Showing NP-Card for Atrovimycin (NP0019491)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:59:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:31:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019491 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Atrovimycin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Atrovimycin is found in Streptomyces and Streptomyces atrovirens. It was first documented in 2019 (PMID: 30958008). Based on a literature review very few articles have been published on 3-{2-[(1R,2S,3E)-1,2-dihydroxypent-3-en-1-yl]phenyl}-N-[(3R,6S,9R,12R,15R,18S,21S,24R,27S,30S,31S)-5,8,11,14,17,20,23,26,29-nonahydroxy-21-[(R)-hydroxy(phenyl)methyl]-15-[(1R)-1-hydroxyethyl]-12,18,27-tris(hydroxymethyl)-9-(4-hydroxyphenyl)-31-methyl-3,24-bis(2-methylpropyl)-2-oxo-6-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]prop-2-enimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019491 (Atrovimycin)
Mrv1652307042107483D
185188 0 0 0 0 999 V2000
14.5139 0.5625 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2416 0.6903 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5757 -0.4542 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3455 -0.5792 -0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4620 -0.0461 -1.4503 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0475 -0.0942 0.3826 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0118 1.3343 0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6405 -0.4401 1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4948 -0.7160 2.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0270 -0.9802 4.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7005 -0.9678 4.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7879 -0.6851 3.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2576 -0.4266 2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2758 -0.1803 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9878 -0.2867 1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0250 -0.0379 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5308 0.2117 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 -0.1057 0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 0.0429 -0.7521 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8671 -0.9681 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9126 -0.7598 -2.5360 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1533 -2.1226 -2.1235 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9655 -2.7015 -1.5900 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1861 -1.8139 -1.3216 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.5325 -3.8871 -2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9834 -3.9028 -3.6004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3064 -4.9006 -1.9763 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.3769 -8.0283 -1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0009 -4.5371 1.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2026 -4.6276 0.8290 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7074 -2.7577 1.0182 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.6391 -2.6586 3.1632 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9172 -0.5927 2.4597 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4214 0.5602 1.7632 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6643 1.1380 2.4263 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7881 0.1396 2.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3570 1.5365 3.7459 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5976 0.4051 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6239 -0.2222 -0.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7121 0.9054 -0.6984 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2740 2.3239 -0.6947 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4293 3.1986 -1.1536 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.7038 6.8206 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4925 7.6665 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5495 6.1102 1.3390 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6442 6.1356 2.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5025 7.1667 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 4.3937 1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 4.5503 2.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3669 3.9279 0.8572 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5937 4.4144 0.3341 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7423 5.4857 -0.6119 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3163 5.5442 -1.9995 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9761 4.5843 -2.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 5.3739 -2.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3733 3.1599 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6244 3.3077 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 2.0816 -0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7579 1.4903 -1.2383 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7766 1.4215 -2.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0455 -0.3417 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1126 1.4743 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2410 0.2472 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8538 1.6015 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0307 -1.4000 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1539 -1.6962 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6646 -0.7126 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2710 -0.4135 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5314 1.6929 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5674 -0.7144 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8094 -1.1914 4.