Showing NP-Card for A-90289 A (NP0010037)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:41:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:04:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0010037 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | A-90289 A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | A-90289A belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. A-90289 A is found in Streptomyces sp. SANK 60405. A-90289 A was first documented in 2011 (PMID: 21587261). Based on a literature review very few articles have been published on A-90289A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0010037 (A-90289 A)
Mrv1652307012121303D
171175 0 0 0 0 999 V2000
-0.6702 3.6853 8.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7472 3.0458 6.6361 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3292 3.5508 5.7280 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2874 2.9261 4.3555 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4455 3.5532 3.5728 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5891 3.0587 2.2005 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5337 3.2350 1.1989 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1091 4.5384 0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5176 5.6037 1.4468 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8292 5.5605 2.0874 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0521 5.3264 1.3121 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2389 4.0075 0.6174 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2674 2.8680 1.5613 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4515 1.5222 0.9856 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5071 0.9864 0.0013 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3798 1.6113 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4545 1.9535 -1.9115 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 1.8752 -2.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2209 2.4361 -3.3192 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5960 1.3853 -4.2404 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5194 0.7530 -3.5192 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3815 -0.6707 -3.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7290 1.2317 -4.1447 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9085 1.2750 -3.2710 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0456 1.6253 -3.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6996 2.7635 -3.5823 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8967 2.3866 -2.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8090 3.3872 -3.0966 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6214 4.5785 -2.1823 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7266 4.2350 -0.7835 N 0 0 2 0 0 0 0 0 0 0 0 0
6.6283 3.8828 -4.5140 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0004 5.1999 -4.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 3.6793 -4.6847 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5612 4.9429 -4.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2599 0.0569 -2.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3036 0.5376 -1.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0297 -0.5290 -1.1828 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.7829 -2.1275 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4145 -2.5743 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8669 -1.9565 2.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5547 -2.3316 3.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 -0.8956 2.4258 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0321 -0.4779 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7906 0.5047 1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1279 -1.4932 -2.3193 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3322 -1.3951 -3.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1446 -2.8371 -2.9299 S 0 0 1 0 0 6 0 0 0 0 0 0
6.8487 -3.7452 -4.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6493 -2.6021 -2.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8473 -3.7075 -1.5292 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9617 -1.0271 -3.1994 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4092 -0.6020 -4.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 2.6212 -4.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1952 2.8210 -5.7382 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7608 3.6572 -4.1557 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 5.0029 -4.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4963 3.6872 -3.5357 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3596 4.6084 -4.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9667 5.1334 -5.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 4.8622 -3.9438 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 0.5257 2.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7907 -0.1195 2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7605 0.1944 1.5094 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8846 -1.1269 3.3162 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5902 -1.6671 3.8083 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6870 -0.5964 4.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 -2.5531 2.8536 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5906 -3.7474 2.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7298 -4.0138 2.9483 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1239 -4.6820 1.5397 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8833 -5.8259 1.1720 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0383 -5.7637 -0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2419 -7.7460 0.2680 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.0124 -8.2596 0.9952 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3908 -9.2303 1.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3102 3.1474 8.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7971 1.9408 6.