Showing NP-Card for [D-Asp3,Thr7]MC‐RR (NP0007134)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 04:00:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:56:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007134 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Asp3,Thr7]MC‐RR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (5R,8S,11R,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20,25-heptahydroxy-2-(1-hydroxyethyl)-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid 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. [D-Asp3,Thr7]MC‐RR is found in Planktothrix rubescens. Based on a literature review very few articles have been published on (5R,8S,11R,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20,25-heptahydroxy-2-(1-hydroxyethyl)-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007134 ([D-Asp3,Thr7]MC‐RR)
Mrv1652307012119093D
149150 0 0 0 0 999 V2000
7.7473 2.9044 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 1.6265 1.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5242 0.9049 0.7936 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5157 -0.4684 1.2929 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9033 -0.6591 1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3883 0.4416 2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7693 0.4922 2.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4463 -0.6318 2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9574 -1.7631 2.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6093 -1.8059 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0102 1.0161 -0.7096 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7852 0.3037 -1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5947 1.0551 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6935 0.1337 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2275 -1.0182 -1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4101 0.4219 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3315 -0.0028 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0559 0.4030 -0.1384 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6614 -0.3773 0.9702 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 -1.5172 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 -1.4586 1.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9468 -2.7668 0.3245 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0325 -2.8250 -0.7246 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9271 -4.1270 -1.4458 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2557 -5.4121 -0.6900 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4030 -6.2653 -1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 -6.6960 -2.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5862 -7.5219 -3.2848 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 -6.8431 -3.4429 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3421 -3.2917 -0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6105 -2.6915 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0416 -1.4166 -0.5914 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2586 -0.9340 0.2308 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8038 -0.7150 1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 -1.5821 2.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3362 -1.8537 0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5350 -1.8399 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3006 -2.8430 0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9560 -0.7891 1.6364 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3121 -1.0896 2.3680 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2887 -1.4036 1.2496 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7347 -1.0084 1.7135 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8514 -1.8283 2.9481 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1621 -3.0422 2.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5885 -3.8486 1.7820 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1762 0.5466 1.1559 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 1.0578 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6717 1.6974 -0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8074 1.0090 -1.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5608 0.0920 -2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6646 2.3402 -1.9398 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8947 3.3851 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1167 3.9956 -2.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7596 3.8416 0.0174 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2369 5.2935 0.0426 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1403 6.0323 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8794 5.8486 1.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4032 3.7650 0.5268 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 4.7094 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1212 4.7490 2.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 5.7542 0.0338 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.5329 3.7634 -0.8568 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0842 3.7001 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2248 2.5084 1.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6815 4.7565 1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3473 3.2122 -1.8566 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 2.2699 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 2.5424 -1.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0925 0.8884 -1.1365 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2514 0.1629 -2.