8564 2.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3486 5.5644 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3560 5.5022 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9956 4.2284 0.4533 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 3.7945 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 3.1671 -1.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7479 4.0095 -2.0057 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1581 3.6707 -3.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9905 4.3816 -3.5837 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9580 3.2955 -1.7327 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2157 1.9178 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2852 1.6159 -2.5951 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4105 0.7921 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8804 -0.0930 -0.4306 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2960 -0.0844 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8188 1.1961 0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2908 0.9329 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9565 2.1461 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4115 1.7690 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0533 0.0844 0.7981 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 -0.6636 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 -0.0031 1.4909 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 -2.1168 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8394 -2.8906 0.6363 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 -3.8769 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 -3.9627 -1.1733 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6317 -4.7319 -0.6285 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8171 -6.1706 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7036 -6.9681 -1.3494 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5055 -8.4384 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1691 -6.7672 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8827 -4.3238 -1.8351 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6779 -4.8502 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 -5.0187 -3.5269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5021 -5.2566 -1.4661 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2258 -6.4164 -2.1356 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4436 -6.8485 -1.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3393 -7.5948 -2.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1204 -8.7015 -3.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3776 -4.1082 -1.3255 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0734 -3.7419 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2985 -3.4010 -0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 -3.7211 1.2261 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7115 -5.0057 2.0049 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1118 -4.7859 3.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1034 -5.4775 2.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9544 -6.8040 3.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 -2.5391 2.0128 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4721 -1.3491 1.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7183 -0.2911 1.7332 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9207 -0.9857 1.4870 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8567 -1.9310 2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3105 -1.8017 1.9846 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0277 -0.6114 2.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7575 -2.1371 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1551 0.3483 2.0509 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2096 1.5644 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8765 2.5806 2.