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7226 3.3809 6.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3055 3.2716 6.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5664 1.8484 4.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 4.6369 3.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3871 3.3033 4.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1113 5.0149 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5458 6.5202 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 6.0548 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 6.6076 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1834 6.1294 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 3.8412 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6806 2.0700 -2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1697 3.3595 -2.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8443 3.0263 -2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6717 5.1185 -2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.9637 4.6677 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6599 4.4796 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1699 3.2056 -5.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9913 5.2200 -4.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 3.2571 -5.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4842 5.2901 -5.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0883 -0.1371 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3496 -1.9369 -3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0010037 (A-90289 A)
RDKit 3D
171175 0 0 0 0 0 0 0 0999 V2000
-0.6702 3.6853 8.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7472 3.0458 6.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 3.5508 5.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2874 2.9261 4.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 3.5532 3.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5891 3.0587 2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5337 3.2350 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1091 4.5384 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 5.6037 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8292 5.5605 2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0521 5.3264 1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2389 4.0075 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 2.8680 1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4515 1.5222 0.9856 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5071 0.9864 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3798 1.6113 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4545 1.9535 -1.9115 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 1.8752 -2.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2209 2.4361 -3.3192 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5960 1.3853 -4.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5194 0.7530 -3.5192 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3815 -0.6707 -3.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7290 1.2317 -4.1447 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9085 1.2750 -3.2710 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0456 1.6253 -3.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6996 2.7635 -3.5823 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8967 2.3866 -2.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8090 3.3872 -3.0966 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6214 4.5785 -2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7266 4.2350 -0.7835 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6283 3.8828 -4.5140 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0004 5.1999 -4.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.5612 4.9429 -4.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.3036 0.5376 -1.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0297 -0.5290 -1.1828 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.7829 -2.1275 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.1446 -2.8371 -2.9299 S 0 0 1 0 0 6 0 0 0 0 0 0
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3.9617 -1.0271 -3.1994 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4092 -0.6020 -4.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 2.6212 -4.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1952 2.8210 -5.7382 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3577 5.0029 -4.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4963 3.6872 -3.5357 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.8443 3.0263 -2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.9272 3.2571 -5.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4842 5.2901 -5.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4725 -0.2596 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 -0.1371 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4160 -2.6282 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 -3.4272 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0628 -0.3868 3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
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19 20 1 0
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22118 1 0
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26123 1 1
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30127 1 0
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84170 1 0
84171 1 0
M END
3D SDF for NP0010037 (A-90289 A)
Mrv1652307012121303D
171175 0 0 0 0 999 V2000