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3771 3.1180 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4023 3.3834 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8455 3.5442 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4415 1.4465 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5954 -1.2559 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7350 -0.7788 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7882 1.2820 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1194 1.3677 3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5556 -0.5878 2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.1430 -2.6514 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2610 2.1347 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5854 1.0037 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2398 0.0790 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4467 -0.5084 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0707 1.9910 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2136 -1.4626 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5737 -1.9405 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0748 -1.0624 -2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 0.8985 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 -0.6020 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4426 1.4689 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0840 -0.0486 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 -3.5794 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7499 -2.1238 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0378 -2.7397 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9461 -4.2329 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6653 -4.0967 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2842 -5.5429 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8681 -5.4318 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 -6.9964 -4.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 -8.3668 -2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3662 -7.7717 -3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 -6.1052 -4.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 -4.2673 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 -0.6617 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 -1.6027 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 0.0756 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7846 1.0243 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4043 -2.5545 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.6883 0.0385 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.4924 -3.2315 4.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8844 -4.4390 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5468 -4.0018 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0699 1.2699 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8182 0.5547 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6328 0.2236 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3311 -0.9690 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1198 0.2104 -3.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1982 2.5676 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4644 3.2415 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4067 5.2074 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1739 6.2327 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6165 7.0477 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8643 5.5728 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6128 6.8108 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 2.7428 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 6.2628 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4327 6.5636 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7226 4.7952 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2145 3.6119 -2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0561 0.7765 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3768 0.4128 -3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1796 0.5884 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 -0.8738 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0 0 0 0
3 4 1 0 0 0 0
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6 7 1 0 0 0 0
7 8 2 0 0 0 0
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44 45 1 0 0 0 0
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71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
10 5 1 0 0 0 0
73 18 1 0 0 0 0
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10 85 1 0 0 0 0
11 86 1 6 0 0 0
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22 98 1 1 0 0 0
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M END
3D MOL for NP0007134 ([D-Asp3,Thr7]MC‐RR)
RDKit 3D
149150 0 0 0 0 0 0 0 0999 V2000
7.7473 2.9044 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 1.6265 1.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5242 0.9049 0.7936 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5157 -0.4684 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9033 -0.6591 1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3883 0.4416 2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7693 0.4922 2.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4463 -0.6318 2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9574 -1.7631 2.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6093 -1.8059 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0102 1.0161 -0.7096 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7852 0.3037 -1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5947 1.0551 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6935 0.1337 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2275 -1.0182 -1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4101 0.4219 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3315 -0.0028 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0559 0.4030 -0.1384 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6614 -0.3773 0.9702 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 -1.5172 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 -1.4586 1.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9468 -2.7668 0.3245 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0325 -2.8250 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 -4.1270 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2557 -5.4121 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4030 -6.2653 -1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 -6.6960 -2.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5862 -7.5219 -3.2848 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 -6.8431 -3.4429 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3421 -3.2917 -0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6105 -2.6915 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 -3.3895 0.5773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0416 -1.4166 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2586 -0.9340 0.2308 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8038 -0.7150 1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 -1.5821 2.