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004388 (Lobocyclamide A)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 4.821 6.856 2.382 0.00 0.00 C+0 HETATM 2 C UNK 0 4.349 5.564 1.824 0.00 0.00 C+0 HETATM 3 C UNK 0 3.356 5.502 0.908 0.00 0.00 C+0 HETATM 4 N UNK 0 2.996 4.228 0.453 0.00 0.00 N+0 HETATM 5 C UNK 0 2.801 3.795 -0.888 0.00 0.00 C+0 HETATM 6 O UNK 0 1.702 3.167 -1.115 0.00 0.00 O+0 HETATM 7 C UNK 0 3.748 4.010 -2.006 0.00 0.00 C+0 HETATM 8 C UNK 0 3.158 3.671 -3.350 0.00 0.00 C+0 HETATM 9 O UNK 0 1.990 4.382 -3.584 0.00 0.00 O+0 HETATM 10 N UNK 0 4.958 3.296 -1.733 0.00 0.00 N+0 HETATM 11 C UNK 0 5.216 1.918 -1.941 0.00 0.00 C+0 HETATM 12 O UNK 0 6.285 1.616 -2.595 0.00 0.00 O+0 HETATM 13 C UNK 0 4.410 0.792 -1.503 0.00 0.00 C+0 HETATM 14 C UNK 0 4.880 -0.093 -0.431 0.00 0.00 C+0 HETATM 15 C UNK 0 6.296 -0.084 -0.013 0.00 0.00 C+0 HETATM 16 C UNK 0 6.819 1.196 0.546 0.00 0.00 C+0 HETATM 17 C UNK 0 8.291 0.933 0.897 0.00 0.00 C+0 HETATM 18 C UNK 0 8.957 2.146 1.470 0.00 0.00 C+0 HETATM 19 C UNK 0 10.412 1.769 1.780 0.00 0.00 C+0 HETATM 20 N UNK 0 4.053 0.084 0.798 0.00 0.00 N+0 HETATM 21 C UNK 0 2.910 -0.664 1.095 0.00 0.00 C+0 HETATM 22 O UNK 0 1.889 -0.003 1.491 0.00 0.00 O+0 HETATM 23 C UNK 0 2.706 -2.117 1.017 0.00 0.00 C+0 HETATM 24 N UNK 0 3.839 -2.891 0.636 0.00 0.00 N+0 HETATM 25 C UNK 0 3.794 -3.877 -0.425 0.00 0.00 C+0 HETATM 26 O UNK 0 4.810 -3.963 -1.173 0.00 0.00 O+0 HETATM 27 C UNK 0 2.632 -4.732 -0.629 0.00 0.00 C+0 HETATM 28 C UNK 0 2.817 -6.171 -0.502 0.00 0.00 C+0 HETATM 29 C UNK 0 3.704 -6.968 -1.349 0.00 0.00 C+0 HETATM 30 C UNK 0 3.506 -8.438 -0.831 0.00 0.00 C+0 HETATM 31 C UNK 0 5.169 -6.767 -1.299 0.00 0.00 C+0 HETATM 32 N UNK 0 1.883 -4.324 -1.835 0.00 0.00 N+0 HETATM 33 C UNK 0 0.678 -4.850 -2.263 0.00 0.00 C+0 HETATM 34 O UNK 0 0.543 -5.019 -3.527 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.502 -5.257 -1.466 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.226 -6.416 -2.136 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.444 -6.848 -1.352 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.339 -7.595 -2.346 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.120 -8.701 -3.011 0.00 0.00 C+0 HETATM 40 N UNK 0 -1.378 -4.108 -1.325 0.00 0.00 N+0 HETATM 41 C UNK 0 -2.073 -3.742 -0.135 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.299 -3.401 -0.376 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.556 -3.721 1.226 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.712 -5.006 2.005 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.112 -4.786 3.410 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.103 -5.478 2.227 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.954 -6.804 3.014 0.00 0.00 C+0 HETATM 48 N UNK 0 -1.860 -2.539 2.013 0.00 0.00 N+0 HETATM 49 C UNK 0 -2.472 -1.349 1.758 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.718 -0.291 1.733 0.00 0.00 O+0 HETATM 51 C UNK 0 -3.921 -0.986 1.487 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.857 -1.931 2.132 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.311 -1.802 1.985 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.028 -0.611 2.475 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.758 -2.137 0.539 0.00 0.00 C+0 HETATM 56 N UNK 0 -4.155 0.348 2.051 0.00 0.00 N+0 HETATM 57 C UNK 0 -4.210 1.564 1.359 0.00 0.00 C+0 HETATM 58 O UNK 0 -3.877 2.581 2.025 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.609 1.736 -0.021 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.096 2.136 -0.037 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.627 2.346 -1.394 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.608 3.598 -1.947 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.108 3.831 -3.218 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.640 2.792 -3.952 0.00 0.00 C+0 HETATM 65 O UNK 0 -8.142 3.054 -5.243 0.00 0.00 O+0 HETATM 66 C UNK 0 -7.666 1.535 -3.411 0.00 0.00 C+0 HETATM 67 C UNK 0 -7.159 1.317 -2.134 0.00 0.00 C+0 HETATM 68 N UNK 0 -3.824 2.635 -0.830 0.00 0.00 N+0 HETATM 69 C UNK 0 -2.799 3.515 -0.573 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.632 3.214 -1.069 0.00 0.00 O+0 HETATM 71 C UNK 0 -2.749 4.797 0.189 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.096 5.475 0.307 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.015 6.764 1.102 0.00 0.00 C+0 HETATM 