-0.6702 3.6853 8.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7472 3.0458 6.6361 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3292 3.5508 5.7280 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2874 2.9261 4.3555 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4455 3.5532 3.5728 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5891 3.0587 2.2005 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5337 3.2350 1.1989 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1091 4.5384 0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5176 5.6037 1.4468 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8292 5.5605 2.0874 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0521 5.3264 1.3121 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2389 4.0075 0.6174 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2674 2.8680 1.5613 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4515 1.5222 0.9856 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5071 0.9864 0.0013 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3798 1.6113 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4545 1.9535 -1.9115 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 1.8752 -2.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2209 2.4361 -3.3192 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5960 1.3853 -4.2404 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5194 0.7530 -3.5192 N 0 0 1 0 0 0 0 0 0 0 0 0
0.3815 -0.6707 -3.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7290 1.2317 -4.1447 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9085 1.2750 -3.2710 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0456 1.6253 -3.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.8090 3.3872 -3.0966 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6214 4.5785 -2.1823 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7266 4.2350 -0.7835 N 0 0 2 0 0 0 0 0 0 0 0 0
6.6283 3.8828 -4.5140 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0004 5.1999 -4.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 3.6793 -4.6847 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5612 4.9429 -4.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2599 0.0569 -2.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3036 0.5376 -1.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0297 -0.5290 -1.1828 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.8669 -1.9565 2.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5547 -2.3316 3.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 -0.8956 2.4258 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0321 -0.4779 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7906 0.5047 1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1279 -1.4932 -2.3193 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3322 -1.3951 -3.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1446 -2.8371 -2.9299 S 0 0 1 0 0 6 0 0 0 0 0 0
6.8487 -3.7452 -4.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.9617 -1.0271 -3.1994 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.5417 2.6212 -4.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1952 2.8210 -5.7382 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3577 5.0029 -4.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0580 4.7118 7.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3579 3.6180 8.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7971 1.9408 6.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7226 3.3809 6.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 4.6565 5.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3055 3.2716 6.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6478 3.0969 3.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5664 1.8484 4.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 4.6369 3.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3871 3.3033 4.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 3.4933 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 1.9650 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 2.6694 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3073 2.5449 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3727 4.3593 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1113 5.0149 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5458 6.5202 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 6.0548 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 6.6076 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7825 4.9436 3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2800 1.9129 -5.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3826 0.6613 -4.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6612 -0.9416 -4.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0353 -0.9446 -4.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5774 -1.2706 -2.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 0.5877 -5.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6806 2.0700 -2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1697 3.3595 -2.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8443 3.0263 -2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6717 5.1185 -2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4573 5.2690 -2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9637 4.6677 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6599 4.4796 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1699 3.2056 -5.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9913 5.2200 -4.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 3.2571 -5.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4842 5.2901 -5.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4725 -0.2596 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0883 -0.1371 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4160 -2.6282 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7548 -3.4272 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0628 -0.3868 3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0181 -2.5115 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4540 -3.3585 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3496 -1.9369 -3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2682 -1.0838 -4.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 5.8057 -3.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8792 5.1542 -5.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1405 5.0106 -3.