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3655 -1.1782 5.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7407 -0.6994 3.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5904 0.1316 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5778 -0.5536 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2972 -0.2659 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6758 -0.0655 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5652 -2.7252 -2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3744 -3.8092 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2791 -6.1633 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2015 -7.6872 -3.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3938 -5.3413 -3.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1528 -4.6727 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3839 -2.1243 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7363 -2.7735 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3094 -4.1695 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8171 -4.7347 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6670 1.4110 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0350 2.0468 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4799 -0.8934 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3714 0.2562 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0841 2.9015 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2400 3.0429 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 4.8533 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1348 7.2062 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2606 9.7528 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1332 4.9212 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4255 6.9197 3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0291 5.2071 3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 6.5363 3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3843 7.5449 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3185 8.0864 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5159 6.8017 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 2.8118 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2535 4.7169 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8992 5.7186 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4171 6.4647 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5394 6.5867 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5445 3.7769 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3047 4.2982 -3.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7781 5.1890 -3.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 5.5466 -3.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 6.1462 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4771 4.3741 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7291 1.9303 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2005 0.5318 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 2.3513 -3.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8014 1.4886 -3.1186 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
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10106 1 0 0 0 0
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12108 1 0 0 0 0
14109 1 0 0 0 0
15110 1 0 0 0 0
18111 1 0 0 0 0
19112 1 1 0 0 0
22113 1 0 0 0 0
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29119 1 1 0 0 0
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M END
3D MOL for NP0019491 (Atrovimycin)
RDKit 3D
185188 0 0 0 0 0 0 0 0999 V2000
14.5139 0.5625 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2416 0.6903 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5757 -0.4542 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3455 -0.5792 -0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4620 -0.0461 -1.4503 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0475 -0.0942 0.3826 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0118 1.3343 0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6405 -0.4401 1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4948 -0.7160 2.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0270 -0.9802 4.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7005 -0.9678 4.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7879 -0.6851 3.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2576 -0.4266 2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
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95184 1 0
95185 1 0
M END
3D SDF for NP0019491 (Atrovimycin)
Mrv1652307042107483D
185188 0 0 0 0 999 V2000