74 O UNK 0 -5.265 7.375 1.201 0.00 0.00 O+0 HETATM 75 N UNK 0 -1.903 5.757 -0.556 0.00 0.00 N+0 HETATM 76 C UNK 0 -0.522 5.930 -0.426 0.00 0.00 C+0 HETATM 77 O UNK 0 0.182 5.745 -1.499 0.00 0.00 O+0 HETATM 78 C UNK 0 0.279 6.299 0.756 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.394 7.399 1.585 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.399 8.518 0.576 0.00 0.00 C+0 HETATM 81 O UNK 0 -0.082 9.701 1.262 0.00 0.00 O+0 HETATM 82 C UNK 0 0.767 8.211 -0.376 0.00 0.00 C+0 HETATM 83 N UNK 0 1.427 7.088 0.295 0.00 0.00 N+0 HETATM 84 C UNK 0 2.782 6.782 0.517 0.00 0.00 C+0 HETATM 85 O UNK 0 3.600 7.773 0.347 0.00 0.00 O+0 HETATM 86 H UNK 0 5.491 7.411 1.660 0.00 0.00 H+0 HETATM 87 H UNK 0 5.462 6.710 3.272 0.00 0.00 H+0 HETATM 88 H UNK 0 3.978 7.505 2.686 0.00 0.00 H+0 HETATM 89 H UNK 0 4.845 4.664 2.205 0.00 0.00 H+0 HETATM 90 H UNK 0 2.854 3.471 1.208 0.00 0.00 H+0 HETATM 91 H UNK 0 3.959 5.096 -2.023 0.00 0.00 H+0 HETATM 92 H UNK 0 2.923 2.610 -3.479 0.00 0.00 H+0 HETATM 93 H UNK 0 3.911 4.049 -4.105 0.00 0.00 H+0 HETATM 94 H UNK 0 1.996 4.758 -4.516 0.00 0.00 H+0 HETATM 95 H UNK 0 5.763 3.865 -1.325 0.00 0.00 H+0 HETATM 96 H UNK 0 4.276 0.141 -2.444 0.00 0.00 H+0 HETATM 97 H UNK 0 3.350 1.069 -1.261 0.00 0.00 H+0 HETATM 98 H UNK 0 4.622 -1.159 -0.742 0.00 0.00 H+0 HETATM 99 H UNK 0 6.989 -0.526 -0.775 0.00 0.00 H+0 HETATM 100 H UNK 0 6.388 -0.833 0.844 0.00 0.00 H+0 HETATM 101 H UNK 0 6.696 2.101 -0.019 0.00 0.00 H+0 HETATM 102 H UNK 0 6.344 1.308 1.576 0.00 0.00 H+0 HETATM 103 H UNK 0 8.869 0.616 0.005 0.00 0.00 H+0 HETATM 104 H UNK 0 8.354 0.112 1.637 0.00 0.00 H+0 HETATM 105 H UNK 0 8.506 2.535 2.383 0.00 0.00 H+0 HETATM 106 H UNK 0 9.020 2.924 0.686 0.00 0.00 H+0 HETATM 107 H UNK 0 10.918 2.586 2.309 0.00 0.00 H+0 HETATM 108 H UNK 0 10.440 0.853 2.424 0.00 0.00 H+0 HETATM 109 H UNK 0 10.929 1.522 0.831 0.00 0.00 H+0 HETATM 110 H UNK 0 4.404 0.833 1.435 0.00 0.00 H+0 HETATM 111 H UNK 0 2.362 -2.498 2.024 0.00 0.00 H+0 HETATM 112 H UNK 0 1.823 -2.294 0.353 0.00 0.00 H+0 HETATM 113 H UNK 0 4.747 -2.759 1.112 0.00 0.00 H+0 HETATM 114 H UNK 0 1.877 -4.447 0.198 0.00 0.00 H+0 HETATM 115 H UNK 0 3.194 -6.348 0.583 0.00 0.00 H+0 HETATM 116 H UNK 0 1.831 -6.723 -0.449 0.00 0.00 H+0 HETATM 117 H UNK 0 3.357 -7.068 -2.419 0.00 0.00 H+0 HETATM 118 H UNK 0 2.433 -8.605 -0.642 0.00 0.00 H+0 HETATM 119 H UNK 0 3.826 -9.147 -1.614 0.00 0.00 H+0 HETATM 120 H UNK 0 4.119 -8.600 0.070 0.00 0.00 H+0 HETATM 121 H UNK 0 5.574 -6.409 -0.353 0.00 0.00 H+0 HETATM 122 H UNK 0 5.611 -6.216 -2.158 0.00 0.00 H+0 HETATM 123 H UNK 0 5.655 -7.804 -1.439 0.00 0.00 H+0 HETATM 124 H UNK 0 2.360 -3.547 -2.390 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.199 -5.628 -0.472 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.569 -6.069 -3.133 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.828 -7.824 -1.673 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.277 -6.116 -1.460 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.170 -6.958 -0.275 0.00 0.00 H+0 HETATM 130 H UNK 0 0.535 -7.400 -2.997 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.015 -7.987 -1.343 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.544 -9.433 -2.279 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.442 -9.343 -3.652 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.881 -8.325 -3.726 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.552 -3.463 -2.167 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.401 -3.689 1.075 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.145 -5.861 1.582 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.793 -5.800 3.792 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.191 -4.205 3.343 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.908 -4.360 4.049 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.684 -4.841 2.955 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.673 -5.740 1.324 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.697 -6.509 4.032 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.949 -7.281 2.950 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.145 -7.400 2.528 0.00 0.00 H+0 