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4016 4.2535 -2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4340 4.2782 -4.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3968 -0.6773 4.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5590 -1.9606 3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8470 -2.3248 4.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0363 -0.1647 3.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 -1.0940 5.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 0.1053 4.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4162 -1.9983 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9396 -2.9183 3.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8543 -5.7506 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1750 -7.2906 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3525 -6.7684 -2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5289 -5.2270 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7027 -5.7440 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9699 -7.2554 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7199 -7.8541 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3059 -8.9229 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3537 -8.6957 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1282 -10.7882 0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7123 -10.3861 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0913 -11.1989 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4562 -7.1913 2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6036 -8.2761 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5203 -6.5087 3.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1558 -7.3916 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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8 9 1 0 0 0 0
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15 16 1 0 0 0 0
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43 44 1 0 0 0 0
44 45 2 0 0 0 0
37 46 1 0 0 0 0
46 47 1 0 0 0 0
48 47 1 6 0 0 0
48 49 2 0 0 0 0
48 50 2 0 0 0 0
48 51 1 0 0 0 0
46 52 1 0 0 0 0
52 53 1 0 0 0 0
23 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 61 1 0 0 0 0
14 62 1 0 0 0 0
62 63 1 0 0 0 0
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63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
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71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
76 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
79 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
58 19 1 0 0 0 0
82 72 1 0 0 0 0
33 26 1 0 0 0 0
52 35 1 0 0 0 0
44 38 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 0 0 0 0
2 89 1 0 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
4 92 1 0 0 0 0
4 93 1 0 0 0 0
5 94 1 0 0 0 0
5 95 1 0 0 0 0
6 96 1 0 0 0 0
6 97 1 0 0 0 0
7 98 1 0 0 0 0
7 99 1 0 0 0 0
8100 1 0 0 0 0
8101 1 0 0 0 0
9102 1 0 0 0 0
9103 1 0 0 0 0
10104 1 0 0 0 0
10105 1 0 0 0 0
11106 1 0 0 0 0
11107 1 0 0 0 0
12108 1 0 0 0 0
12109 1 0 0 0 0
13110 1 0 0 0 0
13111 1 0 0 0 0
14112 1 6 0 0 0
15113 1 0 0 0 0
15114 1 0 0 0 0
19115 1 6 0 0 0
20116 1 0 0 0 0
20117 1 0 0 0 0
22118 1 0 0 0 0
22119 1 0 0 0 0
22120 1 0 0 0 0
23121 1 6 0 0 0
24122 1 1 0 0 0
26123 1 1 0 0 0
28124 1 6 0 0 0
29125 1 0 0 0 0
29126 1 0 0 0 0
30127 1 0 0 0 0
30128 1 0 0 0 0
31129 1 6 0 0 0
32130 1 0 0 0 0
33131 1 6 0 0 0
34132 1 0 0 0 0
35133 1 1 0 0 0
37134 1 1 0 0 0
39135 1 0 0 0 0
40136 1 0 0 0 0
43137 1 0 0 0 0
46138 1 1 0 0 0
51139 1 0 0 0 0
52140 1 6 0 0 0
53141 1 0 0 0 0
57142 1 0 0 0 0
57143 1 0 0 0 0
57144 1 0 0 0 0
58145 1 1 0 0 0
61146 1 0 0 0 0
65147 1 0 0 0 0
65148 1 0 0 0 0
66149 1 1 0 0 0
67150 1 0 0 0 0
67151 1 0 0 0 0
67152 1 0 0 0 0
68153 1 0 0 0 0
68154 1 0 0 0 0
72155 1 1 0 0 0
74156 1 6 0 0 0
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75158 1 0 0 0 0
75159 1 0 0 0 0
76160 1 1 0 0 0
78161 1 0 0 0 0
78162 1 0 0 0 0
78163 1 0 0 0 0
79164 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 1 0 0 0
84169 1 0 0 0 0
84170 1 0 0 0 0
84171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0010037
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1([H])N(C(=O)[C@]([H])(N(C([H])([H])[H])C([H])([H])[C@@]1([H])OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@]([H])(O[H])[C@]1([H])O[H])[C@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[S](=O)(=O)O[H])[C@]1([H])O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H87N5O25S/c1-9-10-11-12-13-14-15-16-17-18-19-20-30(77-34(60)23-28(2)24-35(61)80-52-47(75-8)46(74-7)42(73-6)29(3)76-52)25-36(62)78-32-27-56(4)38(48(66)57(5)37(32)50(67)68)43(82-51-40(64)39(63)31(26-54)79-51)44-41(65)45(83-84(70,71)72)49(81-44)58-22-21-33(59)55-53(58)69/h21-22,28-32,37-47,49,51-52,63-65H,9-20,23-27,54H2,1-8H3,(H,67,68)(H,55,59,69)(H,70,71,72)/t28-,29+,30-,31+,32+,37+,38+,39-,40-,41+,42+,43-,44+,45+,46-,47+,49+,51+,52+/m0/s1
> <INCHI_KEY>
QEIIFQMHVIQJFR-UHFFFAOYSA-N
> <FORMULA>
C53H87N5O25S
> <MOLECULAR_WEIGHT>
1226.35
> <EXACT_MASS>
1225.541084495
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
123.28842010329136
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5R,6R)-2-[(S)-{[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2R,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxy-4-(sulfooxy)oxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-3-{[(3S)-3-methyl-5-oxo-5-{[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}hexadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid
> <ALOGPS_LOGP>
1.05
> <JCHEM_LOGP>
-2.622529765822571
> <ALOGPS_LOGS>
-3.77
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.7186798536550705
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8907651166311812
> <JCHEM_PKA_STRONGEST_BASIC>
8.74774376438325
> <JCHEM_POLAR_SURFACE_AREA>
404.0800000000001
> <JCHEM_REFRACTIVITY>