14.5139 0.5625 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2416 0.6903 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5757 -0.4542 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3455 -0.5792 -0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4620 -0.0461 -1.4503 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0475 -0.0942 0.3826 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0118 1.3343 0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6405 -0.4401 1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4948 -0.7160 2.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0270 -0.9802 4.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7005 -0.9678 4.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7879 -0.6851 3.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2576 -0.4266 2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2758 -0.1803 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9878 -0.2867 1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0250 -0.0379 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5308 0.2117 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 -0.1057 0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 0.0429 -0.7521 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8671 -0.9681 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9126 -0.7598 -2.5360 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1533 -2.1226 -2.1235 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9655 -2.7015 -1.5900 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1861 -1.8139 -1.3216 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.3769 -8.0283 -1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0009 -4.5371 1.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3555 5.4993 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7038 6.8206 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4925 7.6665 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8338 9.0072 0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9337 7.1620 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5887 5.8081 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 3.1099 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9564 1.8512 0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1332 3.7552 1.1559 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1392 4.7786 0.7515 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5495 6.1102 1.3390 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6442 6.1356 2.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5025 7.1667 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1626 4.3937 1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 4.5503 2.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3669 3.9279 0.8572 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5937 4.4144 0.3341 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7423 5.4857 -0.6119 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3163 5.5442 -1.9995 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9761 4.5843 -2.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 5.3739 -2.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3733 3.1599 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6244 3.3077 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 2.0816 -0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7579 1.4903 -1.2383 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7766 1.4215 -2.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0455 -0.3417 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1126 1.4743 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2410 0.2472 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8538 1.6015 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0307 -1.4000 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1539 -1.6962 -0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6646 -0.7126 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2710 -0.4135 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5314 1.6929 1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5674 -0.7144 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8094 -1.1914 4.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3655 -1.1782 5.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7407 -0.6994 3.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5904 0.1316 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5778 -0.5536 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2972 -0.2659 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6758 -0.0655 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5652 -2.7252 -2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 -3.1607 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1534 -1.3251 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 -2.5648 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2034 -0.7842 -2.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0562 -5.1866 -2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 -5.8223 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8718 -6.8968 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0691 -7.5335 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 -7.6073 -2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 -7.3161 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 -9.1035 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2282 -7.8840 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7221 -9.2505 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 -9.9454 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5493 -9.6399 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5002 -5.1397 1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9528 -2.6889 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8907 -4.0463 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3744 -3.8092 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2791 -6.1633 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0528 -8.3745 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5478 -9.1783 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2015 -7.6872 -3.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3938 -5.3413 -3.