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3362 -1.8537 0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5350 -1.8399 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3006 -2.8430 0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9560 -0.7891 1.6364 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3121 -1.0896 2.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2887 -1.4036 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7347 -1.0084 1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8514 -1.8283 2.9481 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1621 -3.0422 2.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1786 -3.7043 4.1664 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1762 0.5466 1.1559 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 1.0578 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6717 1.6974 -0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5608 0.0920 -2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6646 2.3402 -1.9398 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8947 3.3851 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1167 3.9956 -2.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7596 3.8416 0.0174 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2369 5.2935 0.0426 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1403 6.0323 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8794 5.8486 1.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4032 3.7650 0.5268 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 4.7094 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1212 4.7490 2.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 5.7542 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1127 5.1153 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5329 3.7634 -0.8568 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0842 3.7001 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2248 2.5084 1.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6815 4.7565 1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3473 3.2122 -1.8566 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 2.2699 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 2.5424 -1.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0925 0.8884 -1.1365 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2514 0.1629 -2.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3771 3.1180 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4023 3.3834 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8455 3.5442 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.5954 -1.2559 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7350 -0.7788 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7882 1.2820 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1194 1.3677 3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5556 -0.5878 2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5138 -2.6764 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1430 -2.6514 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2610 2.1347 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5854 1.0037 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2398 0.0790 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4467 -0.5084 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5737 -1.9405 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0748 -1.0624 -2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 0.8985 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 -0.6020 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4426 1.4689 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0840 -0.0486 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 -3.5794 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8681 -5.4318 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 -6.9964 -4.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 -8.3668 -2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3662 -7.7717 -3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 -6.1052 -4.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 -4.2673 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 -0.6617 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 -1.6027 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 0.0756 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7846 1.0243 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2349 -2.5450 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2525 -0.6874 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6007 -0.1604 2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1497 -1.8659 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4043 -2.5545 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1178 -1.0592 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4258 -1.2074 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6883 0.0385 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7819 -4.6368 4.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1739 6.2327 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6165 7.0477 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7226 4.7952 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0561 0.7765 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3768 0.4128 -3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1796 0.5884 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 -0.8738 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
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20 22 1 0
22 23 1 0
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26 27 2 3
27 28 1 0
27 29 1 0
22 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
34 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
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43 44 1 0
44 45 1 0
45 46 2 3
46 47 1 0
46 48 1 0
41 49 1 0
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50 51 2 0
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54 55 1 0
55 56 2 0
55 57 1 0
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58 60 1 0
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71 73 1 0
73 74 1 0
10 5 1 0
73 18 1 0
1 75 1 0
1 76 1 0
1 77 1 0
3 78 1 6
4 79 1 0
4 80 1 0
6 81 1 0
7 82 1 0
8 83 1 0
9 84 1 0
10 85 1 0
11 86 1 6
12 87 1 0
12 88 1 0
12 89 1 0
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15 91 1 0