285.0663000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.08e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,6R)-2-[(S)-{[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2R,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxy-4-(sulfooxy)oxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-3-{[(3S)-3-methyl-5-oxo-5-{[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}hexadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0010037 (A-90289 A)
RDKit 3D
171175 0 0 0 0 0 0 0 0999 V2000
-0.6702 3.6853 8.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7472 3.0458 6.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 3.5508 5.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2874 2.9261 4.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 3.5532 3.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5891 3.0587 2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5337 3.2350 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1091 4.5384 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5176 5.6037 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8292 5.5605 2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0521 5.3264 1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2389 4.0075 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 2.8680 1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4515 1.5222 0.9856 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5071 0.9864 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3798 1.6113 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4545 1.9535 -1.9115 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2114 1.8752 -2.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2209 2.4361 -3.3192 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5960 1.3853 -4.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5194 0.7530 -3.5192 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3815 -0.6707 -3.7566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7290 1.2317 -4.1447 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9085 1.2750 -3.2710 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0456 1.6253 -3.9625 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6996 2.7635 -3.5823 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8967 2.3866 -2.9025 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8090 3.3872 -3.0966 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6214 4.5785 -2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7266 4.2350 -0.7835 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6283 3.8828 -4.5140 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0004 5.1999 -4.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1297 3.6793 -4.6847 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5612 4.9429 -4.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2599 0.0569 -2.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3036 0.5376 -1.6153 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0297 -0.5290 -1.1828 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5901 -1.0805 0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7829 -2.1275 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4145 -2.5743 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8669 -1.9565 2.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5547 -2.3316 3.7554 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6863 -0.8956 2.4258 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0321 -0.4779 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7906 0.5047 1.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1279 -1.4932 -2.3193 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3322 -1.3951 -3.0046 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1446 -2.8371 -2.9299 S 0 0 1 0 0 6 0 0 0 0 0 0
6.8487 -3.7452 -4.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6493 -2.6021 -2.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8473 -3.7075 -1.5292 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9617 -1.0271 -3.1994 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4092 -0.6020 -4.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 2.6212 -4.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1952 2.8210 -5.7382 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7608 3.6572 -4.1557 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3577 5.0029 -4.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4963 3.6872 -3.5357 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3596 4.6084 -4.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9667 5.1334 -5.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 4.8622 -3.9438 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 0.5257 2.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7907 -0.1195 2.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7605 0.1944 1.5094 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8846 -1.1269 3.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5902 -1.6671 3.8083 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6870 -0.5964 4.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8458 -2.5531 2.8536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5906 -3.7474 2.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7298 -4.0138 2.9483 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1239 -4.6820 1.5397 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8833 -5.8259 1.1720 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0383 -5.7637 -0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7813 -6.7555 -0.7677 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9545 -6.1055 -1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2419 -7.7460 0.2680 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8867 -8.7792 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2430 -8.8340 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0124 -8.2596 0.9952 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3908 -9.2303 1.9267 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8146 -10.4382 1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2626 -7.1205 1.6387 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9006 -7.1918 1.