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1528 -4.6727 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3839 -2.1243 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7363 -2.7735 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3094 -4.1695 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8171 -4.7347 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2935 -0.3499 3.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6670 1.4110 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0350 2.0468 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4799 -0.8934 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6414 0.5099 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1733 0.0841 3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2833 0.7056 4.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3714 0.2562 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0490 2.6418 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2691 3.1537 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0875 4.2556 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9540 1.8815 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0841 2.9015 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2400 3.0429 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 4.8533 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1348 7.2062 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2606 9.7528 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7664 7.8301 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 5.4507 -1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 3.4848 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1332 4.9212 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4734 6.5065 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4255 6.9197 3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0291 5.2071 3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2761 6.5363 3.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3843 7.5449 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3185 8.0864 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5159 6.8017 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 2.8118 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2535 4.7169 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8992 5.7186 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4171 6.4647 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5394 6.5867 -2.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5445 3.7769 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3047 4.2982 -3.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7781 5.1890 -3.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 5.5466 -3.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3310 6.1462 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4771 4.3741 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7291 1.9303 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2005 0.5318 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 2.3513 -3.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8014 1.4886 -3.1186 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
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
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10 11 2 0 0 0 0
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12 13 2 0 0 0 0
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14 15 2 0 0 0 0
15 16 1 0 0 0 0
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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
23 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
29 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
37 46 1 0 0 0 0
46 47 2 0 0 0 0
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48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
49 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
55 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
62 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 2 0 0 0 0
68 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
79 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
86 91 1 0 0 0 0
91 92 2 0 0 0 0
91 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
13 8 1 0 0 0 0
94 19 1 0 0 0 0
45 40 1 0 0 0 0
75 69 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
2 99 1 0 0 0 0
3100 1 0 0 0 0
4101 1 6 0 0 0
5102 1 0 0 0 0
6103 1 6 0 0 0
7104 1 0 0 0 0
9105 1 0 0 0 0
10106 1 0 0 0 0
11107 1 0 0 0 0
12108 1 0 0 0 0
14109 1 0 0 0 0
15110 1 0 0 0 0
18111 1 0 0 0 0
19112 1 1 0 0 0
22113 1 0 0 0 0
23114 1 1 0 0 0
24115 1 0 0 0 0
24116 1 0 0 0 0
25117 1 0 0 0 0
28118 1 0 0 0 0
29119 1 1 0 0 0
30120 1 0 0 0 0
30121 1 0 0 0 0
31122 1 6 0 0 0
32123 1 0 0 0 0
32124 1 0 0 0 0
32125 1 0 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
33128 1 0 0 0 0
36129 1 0 0 0 0
37130 1 6 0 0 0
38131 1 6 0 0 0
39132 1 0 0 0 0
41133 1 0 0 0 0
42134 1 0 0 0 0
43135 1 0 0 0 0
44136 1 0 0 0 0
45137 1 0 0 0 0
48138 1 0 0 0 0
49139 1 6 0 0 0
50140 1 0 0 0 0
50141 1 0 0 0 0
51142 1 0 0 0 0
54143 1 0 0 0 0
55144 1 6 0 0 0
56145 1 6 0 0 0
57146 1 0 0 0 0
57147 1 0 0 0 0
57148 1 0 0 0 0
58149 1 0 0 0 0
61150 1 0 0 0 0
62151 1 1 0 0 0
63152 1 0 0 0 0
63153 1 0 0 0 0
64154 1 0 0 0 0
67155 1 0 0 0 0
68156 1 1 0 0 0
70157 1 0 0 0 0
71158 1 0 0 0 0
73159 1 0 0 0 0
74160 1 0 0 0 0
75161 1 0 0 0 0
78162 1 0 0 0 0
79163 1 6 0 0 0
80164 1 6 0 0 0
81165 1 0 0 0 0
81166 1 0 0 0 0
81167 1 0 0 0 0
82168 1 0 0 0 0
82169 1 0 0 0 0
82170 1 0 0 0 0
85171 1 0 0 0 0
86172 1 1 0 0 0
87173 1 0 0 0 0
87174 1 0 0 0 0
88175 1 6 0 0 0
89176 1 0 0 0 0
89177 1 0 0 0 0
89178 1 0 0 0 0
90179 1 0 0 0 0
90180 1 0 0 0 0
90181 1 0 0 0 0
94182 1 6 0 0 0
95183 1 0 0 0 0