15 92 1 0
15 93 1 0
16 94 1 0
17 95 1 0
18 96 1 1
19 97 1 0
22 98 1 1
23 99 1 0
23100 1 0
24101 1 0
24102 1 0
25103 1 0
25104 1 0
28105 1 0
28106 1 0
29107 1 0
29108 1 0
30109 1 0
33110 1 0
33111 1 0
34112 1 6
37113 1 0
38114 1 0
41115 1 1
42116 1 0
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43118 1 0
43119 1 0
44120 1 0
44121 1 0
47122 1 0
47123 1 0
48124 1 0
48125 1 0
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52127 1 1
53128 1 0
53129 1 0
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58133 1 1
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59135 1 0
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60137 1 0
61138 1 0
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65141 1 0
65142 1 0
66143 1 1
69144 1 0
70145 1 0
73146 1 1
74147 1 0
74148 1 0
74149 1 0
M END
3D SDF for NP0007134 ([D-Asp3,Thr7]MC‐RR)
Mrv1652307012119093D
149150 0 0 0 0 999 V2000
7.7473 2.9044 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 1.6265 1.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5242 0.9049 0.7936 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5157 -0.4684 1.2929 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9033 -0.6591 1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3883 0.4416 2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7693 0.4922 2.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4463 -0.6318 2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9574 -1.7631 2.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6093 -1.8059 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0102 1.0161 -0.7096 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7852 0.3037 -1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5947 1.0551 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6935 0.1337 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2275 -1.0182 -1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4101 0.4219 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3315 -0.0028 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0559 0.4030 -0.1384 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6614 -0.3773 0.9702 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 -1.5172 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 -1.4586 1.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9468 -2.7668 0.3245 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0325 -2.8250 -0.7246 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9271 -4.1270 -1.4458 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2557 -5.4121 -0.6900 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4030 -6.2653 -1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 -6.6960 -2.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5862 -7.5219 -3.2848 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0416 -1.4166 -0.5914 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2586 -0.9340 0.2308 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8038 -0.7150 1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 -1.5821 2.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5350 -1.8399 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3006 -2.8430 0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9560 -0.7891 1.6364 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3121 -1.0896 2.3680 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2887 -1.4036 1.2496 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7347 -1.0084 1.7135 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8514 -1.8283 2.9481 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1621 -3.0422 2.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1786 -3.7043 4.1664 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5885 -3.8486 1.7820 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1762 0.5466 1.1559 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 1.0578 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6717 1.6974 -0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8074 1.0090 -1.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5608 0.0920 -2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6646 2.3402 -1.9398 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8947 3.3851 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1167 3.9956 -2.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7596 3.8416 0.0174 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2369 5.2935 0.0426 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1403 6.0323 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8794 5.8486 1.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4032 3.7650 0.5268 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 4.7094 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1212 4.7490 2.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 5.7542 0.0338 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1127 5.1153 -1.1630 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5329 3.7634 -0.8568 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0842 3.7001 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2248 2.5084 1.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6815 4.7565 1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3473 3.2122 -1.8566 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 2.2699 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 2.5424 -1.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0925 0.8884 -1.1365 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2514 0.1629 -2.