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 -7.3307 2.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3102 3.1474 8.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0580 4.7118 7.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3579 3.6180 8.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7971 1.9408 6.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7226 3.3809 6.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 4.6565 5.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3055 3.2716 6.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6478 3.0969 3.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5664 1.8484 4.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 4.6369 3.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3871 3.3033 4.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 3.4933 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8757 1.9650 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9237 2.6694 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3073 2.5449 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3727 4.3593 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1113 5.0149 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5458 6.5202 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 6.0548 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 6.6076 2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7825 4.9436 3.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9523 5.4443 1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1834 6.1294 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5963 3.8412 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2816 4.0605 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1806 2.9870 2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4402 2.8482 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1558 -7.3916 2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
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84170 1 0
84171 1 0
M END
PDB for NP0010037 (A-90289 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 -0.670 3.685 8.014 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.747 3.046 6.636 0.00 0.00 C+0 HETATM 3 C UNK 0 0.329 3.551 5.728 0.00 0.00 C+0 HETATM 4 C UNK 0 0.287 2.926 4.356 0.00 0.00 C+0 HETATM 5 C UNK 0 1.446 3.553 3.573 0.00 0.00 C+0 HETATM 6 C UNK 0 1.589 3.059 2.200 0.00 0.00 C+0 HETATM 7 C UNK 0 0.534 3.235 1.199 0.00 0.00 C+0 HETATM 8 C UNK 0 0.109 4.538 0.716 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.518 5.604 1.447 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.829 5.561 2.087 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.052 5.326 1.312 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.239 4.008 0.617 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.267 2.868 1.561 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.451 1.522 0.986 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.507 0.986 0.001 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.380 1.611 -1.316 0.00 0.00 C+0 HETATM 17 O UNK 0 -3.454 1.954 -1.912 0.00 0.00 O+0 HETATM 18 O UNK 0 -1.211 1.875 -2.013 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.221 2.436 -3.319 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.596 1.385 -4.240 0.00 0.00 C+0 HETATM 21 N UNK 0 0.519 0.753 -3.519 0.00 0.00 N+0 HETATM 22 C UNK 0 0.382 -0.671 -3.757 0.00 0.00 C+0 HETATM 23 C UNK 0 1.729 1.232 -4.145 0.00 0.00 C+0 HETATM 24 C UNK 0 2.909 1.275 -3.271 0.00 0.00 C+0 HETATM 25 O UNK 0 4.046 1.625 -3.962 0.00 0.00 O+0 HETATM 26 C UNK 0 4.700 2.764 -3.582 0.00 0.00 C+0 HETATM 27 O UNK 0 5.897 2.387 -2.902 0.00 0.00 O+0 HETATM 28 C UNK 0 6.809 3.387 -3.097 0.00 0.00 C+0 HETATM 29 C UNK 0 6.621 4.579 -2.182 0.00 0.00 C+0 HETATM 30 N UNK 0 6.727 4.235 -0.784 0.00 0.00 N+0 HETATM 31 C UNK 0 6.628 3.883 -4.514 0.00 0.00 C+0 HETATM 32 O UNK 0 7.000 5.200 -4.664 0.00 0.00 O+0 HETATM 33 C UNK 0 5.130 3.679 -4.685 0.00 0.00 C+0 HETATM 34 O UNK 0 4.561 4.943 -4.642 0.00 0.00 O+0 HETATM 35 C UNK 0 3.260 0.057 -2.457 0.00 0.00 C+0 HETATM 36 O UNK 0 4.304 0.538 -1.615 0.00 0.00 O+0 HETATM 37 C UNK 0 5.030 -0.529 -1.183 0.00 0.00 C+0 HETATM 38 N UNK 0 4.590 -1.081 0.062 0.00 0.00 N+0 HETATM 39 C UNK 0 3.783 -2.127 0.185 0.00 0.00 C+0 HETATM 40 C UNK 0 3.414 -2.574 1.451 0.00 0.00 C+0 HETATM 41 C UNK 0 3.867 -1.956 2.599 0.00 0.00 C+0 HETATM 42 O UNK 0 3.555 -2.332 3.755 0.00 0.00 O+0 HETATM 43 N UNK 0 4.686 -0.896 2.426 0.00 0.00 N+0 HETATM 44 C UNK 0 5.032 -0.478 1.203 0.00 0.00 C+0 HETATM 45 O UNK 0 5.791 0.505 1.108 0.00 0.00 O+0 HETATM 46 C UNK 0 5.128 -1.493 -2.319 0.00 0.00 C+0 HETATM 47 O UNK 0 6.332 -1.395 -3.005 0.00 0.00 O+0 HETATM 48 S UNK 0 7.145 -2.837 -2.930 0.00 0.00 S+0 HETATM 49 O UNK 0 6.849 -3.745 -4.096 0.00 0.00 O+0 HETATM 50 O UNK 0 8.649 -2.602 -2.976 0.00 0.00 O+0 HETATM 51 O UNK 0 6.847 -3.708 -1.529 0.00 0.00 O+0 HETATM 52 C UNK 0 3.962 -1.027 -3.199 0.00 0.00 C+0 HETATM 53 O UNK 0 4.409 -0.602 -4.453 0.00 0.00 O+0 HETATM 54 C UNK 0 1.542 2.621 -4.681 0.00 0.00 C+0 HETATM 55 O UNK 0 2.195 2.821 -5.738 0.00 0.00 O+0 HETATM 56 N UNK 0 0.761 3.657 -4.156 0.00 0.00 N+0 HETATM 57 C UNK 0 1.358 5.003 -4.272 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.496 3.687 -3.536 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.360 4.608 -4.385 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.967 5.133 -5.441 0.00 0.00 O+0 HETATM 61 O UNK 0 -2.640 4.862 -3.944 0.00 0.00 O+0 HETATM 62 O UNK 0 -3.594 0.526 2.023 0.00 0.00 O+0 HETATM 63 C UNK 0 -4.791 -0.120 2.245 0.00 0.00 C+0 HETATM 64 O UNK 0 -5.761 0.194 1.509 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.885 -1.127 3.316 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.590 -1.667 3.808 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.687 -0.596 4.383 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.846 -2.553 2.854 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.591 -3.747 2.464 0.00 