95184 1 0 0 0 0
95185 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019491
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([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])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[C@@]([H])(O[H])[C@@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)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])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H90N10O20/c1-10-16-47(81)55(84)41-20-15-14-17-37(41)23-26-48(82)71-51-36(9)95-65(94)43(28-33(4)5)67-60(89)49(34(6)7)72-63(92)52(38-21-24-40(80)25-22-38)74-59(88)46(31-78)68-61(90)50(35(8)79)73-58(87)45(30-77)70-64(93)53(54(83)39-18-12-11-13-19-39)75-56(85)42(27-32(2)3)66-57(86)44(29-76)69-62(51)91/h10-26,32-36,42-47,49-55,76-81,83-84H,27-31H2,1-9H3,(H,66,86)(H,67,89)(H,68,90)(H,69,91)(H,70,93)(H,71,82)(H,72,92)(H,73,87)(H,74,88)(H,75,85)/b16-10+,26-23+/t35-,36+,42-,43-,44+,45+,46-,47+,49+,50-,51+,52-,53+,54-,55-/m1/s1
> <INCHI_KEY>
TZSMAOIVOPIADO-ZNXQRINOSA-N
> <FORMULA>
C65H90N10O20
> <MOLECULAR_WEIGHT>
1331.485
> <EXACT_MASS>
1330.633285338
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
185
> <JCHEM_AVERAGE_POLARIZABILITY>
138.38081262620557
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-3-{2-[(1R,2S,3E)-1,2-dihydroxypent-3-en-1-yl]phenyl}-N-[(3R,6S,9R,12R,15R,18S,21S,24R,27S,30S,31S)-21-[(R)-hydroxy(phenyl)methyl]-15-[(1R)-1-hydroxyethyl]-12,18,27-tris(hydroxymethyl)-9-(4-hydroxyphenyl)-31-methyl-3,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]prop-2-enamide
> <ALOGPS_LOGP>
1.06
> <JCHEM_LOGP>
-1.9889195983333352
> <ALOGPS_LOGS>
-4.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.014382228795258
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.46215753913543
> <JCHEM_PKA_STRONGEST_BASIC>
-5.959216682604397
> <JCHEM_POLAR_SURFACE_AREA>
479.1399999999999
> <JCHEM_REFRACTIVITY>
340.3968
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.00e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{2-[(1R,2S,3E)-1,2-dihydroxypent-3-en-1-yl]phenyl}-N-[(3R,6S,9R,12R,15R,18S,21S,24R,27S,30S,31S)-21-[(R)-hydroxy(phenyl)methyl]-15-[(1R)-1-hydroxyethyl]-12,18,27-tris(hydroxymethyl)-9-(4-hydroxyphenyl)-6-isopropyl-31-methyl-3,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]prop-2-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019491 (Atrovimycin)
RDKit 3D
185188 0 0 0 0 0 0 0 0999 V2000
14.5139 0.5625 1.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2416 0.6903 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5757 -0.4542 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3455 -0.5792 -0.1324 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4620 -0.0461 -1.4503 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0475 -0.0942 0.3826 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0118 1.3343 0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6405 -0.4401 1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4948 -0.7160 2.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0270 -0.9802 4.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7005 -0.9678 4.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7879 -0.6851 3.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2576 -0.4266 2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2758 -0.1803 0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9878 -0.2867 1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0250 -0.0379 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5308 0.2117 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 -0.1057 0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 0.0429 -0.7521 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8671 -0.9681 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9126 -0.7598 -2.5360 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1533 -2.1226 -2.1235 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9655 -2.7015 -1.5900 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1861 -1.8139 -1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6322 -1.0745 -2.4123 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5325 -3.8871 -2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9834 -3.9028 -3.6004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3064 -4.9006 -1.9763 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 -5.5983 -0.7318 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8705 -7.0208 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0143 -7.8930 -1.7666 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3769 -8.0283 -1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6667 -9.2861 -1.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 -4.9292 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0009 -4.5371 1.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2026 -4.6276 0.8290 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2670 -3.7748 0.3581 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7472 -4.1749 -0.9599 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7232 -3.3067 -1.