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3771 3.1180 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4023 3.3834 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8455 3.5442 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4415 1.4465 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5954 -1.2559 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7350 -0.7788 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7882 1.2820 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1194 1.3677 3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5556 -0.5878 2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5138 -2.6764 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1430 -2.6514 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2610 2.1347 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5854 1.0037 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2398 0.0790 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4467 -0.5084 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0707 1.9910 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2136 -1.4626 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5737 -1.9405 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0748 -1.0624 -2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 0.8985 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 -0.6020 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4426 1.4689 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0840 -0.0486 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 -3.5794 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7499 -2.1238 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0378 -2.7397 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9461 -4.2329 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6653 -4.0967 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2842 -5.5429 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8681 -5.4318 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 -6.9964 -4.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 -8.3668 -2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3662 -7.7717 -3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 -6.1052 -4.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 -4.2673 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5468 -4.0018 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0699 1.2699 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8182 0.5547 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6328 0.2236 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3311 -0.9690 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1198 0.2104 -3.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1982 2.5676 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1101 2.7428 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 6.2628 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7226 4.7952 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0561 0.7765 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3768 0.4128 -3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1796 0.5884 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 -0.8738 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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6 7 1 0 0 0 0
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20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
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27 28 1 0 0 0 0
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33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
34 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 3 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
41 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
57 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
66 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
10 5 1 0 0 0 0
73 18 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
1 77 1 0 0 0 0
3 78 1 6 0 0 0
4 79 1 0 0 0 0
4 80 1 0 0 0 0
6 81 1 0 0 0 0
7 82 1 0 0 0 0
8 83 1 0 0 0 0
9 84 1 0 0 0 0
10 85 1 0 0 0 0
11 86 1 6 0 0 0
12 87 1 0 0 0 0
12 88 1 0 0 0 0
12 89 1 0 0 0 0
13 90 1 0 0 0 0
15 91 1 0 0 0 0
15 92 1 0 0 0 0
15 93 1 0 0 0 0
16 94 1 0 0 0 0
17 95 1 0 0 0 0
18 96 1 1 0 0 0
19 97 1 0 0 0 0
22 98 1 1 0 0 0
23 99 1 0 0 0 0
23100 1 0 0 0 0
24101 1 0 0 0 0
24102 1 0 0 0 0
25103 1 0 0 0 0
25104 1 0 0 0 0
28105 1 0 0 0 0
28106 1 0 0 0 0
29107 1 0 0 0 0
29108 1 0 0 0 0
30109 1 0 0 0 0
33110 1 0 0 0 0
33111 1 0 0 0 0
34112 1 6 0 0 0
37113 1 0 0 0 0
38114 1 0 0 0 0
41115 1 1 0 0 0
42116 1 0 0 0 0
42117 1 0 0 0 0
43118 1 0 0 0 0
43119 1 0 0 0 0
44120 1 0 0 0 0
44121 1 0 0 0 0
47122 1 0 0 0 0
47123 1 0 0 0 0
48124 1 0 0 0 0
48125 1 0 0 0 0
49126 1 0 0 0 0
52127 1 1 0 0 0
53128 1 0 0 0 0
53129 1 0 0 0 0
53130 1 0 0 0 0
54131 1 0 0 0 0
57132 1 1 0 0 0
58133 1 1 0 0 0
59134 1 0 0 0 0
59135 1 0 0 0 0
59136 1 0 0 0 0
60137 1 0 0 0 0
61138 1 0 0 0 0
64139 1 0 0 0 0
64140 1 0 0 0 0
65141 1 0 0 0 0
65142 1 0 0 0 0
66143 1 1 0 0 0
69144 1 0 0 0 0
70145 1 0 0 0 0
73146 1 1 0 0 0
74147 1 0 0 0 0
74148 1 0 0 0 0
74149 1 0 0 0 0
M END
> <DATABASE_ID>
NP0007134
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[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])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H75N13O13/c1-25(22-26(2)36(74-6)23-30-12-8-7-9-13-30)16-17-31-27(3)40(65)59-34(45(70)71)18-19-37(63)61-39(29(5)62)44(69)55-28(4)41(66)58-33(15-11-21-54-48(51)52)43(68)60-35(46(72)73)24-38(64)56-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,26-29,31-36,39,62H,10-11,14-15,18-21,23-24H2,1-6H3,(H,55,69)(H,56,64)(H,57,67)(H,58,66)(H,59,65)(H,60,68)(H,61,63)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,25-22+/t26-,27-,28+,29-,31-,32-,33-,34+,35+,36-,39-/m0/s1
> <INCHI_KEY>
IVVHVGUGWVJZKJ-VBYGUZBDSA-N
> <FORMULA>
C48H75N13O13
> <MOLECULAR_WEIGHT>
1042.206
> <EXACT_MASS>
1041.560729527
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
110.36511600563668
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5R,8S,11R,15S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-2-[(1S)-1-hydroxyethyl]-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <ALOGPS_LOGP>
-0.30
> <JCHEM_LOGP>
-6.351023115677529
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.5333246962299927
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9290695609220503
> <JCHEM_PKA_STRONGEST_BASIC>
11.069891195907902
> <JCHEM_POLAR_SURFACE_AREA>
436.5599999999999
> <JCHEM_REFRACTIVITY>
268.81340000000023
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.74e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,8S,11R,15S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-2-[(1S)-1-hydroxyethyl]-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007134 ([D-Asp3,Thr7]MC‐RR)
RDKit 3D
149150 0 0 0 0 0 0 0 0999 V2000