0.00 C+0 HETATM 70 O UNK 0 -4.730 -4.014 2.948 0.00 0.00 O+0 HETATM 71 O UNK 0 -3.124 -4.682 1.540 0.00 0.00 O+0 HETATM 72 C UNK 0 -3.883 -5.826 1.172 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.038 -5.764 -0.193 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.781 -6.755 -0.768 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.955 -6.106 -1.488 0.00 0.00 C+0 HETATM 76 C UNK 0 -5.242 -7.746 0.268 0.00 0.00 C+0 HETATM 77 O UNK 0 -5.887 -8.779 -0.416 0.00 0.00 O+0 HETATM 78 C UNK 0 -7.243 -8.834 -0.034 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.012 -8.260 0.995 0.00 0.00 C+0 HETATM 80 O UNK 0 -4.391 -9.230 1.927 0.00 0.00 O+0 HETATM 81 C UNK 0 -3.815 -10.438 1.580 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.263 -7.120 1.639 0.00 0.00 C+0 HETATM 83 O UNK 0 -1.901 -7.192 1.447 0.00 0.00 O+0 HETATM 84 C UNK 0 -1.247 -7.331 2.684 0.00 0.00 C+0 HETATM 85 H UNK 0 -1.310 3.147 8.744 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.058 4.712 7.931 0.00 0.00 H+0 HETATM 87 H UNK 0 0.358 3.618 8.429 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.797 1.941 6.683 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.723 3.381 6.199 0.00 0.00 H+0 HETATM 90 H UNK 0 0.363 4.657 5.687 0.00 0.00 H+0 HETATM 91 H UNK 0 1.306 3.272 6.226 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.648 3.097 3.854 0.00 0.00 H+0 HETATM 93 H UNK 0 0.566 1.848 4.445 0.00 0.00 H+0 HETATM 94 H UNK 0 1.267 4.637 3.600 0.00 0.00 H+0 HETATM 95 H UNK 0 2.387 3.303 4.165 0.00 0.00 H+0 HETATM 96 H UNK 0 2.547 3.493 1.730 0.00 0.00 H+0 HETATM 97 H UNK 0 1.876 1.965 2.264 0.00 0.00 H+0 HETATM 98 H UNK 0 0.924 2.669 0.256 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.307 2.545 1.491 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.373 4.359 -0.310 0.00 0.00 H+0 HETATM 101 H UNK 0 1.111 5.015 0.310 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.546 6.520 0.699 0.00 0.00 H+0 HETATM 103 H UNK 0 0.211 6.055 2.200 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.962 6.608 2.553 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.783 4.944 3.037 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.952 5.444 1.980 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.183 6.129 0.557 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.596 3.841 -0.246 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.282 4.061 0.165 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.181 2.987 2.272 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.440 2.848 2.303 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.487 1.525 0.496 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.496 0.757 0.448 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.878 -0.077 -0.229 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.264 2.547 -3.656 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.280 1.913 -5.153 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.383 0.661 -4.528 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.661 -0.942 -4.072 0.00 0.00 H+0 HETATM 119 H UNK 0 1.035 -0.945 -4.605 0.00 0.00 H+0 HETATM 120 H UNK 0 0.577 -1.271 -2.848 0.00 0.00 H+0 HETATM 121 H UNK 0 1.928 0.588 -5.015 0.00 0.00 H+0 HETATM 122 H UNK 0 2.681 2.070 -2.472 0.00 0.00 H+0 HETATM 123 H UNK 0 4.170 3.360 -2.800 0.00 0.00 H+0 HETATM 124 H UNK 0 7.844 3.026 -2.980 0.00 0.00 H+0 HETATM 125 H UNK 0 5.672 5.119 -2.416 0.00 0.00 H+0 HETATM 126 H UNK 0 7.457 5.269 -2.413 0.00 0.00 H+0 HETATM 127 H UNK 0 5.964 4.668 -0.219 0.00 0.00 H+0 HETATM 128 H UNK 0 7.660 4.480 -0.387 0.00 0.00 H+0 HETATM 129 H UNK 0 7.170 3.206 -5.200 0.00 0.00 H+0 HETATM 130 H UNK 0 7.991 5.220 -4.557 0.00 0.00 H+0 HETATM 131 H UNK 0 4.927 3.257 -5.695 0.00 0.00 H+0 HETATM 132 H UNK 0 4.484 5.290 -5.550 0.00 0.00 H+0 HETATM 133 H UNK 0 2.473 -0.260 -1.776 0.00 0.00 H+0 HETATM 134 H UNK 0 6.088 -0.137 -1.027 0.00 0.00 H+0 HETATM 135 H UNK 0 3.416 -2.628 -0.702 0.00 0.00 H+0 HETATM 136 H UNK 0 2.755 -3.427 1.508 0.00 0.00 H+0 HETATM 137 H UNK 0 5.063 -0.387 3.256 0.00 0.00 H+0 HETATM 138 H UNK 0 5.018 -2.511 -1.952 0.00 0.00 H+0 HETATM 139 H UNK 0 7.454 -3.358 -0.804 0.00 0.00 H+0 HETATM 140 H UNK 0 3.350 -1.937 -3.370 0.00 0.00 H+0 HETATM 141 H UNK 0 5.268 -1.084 -4.635 0.00 0.00 H+0 HETATM 142 H UNK 0 0.674 5.806 -3.991 0.00 0.00 H+0 HETATM 143 H UNK 0 1.879 5.154 -5.212 0.00 0.00 H+0 HETATM 144 H UNK 0 2.140 5.011 -3.447 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.402 4.253 -2.587 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.434 4.278 -4.256 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.397 -0.677 4.233 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.559 -1.961 3.046 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.847 -2.325 4.695 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.036 -0.165 3.624 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.999 -1.094 5.125 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.297 0.105 4.959 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.416 -1.998 1.992 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.940 -2.918 3.424 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.854 -5.751 1.739 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.175 -7.291 -1.536 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.353 -6.768 -2.275 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.529 -5.227 -2.025 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.703 -5.744 -0.775 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.970 -7.255 0.923 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.720 -7.854 -0.292 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.306 -8.923 1.073 0.00 0.00 H+0 HETATM 163 H UNK 0 -7.771 -9.628 -0.561 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.354 -8.696 0.215 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.128 -10.788 0.576 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.712 -10.386 1.579 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.091 -11.199 2.325 