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2426 -5.5412 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4425 -6.4162 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9097 -7.7228 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0019491 (Atrovimycin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 14.514 0.563 1.584 0.00 0.00 C+0 HETATM 2 C UNK 0 13.242 0.690 0.788 0.00 0.00 C+0 HETATM 3 C UNK 0 12.576 -0.454 0.591 0.00 0.00 C+0 HETATM 4 C UNK 0 11.345 -0.579 -0.132 0.00 0.00 C+0 HETATM 5 O UNK 0 11.462 -0.046 -1.450 0.00 0.00 O+0 HETATM 6 C UNK 0 10.047 -0.094 0.383 0.00 0.00 C+0 HETATM 7 O UNK 0 10.012 1.334 0.360 0.00 0.00 O+0 HETATM 8 C UNK 0 9.640 -0.440 1.757 0.00 0.00 C+0 HETATM 9 C UNK 0 10.495 -0.716 2.769 0.00 0.00 C+0 HETATM 10 C UNK 0 10.027 -0.980 4.059 0.00 0.00 C+0 HETATM 11 C UNK 0 8.700 -0.968 4.336 0.00 0.00 C+0 HETATM 12 C UNK 0 7.788 -0.685 3.296 0.00 0.00 C+0 HETATM 13 C UNK 0 8.258 -0.427 2.036 0.00 0.00 C+0 HETATM 14 C UNK 0 7.276 -0.180 0.970 0.00 0.00 C+0 HETATM 15 C UNK 0 5.988 -0.287 1.169 0.00 0.00 C+0 HETATM 16 C UNK 0 5.025 -0.038 0.069 0.00 0.00 C+0 HETATM 17 O UNK 0 5.531 0.212 -1.026 0.00 0.00 O+0 HETATM 18 N UNK 0 3.648 -0.106 0.312 0.00 0.00 N+0 HETATM 19 C UNK 0 2.641 0.043 -0.752 0.00 0.00 C+0 HETATM 20 C UNK 0 2.867 -0.968 -1.791 0.00 0.00 C+0 HETATM 21 O UNK 0 3.913 -0.760 -2.536 0.00 0.00 O+0 HETATM 22 N UNK 0 2.153 -2.123 -2.123 0.00 0.00 N+0 HETATM 23 C UNK 0 0.966 -2.701 -1.590 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.186 -1.814 -1.322 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.632 -1.075 -2.412 0.00 0.00 O+0 HETATM 26 C UNK 0 0.533 -3.887 -2.427 0.00 0.00 C+0 HETATM 27 O UNK 0 0.983 -3.903 -3.600 0.00 0.00 O+0 HETATM 28 N UNK 0 -0.306 -4.901 -1.976 0.00 0.00 N+0 HETATM 29 C UNK 0 -0.339 -5.598 -0.732 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.871 -7.021 -0.885 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.014 -7.893 -1.767 0.00 0.00 C+0 HETATM 32 C UNK 0 1.377 -8.028 -1.180 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.667 -9.286 -1.676 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.923 -4.929 0.435 0.00 0.00 C+0 HETATM 35 O UNK 0 0.001 -4.537 1.310 0.00 0.00 O+0 HETATM 36 N UNK 0 -2.203 -4.628 0.829 0.00 0.00 N+0 HETATM 37 C UNK 0 -3.267 -3.775 0.358 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.747 -4.175 -0.960 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.723 -3.307 -1.496 0.00 0.00 O+0 HETATM 40 C UNK 0 -4.243 -5.541 -1.159 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.442 -6.416 -0.135 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.910 -7.723 -0.354 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.173 -8.149 -1.608 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.977 -7.283 -2.667 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.526 -6.011 -2.450 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.330 -3.715 1.437 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.739 -3.651 2.623 0.00 0.00 O+0 HETATM 48 N UNK 0 -5.699 -3.724 1.362 0.00 0.00 N+0 HETATM 49 C UNK 0 -6.707 -2.758 1.018 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.989 -3.510 0.608 0.00 0.00 C+0 HETATM 51 O UNK 0 -7.659 -4.280 -0.515 0.00 0.00 O+0 HETATM 52 C UNK 0 -7.089 -1.945 2.241 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.639 -2.659 3.163 0.00 0.00 O+0 HETATM 54 N UNK 0 -6.917 -0.593 2.460 0.00 0.00 N+0 HETATM 55 C UNK 0 -7.421 0.560 1.763 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.664 1.138 2.426 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.788 0.140 2.461 0.00 0.00 C+0 HETATM 58 O UNK 0 -8.357 1.537 3.746 0.00 0.00 O+0 HETATM 59 C UNK 0 -7.598 0.405 0.309 0.00 0.00 C+0 HETATM 60 O UNK 0 -8.624 -0.222 -0.169 0.00 0.00 O+0 HETATM 61 N UNK 0 -6.712 0.905 -0.698 0.00 0.00 N+0 HETATM 62 C UNK 0 -6.274 2.324 -0.695 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.429 3.199 -1.154 0.00 0.00 C+0 HETATM 64 O UNK 0 -7.891 2.888 -2.417 0.00 0.00 O+0 HETATM 65 C UNK 0 -5.130 2.468 -1.577 0.00 0.00 C+0 HETATM 66 O UNK 0 -5.324 2.095 -2.806 0.00 0.00 O+0 HETATM 67 N UNK 0 -3.837 2.951 -1.278 0.00 0.00 N+0 HETATM 68 C UNK 0 -3.472 3.533 0.008 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.791 4.949 0.094 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.356 5.499 1.242 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.704 6.821 1.348 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.492 7.667 0.281 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.834 9.007 0.357 0.00 0.00 O+0 HETATM 74 C UNK 0 -3.934 7.162 -0.874 0.00 0.00 C+0 HETATM 75 C UNK 0 -3.589 5.808 -0.958 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.141 3.110 0.494 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.956 1.851 0.199 0.00 0.00 O+0 HETATM 78 N UNK 0 -1.133 3.755 1.156 0.00 0.00 N+0 HETATM 79 C UNK 0 -0.139 4.779 0.752 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.550 6.110 1.339 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.644 6.136 2.841 0.00 0.00 C+0 HETATM 82 C UNK 0 0.502 7.167 0.992 0.00 0.00 C+0 HETATM 83 C UNK 0 1.163 4.394 1.335 0.00 0.00 C+0 HETATM 84 O UNK 0 1.071 4.550 2.637 0.00 0.00 O+0 HETATM 85 N UNK 0 2.367 3.928 0.857 0.00 0.00 N+0 HETATM 86 C UNK 0 3.594 4.414 0.334 0.00 0.00 C+0 HETATM 87 C UNK 0 3.742 5.486 -0.612 0.00 0.00 C+0 HETATM 88 C UNK 0 3.316 5.544 -2.000 0.00 0.00 C+0 HETATM 89 C UNK 0 3.976 4.584 -2.968 0.00 0.00 C+0 HETATM 90 C UNK 0 1.827 5.374 -2.245 0.00 0.00 C+0 HETATM 91 C UNK 0 4.373 3.160 -0.167 0.00 0.00 C+0 HETATM 92 O UNK 0 5.624 3.308 -0.092 0.00 0.00 O+0 HETATM 93 O UNK 0 3.786 2.082 -0.611 0.00 0.00 O+0 HETATM 94 C UNK 0 2.758 1.490 -1.238 0.00 0.00 C+0 HETATM 95 C UNK 0 2.777 1.422 -2.746 0.00 0.00 C+0 HETATM 96 H UNK 0 15.046 -0.342 1.176 0.00 0.00 H+0 HETATM 97 H UNK 0 15.113 1.474 1.562 0.00 0.00 H+0 HETATM 98 H UNK 0 14.241 0.247 2.627 0.00 0.00 H+0 HETATM 99 H UNK 0 12.854 1.601 0.381 0.00 0.00 H+0 HETATM 100 H UNK 0 13.031 -1.400 1.016 0.00 0.00 H+0 HETATM 101 H UNK 0 11.154 -1.696 -0.375 0.00 0.00 H+0 HETATM 102 H UNK 0 11.665 -0.713 -2.117 0.00 0.00 H+0 HETATM 