7.7473 2.9044 1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5000 1.6265 1.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5242 0.9049 0.7936 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5157 -0.4684 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9033 -0.6591 1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3883 0.4416 2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7693 0.4922 2.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4463 -0.6318 2.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9574 -1.7631 2.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6093 -1.8059 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0102 1.0161 -0.7096 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7852 0.3037 -1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5947 1.0551 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6935 0.1337 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2275 -1.0182 -1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4101 0.4219 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3315 -0.0028 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0559 0.4030 -0.1384 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6614 -0.3773 0.9702 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 -1.5172 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 -1.4586 1.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9468 -2.7668 0.3245 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0325 -2.8250 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9271 -4.1270 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2557 -5.4121 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4030 -6.2653 -1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 -6.6960 -2.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5862 -7.5219 -3.2848 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 -6.8431 -3.4429 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3421 -3.2917 -0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6105 -2.6915 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 -3.3895 0.5773 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0416 -1.4166 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2586 -0.9340 0.2308 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8038 -0.7150 1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 -1.5821 2.5209 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 0.5889 1.9443 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3362 -1.8537 0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5350 -1.8399 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3006 -2.8430 0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9560 -0.7891 1.6364 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3121 -1.0896 2.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2887 -1.4036 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7347 -1.0084 1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8514 -1.8283 2.9481 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.1621 -3.0422 2.8117 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1786 -3.7043 4.1664 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.5885 -3.8486 1.7820 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1762 0.5466 1.1559 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5347 1.0578 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6717 1.6974 -0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8074 1.0090 -1.3634 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5608 0.0920 -2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6646 2.3402 -1.9398 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8947 3.3851 -1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1167 3.9956 -2.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7596 3.8416 0.0174 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2369 5.2935 0.0426 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1403 6.0323 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8794 5.8486 1.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4032 3.7650 0.5268 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 4.7094 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1212 4.7490 2.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 5.7542 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1127 5.1153 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5329 3.7634 -0.8568 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0842 3.7001 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2248 2.5084 1.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6815 4.7565 1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3473 3.2122 -1.8566 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 2.2699 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 2.5424 -1.9421 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0925 0.8884 -1.1365 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2514 0.1629 -2.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3771 3.1180 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4023 3.3834 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8455 3.5442 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4415 1.4465 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5954 -1.2559 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7350 -0.7788 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7882 1.2820 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1194 1.3677 3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5556 -0.5878 2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5138 -2.6764 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1430 -2.6514 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2610 2.1347 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5854 1.0037 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2398 0.0790 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4467 -0.5084 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0707 1.9910 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2136 -1.4626 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5737 -1.9405 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0748 -1.0624 -2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 0.8985 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 -0.6020 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4426 1.4689 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0840 -0.0486 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 -3.5794 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7499 -2.1238 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0378 -2.7397 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9461 -4.2329 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6653 -4.0967 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2842 -5.5429 -0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8681 -5.4318 0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2154 -6.9964 -4.