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.456 -7.191 2.737 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.604 -8.276 3.193 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.520 -6.509 3.381 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.156 -7.392 2.574 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 88 89 CONECT 3 2 4 90 91 CONECT 4 3 5 92 93 CONECT 5 4 6 94 95 CONECT 6 5 7 96 97 CONECT 7 6 8 98 99 CONECT 8 7 9 100 101 CONECT 9 8 10 102 103 CONECT 10 9 11 104 105 CONECT 11 10 12 106 107 CONECT 12 11 13 108 109 CONECT 13 12 14 110 111 CONECT 14 13 15 62 112 CONECT 15 14 16 113 114 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 58 115 CONECT 20 19 21 116 117 CONECT 21 20 22 23 CONECT 22 21 118 119 120 CONECT 23 21 24 54 121 CONECT 24 23 25 35 122 CONECT 25 24 26 CONECT 26 25 27 33 123 CONECT 27 26 28 CONECT 28 27 29 31 124 CONECT 29 28 30 125 126 CONECT 30 29 127 128 CONECT 31 28 32 33 129 CONECT 32 31 130 CONECT 33 31 34 26 131 CONECT 34 33 132 CONECT 35 24 36 52 133 CONECT 36 35 37 CONECT 37 36 38 46 134 CONECT 38 37 39 44 CONECT 39 38 40 135 CONECT 40 39 41 136 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 137 CONECT 44 43 45 38 CONECT 45 44 CONECT 46 37 47 52 138 CONECT 47 46 48 CONECT 48 47 49 50 51 CONECT 49 48 CONECT 50 48 CONECT 51 48 139 CONECT 52 46 53 35 140 CONECT 53 52 141 CONECT 54 23 55 56 CONECT 55 54 CONECT 56 54 57 58 CONECT 57 56 142 143 144 CONECT 58 56 59 19 145 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 146 CONECT 62 14 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 147 148 CONECT 66 65 67 68 149 CONECT 67 66 150 151 152 CONECT 68 66 69 153 154 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 CONECT 72 71 73 82 155 CONECT 73 72 74 CONECT 74 73 75 76 156 CONECT 75 74 157 158 159 CONECT 76 74 77 79 160 CONECT 77 76 78 CONECT 78 77 161 162 163 CONECT 79 76 80 82 164 CONECT 80 79 81 CONECT 81 80 165 166 167 CONECT 82 79 83 72 168 CONECT 83 82 84 CONECT 84 83 169 170 171 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 2 CONECT 90 3 CONECT 91 3 CONECT 92 4 CONECT 93 4 CONECT 94 5 CONECT 95 5 CONECT 96 6 CONECT 97 6 CONECT 98 7 CONECT 99 7 CONECT 100 8 CONECT 101 8 CONECT 102 9 CONECT 103 9 CONECT 104 10 CONECT 105 10 CONECT 106 11 CONECT 107 11 CONECT 108 12 CONECT 109 12 CONECT 110 13 CONECT 111 13 CONECT 112 14 CONECT 113 15 CONECT 114 15 CONECT 115 19 CONECT 116 20 CONECT 117 20 CONECT 118 22 CONECT 119 22 CONECT 120 22 CONECT 121 23 CONECT 122 24 CONECT 123 26 CONECT 124 28 CONECT 125 29 CONECT 126 29 CONECT 127 30 CONECT 128 30 CONECT 129 31 CONECT 130 32 CONECT 131 33 CONECT 132 34 CONECT 133 35 CONECT 134 37 CONECT 135 39 CONECT 136 40 CONECT 137 43 CONECT 138 46 CONECT 139 51 CONECT 140 52 CONECT 141 53 CONECT 142 57 CONECT 143 57 CONECT 144 57 CONECT 145 58 CONECT 146 61 CONECT 147 65 CONECT 148 65 CONECT 149 66 CONECT 150 67 CONECT 151 67 CONECT 152 67 CONECT 153 68 CONECT 154 68 CONECT 155 72 CONECT 156 74 CONECT 157 75 CONECT 158 75 CONECT 159 75 CONECT 160 76 CONECT 161 78 CONECT 162 78 CONECT 163 78 CONECT 164 79 CONECT 165 81 CONECT 166 81 CONECT 167 81 CONECT 168 82 CONECT 169 84 CONECT 170 84 CONECT 171 84 MASTER 0 0 0 0 0 0 0 0 171 0 350 0 END SMILES for NP0010037 (A-90289 A)[H]OC(=O)[C@]1([H])N(C(=O)[C@]([H])(N(C([H])([H])[H])C([H])([H])[C@@]1([H])OC(=O)C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@]([H])(O[H])[C@]1([H])O[H])[C@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[S](=O)(=O)O[H])[C@]1([H])O[H])C([H])([H])[H] INCHI for NP0010037 (A-90289 A)InChI=1S/C53H87N5O25S/c1-9-10-11-12-13-14-15-16-17-18-19-20-30(77-34(60)23-28(2)24-35(61)80-52-47(75-8)46(74-7)42(73-6)29(3)76-52)25-36(62)78-32-27-56(4)38(48(66)57(5)37(32)50(67)68)43(82-51-40(64)39(63)31(26-54)79-51)44-41(65)45(83-84(70,71)72)49(81-44)58-22-21-33(59)55-53(58)69/h21-22,28-32,37-47,49,51-52,63-65H,9-20,23-27,54H2,1-8H3,(H,67,68)(H,55,59,69)(H,70,71,72)/t28-,29+,30-,31+,32+,37+,38+,39-,40-,41+,42+,43-,44+,45+,46-,47+,49+,51+,52+/m0/s1 3D Structure for NP0010037 (A-90289 A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H87N5O25S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1226.3500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1225.54108 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,5R,6R)-2-[(S)-{[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2R,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxy-4-(sulfooxy)oxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-3-{[(3S)-3-methyl-5-oxo-5-{[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}hexadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,5R,6R)-2-[(S)-{[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}[(2R,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxy-4-(sulfooxy)oxolan-2-yl]methyl]-1,4-dimethyl-6-{[(3S)-3-{[(3S)-3-methyl-5-oxo-5-{[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}pentanoyl]oxy}hexadecanoyl]oxy}-3-oxo-1,4-diazepane-5-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCC(CC(=O)OC1CN(C)C(C(OC2OC(CN)C(O)C2O)C2OC(C(OS(O)(=O)=O)C2O)N2C=CC(=O)NC2=O)C(=O)N(C)C1C(O)=O)OC(=O)CC(C)CC(=O)OC1OC(C)C(OC)C(OC)C1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H87N5O25S/c1-9-10-11-12-13-14-15-16-17-18-19-20-30(77-34(60)23-28(2)24-35(61)80-52-47(75-8)46(74-7)42(73-6)29(3)76-52)25-36(62)78-32-27-56(4)38(48(66)57(5)37(32)50(67)68)43(82-51-40(64)39(63)31(26-54)79-51)44-41(65)45(83-84(70,71)72)49(81-44)58-22-21-33(59)55-53(58)69/h21-22,28-32,37-47,49,51-52,63-65H,9-20,23-27,54H2,1-8H3,(H,67,68)(H,55,59,69)(H,70,71,72) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QEIIFQMHVIQJFR-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Dipeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic 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 | NPA002100 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443911 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102109017 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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