103 H UNK 0 9.271 -0.414 -0.325 0.00 0.00 H+0 HETATM 104 H UNK 0 10.531 1.693 1.128 0.00 0.00 H+0 HETATM 105 H UNK 0 11.567 -0.714 2.616 0.00 0.00 H+0 HETATM 106 H UNK 0 10.809 -1.191 4.815 0.00 0.00 H+0 HETATM 107 H UNK 0 8.366 -1.178 5.329 0.00 0.00 H+0 HETATM 108 H UNK 0 6.741 -0.699 3.599 0.00 0.00 H+0 HETATM 109 H UNK 0 7.590 0.132 -0.007 0.00 0.00 H+0 HETATM 110 H UNK 0 5.578 -0.554 2.119 0.00 0.00 H+0 HETATM 111 H UNK 0 3.297 -0.266 1.298 0.00 0.00 H+0 HETATM 112 H UNK 0 1.676 -0.066 -0.237 0.00 0.00 H+0 HETATM 113 H UNK 0 2.565 -2.725 -2.940 0.00 0.00 H+0 HETATM 114 H UNK 0 1.244 -3.161 -0.596 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.153 -1.325 -0.372 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.072 -2.565 -1.181 0.00 0.00 H+0 HETATM 117 H UNK 0 0.203 -0.784 -2.882 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.056 -5.187 -2.722 0.00 0.00 H+0 HETATM 119 H UNK 0 0.782 -5.822 -0.526 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.872 -6.897 -1.402 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.069 -7.534 0.053 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.027 -7.607 -2.820 0.00 0.00 H+0 HETATM 123 H UNK 0 2.107 -7.316 -1.563 0.00 0.00 H+0 HETATM 124 H UNK 0 1.718 -9.104 -1.267 0.00 0.00 H+0 HETATM 125 H UNK 0 1.228 -7.884 -0.065 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.722 -9.251 -1.981 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.027 -9.945 -2.306 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.549 -9.640 -0.623 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.500 -5.140 1.761 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.953 -2.689 0.287 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.891 -4.046 -1.685 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.374 -3.809 -2.030 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.279 -6.163 0.879 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.053 -8.374 0.495 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.548 -9.178 -1.778 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.202 -7.687 -3.658 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.394 -5.341 -3.276 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.153 -4.673 1.666 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.384 -2.124 0.206 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.736 -2.773 0.322 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.309 -4.170 1.458 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.817 -4.735 -0.306 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.293 -0.350 3.318 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.667 1.411 1.870 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.035 2.047 1.932 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.480 -0.893 2.197 0.00 0.00 H+0 HETATM 147 H UNK 0 -10.641 0.510 1.846 0.00 0.00 H+0 HETATM 148 H UNK 0 -10.173 0.084 3.506 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.283 0.706 4.308 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.371 0.256 -1.442 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.049 2.642 0.324 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.269 3.154 -0.388 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.088 4.256 -1.161 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.954 1.882 -2.529 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.084 2.902 -1.993 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.240 3.043 0.718 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.526 4.853 2.093 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.135 7.206 2.251 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.261 9.753 0.674 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.766 7.830 -1.711 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.158 5.451 -1.860 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.996 3.485 2.188 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.133 4.921 -0.328 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.473 6.506 0.849 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.426 6.920 3.106 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.029 5.207 3.265 0.00 0.00 H+0 HETATM 167 H UNK 0 0.276 6.536 3.331 0.00 0.00 H+0 HETATM 168 H UNK 0 0.384 7.545 -0.039 0.00 0.00 H+0 HETATM 169 H UNK 0 0.319 8.086 1.631 0.00 0.00 H+0 HETATM 170 H UNK 0 1.516 6.802 1.154 0.00 0.00 H+0 HETATM 171 H UNK 0 2.435 2.812 0.970 0.00 0.00 H+0 HETATM 172 H UNK 0 4.253 4.717 1.240 0.00 0.00 H+0 HETATM 173 H UNK 0 4.899 5.719 -0.669 0.00 0.00 H+0 HETATM 174 H UNK 0 3.417 6.465 -0.113 0.00 0.00 H+0 HETATM 175 H UNK 0 3.539 6.587 -2.385 0.00 0.00 H+0 HETATM 176 H UNK 0 4.545 3.777 -2.521 0.00 0.00 H+0 HETATM 177 H UNK 0 3.305 4.298 -3.815 0.00 0.00 H+0 HETATM 178 H UNK 0 4.778 5.189 -3.521 0.00 0.00 H+0 HETATM 179 H UNK 0 1.667 5.547 -3.342 0.00 0.00 H+0 HETATM 180 H UNK 0 1.331 6.146 -1.666 0.00 0.00 H+0 HETATM 181 H UNK 0 1.477 4.374 -2.006 0.00 0.00 H+0 HETATM 182 H UNK 0 1.729 1.930 -1.011 0.00 0.00 H+0 HETATM 183 H UNK 0 2.200 0.532 -3.065 0.00 0.00 H+0 HETATM 184 H UNK 0 2.243 2.351 -3.110 0.00 0.00 H+0 HETATM 185 H UNK 0 3.801 1.489 -3.119 0.00 0.00 H+0 CONECT 1 2 96 97 98 CONECT 2 1 3 99 CONECT 3 2 4 100 CONECT 4 3 5 6 101 CONECT 5 4 102 CONECT 6 4 7 8 103 CONECT 7 6 104 CONECT 8 6 9 13 CONECT 9 8 10 105 CONECT 10 9 11 106 CONECT 11 10 12 107 CONECT 12 11 13 108 CONECT 13 12 14 8 CONECT 14 13 15 109 CONECT 15 14 16 110 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 111 CONECT 19 18 20 94 112 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 