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2810 -8.3668 -2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3662 -7.7717 -3.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 -6.1052 -4.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 -4.2673 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2967 -0.6617 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4716 -1.6027 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 0.0756 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7846 1.0243 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2349 -2.5450 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2525 -0.6874 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6007 -0.1604 2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1497 -1.8659 3.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4043 -2.5545 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1178 -1.0592 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4258 -1.2074 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6883 0.0385 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7819 -4.6368 4.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4924 -3.2315 4.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8844 -4.4390 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5468 -4.0018 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0699 1.2699 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8182 0.5547 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6328 0.2236 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3311 -0.9690 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1198 0.2104 -3.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1982 2.5676 -2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4644 3.2415 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4067 5.2074 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1739 6.2327 -1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6165 7.0477 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1101 2.7428 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 6.2628 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8818 5.0089 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4348 3.0467 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 4.7952 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2145 3.6119 -2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0561 0.7765 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3768 0.4128 -3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1796 0.5884 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 -0.8738 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
3 11 1 0
11 12 1 0
11 13 1 0
13 14 2 0
14 15 1 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 3
27 28 1 0
27 29 1 0
22 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
34 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 2 3
46 47 1 0
46 48 1 0
41 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
57 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
66 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
10 5 1 0
73 18 1 0
1 75 1 0
1 76 1 0
1 77 1 0
3 78 1 6
4 79 1 0
4 80 1 0
6 81 1 0
7 82 1 0
8 83 1 0
9 84 1 0
10 85 1 0
11 86 1 6
12 87 1 0
12 88 1 0
12 89 1 0
13 90 1 0
15 91 1 0
15 92 1 0
15 93 1 0
16 94 1 0
17 95 1 0
18 96 1 1
19 97 1 0
22 98 1 1
23 99 1 0
23100 1 0
24101 1 0
24102 1 0
25103 1 0
25104 1 0
28105 1 0
28106 1 0
29107 1 0
29108 1 0
30109 1 0
33110 1 0
33111 1 0
34112 1 6
37113 1 0
38114 1 0
41115 1 1
42116 1 0
42117 1 0
43118 1 0
43119 1 0
44120 1 0
44121 1 0
47122 1 0
47123 1 0
48124 1 0
48125 1 0
49126 1 0
52127 1 1
53128 1 0
53129 1 0
53130 1 0
54131 1 0
57132 1 1
58133 1 1
59134 1 0
59135 1 0
59136 1 0
60137 1 0
61138 1 0
64139 1 0
64140 1 0
65141 1 0
65142 1 0
66143 1 1
69144 1 0
70145 1 0
73146 1 1
74147 1 0
74148 1 0
74149 1 0
M END
PDB for NP0007134 ([D-Asp3,Thr7]MC‐RR)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 7.747 2.904 1.776 0.00 0.00 C+0 HETATM 2 O UNK 0 7.500 1.627 1.408 0.00 0.00 O+0 HETATM 3 C UNK 0 8.524 0.905 0.794 0.00 0.00 C+0 HETATM 4 C UNK 0 8.516 -0.468 1.293 0.00 0.00 C+0 HETATM 5 C UNK 0 9.903 -0.659 1.975 0.00 0.00 C+0 HETATM 6 C UNK 0 10.388 0.442 2.582 0.00 0.00 C+0 HETATM 7 C UNK 0 11.769 0.492 2.961 0.00 0.00 C+0 HETATM 8 C UNK 0 12.446 -0.632 2.648 0.00 0.00 C+0 HETATM 9 C UNK 0 11.957 -1.763 2.064 0.00 0.00 C+0 HETATM 10 C UNK 0 10.609 -1.806 1.682 0.00 0.00 C+0 HETATM 11 C UNK 0 8.010 1.016 -0.710 0.00 0.00 C+0 HETATM 12 C UNK 0 8.785 0.304 -1.663 0.00 0.00 C+0 HETATM 13 C UNK 0 6.595 1.055 -0.559 0.00 0.00 C+0 HETATM 14 C UNK 0 5.694 0.134 -0.932 0.00 0.00 C+0 HETATM 15 C UNK 0 6.228 -1.018 -1.597 0.00 0.00 C+0 HETATM 16 C UNK 0 4.410 0.422 -0.348 0.00 0.00 C+0 HETATM 17 C UNK 0 3.332 -0.003 -0.833 0.00 0.00 C+0 HETATM 18 C UNK 0 2.056 0.403 -0.138 0.00 0.00 C+0 HETATM 19 N UNK 0 1.661 -0.377 0.970 0.00 0.00 N+0 HETATM 20 C UNK 0 0.870 -1.517 1.122 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.028 -1.459 1.954 0.00 0.00 O+0 HETATM 22 C UNK 0 0.947 -2.767 0.325 0.00 0.00 C+0 HETATM 23 C UNK 0 2.033 -2.825 -0.725 0.00 0.00 C+0 HETATM 24 C UNK 0 1.927 -4.127 -1.446 0.00 0.00 C+0 HETATM 25 C UNK 0 2.256 -5.412 -0.690 0.00 0.00 C+0 HETATM 26 N UNK 0 1.403 -6.265 -1.545 0.00 0.00 N+0 HETATM 27 C UNK 0 1.686 -6.696 -2.618 0.00 0.00 C+0 HETATM 28 N UNK 0 0.586 -7.522 -3.285 0.00 0.00 N+0 HETATM 29 N UNK 0 2.809 -6.843 -3.443 0.00 0.00 N+0 HETATM 30 N UNK 0 -0.342 -3.292 -0.103 0.00 0.00 N+0 HETATM 31 C UNK 0 -1.611 -2.692 -0.039 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.533 -3.389 0.577 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.042 -1.417 -0.591 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.259 -0.934 0.231 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.804 -0.715 1.583 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.789 -1.582 2.521 0.00 0.00 O+0 HETATM 37 O UNK 0 -2.380 0.589 1.944 0.00 0.00 O+0 HETATM 38 N UNK 0 -4.336 -1.854 0.005 0.00 0.00 N+0 HETATM 39 C UNK 0 -5.535 -1.840 0.777 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.301 -2.843 0.637 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.956 -0.789 1.636 