HETATM 146 H UNK 0 -1.472 -2.654 3.026 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.123 -0.923 0.421 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.665 -1.913 3.272 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.609 -3.007 1.911 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.758 -2.688 2.563 0.00 0.00 H+0 HETATM 151 H UNK 0 -7.994 -0.431 1.903 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.444 0.292 2.492 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.392 -0.794 3.533 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.295 -3.088 0.285 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.861 -2.228 0.581 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.446 -1.278 -0.061 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.258 0.300 3.118 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.643 0.736 -0.577 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.681 1.254 0.364 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.311 2.950 0.678 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.216 4.452 -1.420 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.099 4.812 -3.665 0.00 0.00 H+0 HETATM 163 H UNK 0 -9.118 3.312 -5.362 0.00 0.00 H+0 HETATM 164 H UNK 0 -8.092 0.731 -4.020 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.206 0.294 -1.749 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.120 2.568 -1.872 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.352 4.675 1.218 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.816 4.794 0.754 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.466 5.797 -0.702 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.294 7.488 0.666 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.662 6.533 2.138 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.615 7.356 2.127 0.00 0.00 H+0 HETATM 173 H UNK 0 -2.430 6.331 -1.242 0.00 0.00 H+0 HETATM 174 H UNK 0 0.582 5.456 1.394 0.00 0.00 H+0 HETATM 175 H UNK 0 0.347 7.663 2.370 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.342 7.124 2.010 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.334 8.669 0.042 0.00 0.00 H+0 HETATM 178 H UNK 0 -0.358 10.514 0.768 0.00 0.00 H+0 HETATM 179 H UNK 0 0.463 8.010 -1.395 0.00 0.00 H+0 HETATM 180 H UNK 0 1.454 9.102 -0.422 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 1 3 89 CONECT 3 2 4 84 CONECT 4 3 5 90 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 10 91 CONECT 8 7 9 92 93 CONECT 9 8 94 CONECT 10 7 11 95 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 96 97 CONECT 14 13 15 20 98 CONECT 15 14 16 99 100 CONECT 16 15 17 101 102 CONECT 17 16 18 103 104 CONECT 18 17 19 105 106 CONECT 19 18 107 108 109 CONECT 20 14 21 110 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 111 112 CONECT 24 23 25 113 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 32 114 CONECT 28 27 29 115 116 CONECT 29 28 30 31 117 CONECT 30 29 118 119 120 CONECT 31 29 121 122 123 CONECT 32 27 33 124 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 40 125 CONECT 36 35 37 38 126 CONECT 37 36 127 128 129 CONECT 38 36 39 130 131 CONECT 39 38 132 133 134 CONECT 40 35 41 135 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 48 136 CONECT 44 43 45 46 137 CONECT 45 44 138 139 140 CONECT 46 44 47 141 142 CONECT 47 46 143 144 145 CONECT 48 43 49 146 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 56 147 CONECT 52 51 53 148 149 CONECT 53 52 54 55 150 CONECT 54 53 151 152 153 CONECT 55 53 154 155 156 CONECT 56 51 57 157 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 68 158 CONECT 60 59 61 159 160 CONECT 61 60 62 67 CONECT 62 61 63 161 CONECT 63 62 64 162 CONECT 64 63 65 66 CONECT 65 64 163 CONECT 66 64 67 164 CONECT 67 66 61 165 CONECT 68 59 69 166 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 75 167 CONECT 72 71 73 168 169 CONECT 73 72 74 170 171 CONECT 74 73 172 CONECT 75 71 76 173 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 83 174 CONECT 79 78 80 175 176 CONECT 80 79 81 82 177 CONECT 81 80 178 CONECT 82 80 83 179 180 CONECT 83 82 84 78 CONECT 84 83 85 3 CONECT 85 84 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 2 