113 CONECT 23 22 24 26 114 CONECT 24 23 25 115 116 CONECT 25 24 117 CONECT 26 23 27 28 CONECT 27 26 CONECT 28 26 29 118 CONECT 29 28 30 34 119 CONECT 30 29 31 120 121 CONECT 31 30 32 33 122 CONECT 32 31 123 124 125 CONECT 33 31 126 127 128 CONECT 34 29 35 36 CONECT 35 34 CONECT 36 34 37 129 CONECT 37 36 38 46 130 CONECT 38 37 39 40 131 CONECT 39 38 132 CONECT 40 38 41 45 CONECT 41 40 42 133 CONECT 42 41 43 134 CONECT 43 42 44 135 CONECT 44 43 45 136 CONECT 45 44 40 137 CONECT 46 37 47 48 CONECT 47 46 CONECT 48 46 49 138 CONECT 49 48 50 52 139 CONECT 50 49 51 140 141 CONECT 51 50 142 CONECT 52 49 53 54 CONECT 53 52 CONECT 54 52 55 143 CONECT 55 54 56 59 144 CONECT 56 55 57 58 145 CONECT 57 56 146 147 148 CONECT 58 56 149 CONECT 59 55 60 61 CONECT 60 59 CONECT 61 59 62 150 CONECT 62 61 63 65 151 CONECT 63 62 64 152 153 CONECT 64 63 154 CONECT 65 62 66 67 CONECT 66 65 CONECT 67 65 68 155 CONECT 68 67 69 76 156 CONECT 69 68 70 75 CONECT 70 69 71 157 CONECT 71 70 72 158 CONECT 72 71 73 74 CONECT 73 72 159 CONECT 74 72 75 160 CONECT 75 74 69 161 CONECT 76 68 77 78 CONECT 77 76 CONECT 78 76 79 162 CONECT 79 78 80 83 163 CONECT 80 79 81 82 164 CONECT 81 80 165 166 167 CONECT 82 80 168 169 170 CONECT 83 79 84 85 CONECT 84 83 CONECT 85 83 86 171 CONECT 86 85 87 91 172 CONECT 87 86 88 173 174 CONECT 88 87 89 90 175 CONECT 89 88 176 177 178 CONECT 90 88 179 180 181 CONECT 91 86 92 93 CONECT 92 91 CONECT 93 91 94 CONECT 94 93 95 19 182 CONECT 95 94 183 184 185 CONECT 96 1 CONECT 97 1 CONECT 98 1 CONECT 99 2 CONECT 100 3 CONECT 101 4 CONECT 102 5 CONECT 103 6 CONECT 104 7 CONECT 105 9 CONECT 106 10 CONECT 107 11 CONECT 108 12 CONECT 109 14 CONECT 110 15 CONECT 111 18 CONECT 112 19 CONECT 113 22 CONECT 114 23 CONECT 115 24 CONECT 116 24 CONECT 117 25 CONECT 118 28 CONECT 119 29 CONECT 120 30 CONECT 121 30 CONECT 122 31 CONECT 123 32 CONECT 124 32 CONECT 125 32 CONECT 126 33 CONECT 127 33 CONECT 128 33 CONECT 129 36 CONECT 130 37 CONECT 131 38 CONECT 132 39 CONECT 133 41 CONECT 134 42 CONECT 135 43 CONECT 136 44 CONECT 137 45 CONECT 138 48 CONECT 139 49 CONECT 140 50 CONECT 141 50 CONECT 142 51 CONECT 143 54 CONECT 144 55 CONECT 145 56 CONECT 146 57 CONECT 147 57 CONECT 148 57 CONECT 149 58 CONECT 150 61 CONECT 151 62 CONECT 152 63 CONECT 153 63 CONECT 154 64 CONECT 155 67 CONECT 156 68 CONECT 157 70 CONECT 158 71 CONECT 159 73 CONECT 160 74 CONECT 161 75 CONECT 162 78 CONECT 163 79 CONECT 164 80 CONECT 165 81 CONECT 166 81 CONECT 167 81 CONECT 168 82 CONECT 169 82 CONECT 170 82 CONECT 171 85 CONECT 172 86 CONECT 173 87 CONECT 174 87 CONECT 175 88 CONECT 176 89 CONECT 177 89 CONECT 178 89 CONECT 179 90 CONECT 180 90 CONECT 181 90 CONECT 182 94 CONECT 183 95 CONECT 184 95 CONECT 185 95 MASTER 0 0 0 0 0 0 0 0 185 0 376 0 END SMILES for NP0019491 (Atrovimycin)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([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])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[C@@]([H])(O[H])[C@@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)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])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H] INCHI for NP0019491 (Atrovimycin)InChI=1S/C65H90N10O20/c1-10-16-47(81)55(84)41-20-15-14-17-37(41)23-26-48(82)71-51-36(9)95-65(94)43(28-33(4)5)67-60(89)49(34(6)7)72-63(92)52(38-21-24-40(80)25-22-38)74-59(88)46(31-78)68-61(90)50(35(8)79)73-58(87)45(30-77)70-64(93)53(54(83)39-18-12-11-13-19-39)75-56(85)42(27-32(2)3)66-57(86)44(29-76)69-62(51)91/h10-26,32-36,42-47,49-55,76-81,83-84H,27-31H2,1-9H3,(H,66,86)(H,67,89)(H,68,90)(H,69,91)(H,70,93)(H,71,82)(H,72,92)(H,73,87)(H,74,88)(H,75,85)/b16-10+,26-23+/t35-,36+,42-,43-,44+,45+,46-,47+,49+,50-,51+,52-,53+,54-,55-/m1/s1 3D Structure for NP0019491 (Atrovimycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C65H90N10O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1331.4850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1330.63329 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E)-3-{2-[(1R,2S,3E)-1,2-dihydroxypent-3-en-1-yl]phenyl}-N-[(3R,6S,9R,12R,15R,18S,21S,24R,27S,30S,31S)-21-[(R)-hydroxy(phenyl)methyl]-15-[(1R)-1-hydroxyethyl]-12,18,27-tris(hydroxymethyl)-9-(4-hydroxyphenyl)-31-methyl-3,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E)-3-{2-[(1R,2S,3E)-1,2-dihydroxypent-3-en-1-yl]phenyl}-N-[(3R,6S,9R,12R,15R,18S,21S,24R,27S,30S,31S)-21-[(R)-hydroxy(phenyl)methyl]-15-[(1R)-1-hydroxyethyl]-12,18,27-tris(hydroxymethyl)-9-(4-hydroxyphenyl)-6-isopropyl-31-methyl-3,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C\[C@H](O)[C@H](O)C1=CC=CC=C1\C=C\C(=O)N[C@H]1[C@H](C)OC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC1=O)[C@H](O)C1=CC=CC=C1)[C@@H](C)O)C1=CC=C(O)C=C1)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H90N10O20/c1-10-16-47(81)55(84)41-20-15-14-17-37(41)23-26-48(82)71-51-36(9)95-65(94)43(28-33(4)5)67-60(89)49(34(6)7)72-63(92)52(38-21-24-40(80)25-22-38)74-59(88)46(31-78)68-61(90)50(35(8)79)73-58(87)45(30-77)70-64(93)53(54(83)39-18-12-11-13-19-39)75-56(85)42(27-32(2)3)66-57(86)44(29-76)69-62(51)91/h10-26,32-36,42-47,49-55,76-81,83-84H,27-31H2,1-9H3,(H,66,86)(H,67,89)(H,68,90)(H,69,91)(H,70,93)(H,71,82)(H,72,92)(H,73,87)(H,74,88)(H,75,85)/b16-10+,26-23+/t35-,36+,42-,43-,44+,45+,46-,47+,49+,50-,51+,52-,53+,54-,55-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TZSMAOIVOPIADO-ZNXQRINOSA-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 | NPA026766 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683185 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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