CONECT 90 4 CONECT 91 7 CONECT 92 8 CONECT 93 8 CONECT 94 9 CONECT 95 10 CONECT 96 13 CONECT 97 13 CONECT 98 14 CONECT 99 15 CONECT 100 15 CONECT 101 16 CONECT 102 16 CONECT 103 17 CONECT 104 17 CONECT 105 18 CONECT 106 18 CONECT 107 19 CONECT 108 19 CONECT 109 19 CONECT 110 20 CONECT 111 23 CONECT 112 23 CONECT 113 24 CONECT 114 27 CONECT 115 28 CONECT 116 28 CONECT 117 29 CONECT 118 30 CONECT 119 30 CONECT 120 30 CONECT 121 31 CONECT 122 31 CONECT 123 31 CONECT 124 32 CONECT 125 35 CONECT 126 36 CONECT 127 37 CONECT 128 37 CONECT 129 37 CONECT 130 38 CONECT 131 38 CONECT 132 39 CONECT 133 39 CONECT 134 39 CONECT 135 40 CONECT 136 43 CONECT 137 44 CONECT 138 45 CONECT 139 45 CONECT 140 45 CONECT 141 46 CONECT 142 46 CONECT 143 47 CONECT 144 47 CONECT 145 47 CONECT 146 48 CONECT 147 51 CONECT 148 52 CONECT 149 52 CONECT 150 53 CONECT 151 54 CONECT 152 54 CONECT 153 54 CONECT 154 55 CONECT 155 55 CONECT 156 55 CONECT 157 56 CONECT 158 59 CONECT 159 60 CONECT 160 60 CONECT 161 62 CONECT 162 63 CONECT 163 65 CONECT 164 66 CONECT 165 67 CONECT 166 68 CONECT 167 71 CONECT 168 72 CONECT 169 72 CONECT 170 73 CONECT 171 73 CONECT 172 74 CONECT 173 75 CONECT 174 78 CONECT 175 79 CONECT 176 79 CONECT 177 80 CONECT 178 81 CONECT 179 82 CONECT 180 82 MASTER 0 0 0 0 0 0 0 0 180 0 364 0 END SMILES for NP0004388 (Lobocyclamide A)[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])=C(\[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])C([H])([H])O[H] INCHI for NP0004388 (Lobocyclamide A)InChI=1S/C59H95N11O15/c1-11-15-16-17-37-27-47(75)62-45(31-72)55(81)63-40(14-4)59(85)70-30-39(74)28-46(70)56(82)64-41(22-23-71)52(78)66-44(26-36-18-20-38(73)21-19-36)53(79)65-43(25-33(7)8)54(80)68-50(35(10)13-3)58(84)69-49(34(9)12-2)57(83)67-42(24-32(5)6)51(77)60-29-48(76)61-37/h14,18-21,32-35,37,39,41-46,49-50,71-74H,11-13,15-17,22-31H2,1-10H3,(H,60,77)(H,61,76)(H,62,75)(H,63,81)(H,64,82)(H,65,79)(H,66,78)(H,67,83)(H,68,80)(H,69,84)/b40-14+/t34-,35+,37-,39-,41+,42+,43-,44-,45+,46+,49+,50+/m1/s1 3D Structure for NP0004388 (Lobocyclamide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H95N11O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1198.4710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1197.70091 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6R,9R,12S,15S,18S,24R,28S,31E,35R,36aS)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-31-ethylidene-35-hydroxy-3-(2-hydroxyethyl)-28-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-9,18-bis(2-methylpropyl)-24-pentyl-hexatriacontahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotetratriacontan-1,4,7,10,13,16,19,22,26,29,32-undecone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6R,9R,12S,15S,18S,24R,28S,31E,35R,36aS)-15-[(2R)-butan-2-yl]-12-[(2S)-butan-2-yl]-31-ethylidene-35-hydroxy-3-(2-hydroxyethyl)-28-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-9,18-bis(2-methylpropyl)-24-pentyl-tetracosahydropyrrolo[1,2-g]1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotetratriacontan-1,4,7,10,13,16,19,22,26,29,32-undecone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)N\C(=C\C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCO)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H95N11O15/c1-11-15-16-17-37-27-47(75)62-45(31-72)55(81)63-40(14-4)59(85)70-30-39(74)28-46(70)56(82)64-41(22-23-71)52(78)66-44(26-36-18-20-38(73)21-19-36)53(79)65-43(25-33(7)8)54(80)68-50(35(10)13-3)58(84)69-49(34(9)12-2)57(83)67-42(24-32(5)6)51(77)60-29-48(76)61-37/h14,18-21,32-35,37,39,41-46,49-50,71-74H,11-13,15-17,22-31H2,1-10H3,(H,60,77)(H,61,76)(H,62,75)(H,63,81)(H,64,82)(H,65,79)(H,66,78)(H,67,83)(H,68,80)(H,69,84)/b40-14+/t34?,35?,37-,39-,41+,42+,43-,44-,45+,46+,49+,50+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UCGPFEODLDUNCV-WYAKQIMPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Peptidomimetics | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hybrid peptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA008190 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440207 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585389 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