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.312 -1.090 2.368 0.00 0.00 C+0 HETATM 43 C UNK 0 -8.289 -1.404 1.250 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.735 -1.008 1.714 0.00 0.00 C+0 HETATM 45 N UNK 0 -9.851 -1.828 2.948 0.00 0.00 N+0 HETATM 46 C UNK 0 -10.162 -3.042 2.812 0.00 0.00 C+0 HETATM 47 N UNK 0 -10.179 -3.704 4.166 0.00 0.00 N+0 HETATM 48 N UNK 0 -10.588 -3.849 1.782 0.00 0.00 N+0 HETATM 49 N UNK 0 -6.176 0.547 1.156 0.00 0.00 N+0 HETATM 50 C UNK 0 -6.535 1.058 -0.092 0.00 0.00 C+0 HETATM 51 O UNK 0 -7.672 1.697 -0.210 0.00 0.00 O+0 HETATM 52 C UNK 0 -5.807 1.009 -1.363 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.561 0.092 -2.328 0.00 0.00 C+0 HETATM 54 N UNK 0 -5.665 2.340 -1.940 0.00 0.00 N+0 HETATM 55 C UNK 0 -4.895 3.385 -1.417 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.117 3.996 -2.259 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.760 3.842 0.017 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.237 5.293 0.043 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.140 6.032 -1.203 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.879 5.849 1.247 0.00 0.00 O+0 HETATM 61 N UNK 0 -3.403 3.765 0.527 0.00 0.00 N+0 HETATM 62 C UNK 0 -2.455 4.709 0.858 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.121 4.749 2.130 0.00 0.00 O+0 HETATM 64 C UNK 0 -1.807 5.754 0.034 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.113 5.115 -1.163 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.533 3.763 -0.857 0.00 0.00 C+0 HETATM 67 C UNK 0 0.084 3.700 0.477 0.00 0.00 C+0 HETATM 68 O UNK 0 0.225 2.508 1.097 0.00 0.00 O+0 HETATM 69 O UNK 0 0.682 4.757 1.077 0.00 0.00 O+0 HETATM 70 N UNK 0 0.347 3.212 -1.857 0.00 0.00 N+0 HETATM 71 C UNK 0 1.318 2.270 -1.712 0.00 0.00 C+0 HETATM 72 O UNK 0 2.586 2.542 -1.942 0.00 0.00 O+0 HETATM 73 C UNK 0 1.093 0.888 -1.137 0.00 0.00 C+0 HETATM 74 C UNK 0 1.251 0.163 -2.533 0.00 0.00 C+0 HETATM 75 H UNK 0 8.377 3.118 2.632 0.00 0.00 H+0 HETATM 76 H UNK 0 8.402 3.383 0.919 0.00 0.00 H+0 HETATM 77 H UNK 0 6.846 3.544 1.750 0.00 0.00 H+0 HETATM 78 H UNK 0 9.441 1.446 0.835 0.00 0.00 H+0 HETATM 79 H UNK 0 8.595 -1.256 0.469 0.00 0.00 H+0 HETATM 80 H UNK 0 7.735 -0.779 1.910 0.00 0.00 H+0 HETATM 81 H UNK 0 9.788 1.282 2.815 0.00 0.00 H+0 HETATM 82 H UNK 0 12.119 1.368 3.409 0.00 0.00 H+0 HETATM 83 H UNK 0 13.556 -0.588 2.823 0.00 0.00 H+0 HETATM 84 H UNK 0 12.514 -2.676 1.947 0.00 0.00 H+0 HETATM 85 H UNK 0 10.143 -2.651 1.236 0.00 0.00 H+0 HETATM 86 H UNK 0 8.261 2.135 -0.836 0.00 0.00 H+0 HETATM 87 H UNK 0 9.585 1.004 -2.167 0.00 0.00 H+0 HETATM 88 H UNK 0 8.240 0.079 -2.646 0.00 0.00 H+0 HETATM 89 H UNK 0 9.447 -0.508 -1.342 0.00 0.00 H+0 HETATM 90 H UNK 0 6.071 1.991 -0.233 0.00 0.00 H+0 HETATM 91 H UNK 0 7.214 -1.463 -1.295 0.00 0.00 H+0 HETATM 92 H UNK 0 5.574 -1.940 -1.274 0.00 0.00 H+0 HETATM 93 H UNK 0 6.075 -1.062 -2.711 0.00 0.00 H+0 HETATM 94 H UNK 0 4.392 0.899 0.656 0.00 0.00 H+0 HETATM 95 H UNK 0 3.371 -0.602 -1.742 0.00 0.00 H+0 HETATM 96 H UNK 0 2.443 1.469 0.303 0.00 0.00 H+0 HETATM 97 H UNK 0 2.084 -0.049 1.907 0.00 0.00 H+0 HETATM 98 H UNK 0 1.337 -3.579 1.091 0.00 0.00 H+0 HETATM 99 H UNK 0 1.750 -2.124 -1.505 0.00 0.00 H+0 HETATM 100 H UNK 0 3.038 -2.740 -0.298 0.00 0.00 H+0 HETATM 101 H UNK 0 0.946 -4.233 -2.010 0.00 0.00 H+0 HETATM 102 H UNK 0 2.665 -4.097 -2.317 0.00 0.00 H+0 HETATM 103 H UNK 0 3.284 -5.543 -0.736 0.00 0.00 H+0 HETATM 104 H UNK 0 1.868 -5.432 0.315 0.00 0.00 H+0 HETATM 105 H UNK 0 0.215 -6.996 -4.111 0.00 0.00 H+0 HETATM 106 H UNK 0 0.281 -8.367 -2.910 0.00 0.00 H+0 HETATM 107 H UNK 0 3.366 -7.772 -3.498 0.00 0.00 H+0 HETATM 108 H UNK 0 3.219 -6.105 -4.019 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.287 -4.267 -0.507 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.297 -0.662 -0.696 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.472 -1.603 -1.625 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.536 0.076 -0.143 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.785 1.024 1.237 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.235 -2.545 -0.748 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.253 -0.687 2.518 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.601 -0.160 2.874 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.150 -1.866 3.107 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.404 -2.555 1.372 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.118 -1.059 0.305 0.00 0.00 H+0 HETATM 120 H UNK 0 -10.426 -1.207 0.971 0.00 0.00 H+0 HETATM 121 H UNK 0 -9.688 0.039 2.046 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.782 -4.637 4.145 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.492 -3.232 4.991 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.884 -4.439 1.263 0.00 0.00 H+0 HETATM 125 H UNK 0 -11.547 -4.002 1.395 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.070 1.270 1.957 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.818 0.555 -1.307 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.633 0.224 -2.348 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.331 -0.969 -2.076 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.120 0.210 -3.367 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.198 2.568 -2.827 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.464 3.241 0.592 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.407 5.207 0.209 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.174 6.233 -1.635 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.617 7.048 -1.025 0.00 0.00 H+0 HETATM 136 H UNK 0 -5.864 5.573 -1.940 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.613 6.811 1.056 0.00 0.00 H+0 HETATM 138 H UNK 0 -3.110 2.743 0.680 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.977 6.263 0.589 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.433 6.564 -0.334 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.365 5.822 -1.540 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.882 5.009 -1.981 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.435 3.047 -0.915 0.00 0.00 H+0 HETATM 144 H UNK 0 1.723 4.795 0.645 0.00 0.00 H+0 HETATM 145 H UNK 0 0.215 3.612 -2.846 0.00 0.00 H+0 HETATM 146 H UNK 0 0.056 0.777 -0.831 0.00 0.00 H+0 HETATM 147 H UNK 0 0.377 0.413 -3.110 0.00 0.00 H+0 HETATM 148 H UNK 0 2.180 0.588 -3.046 0.00 0.00 H+0 HETATM 149 H UNK 0 1.345 -0.874 -2.363 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 CONECT 3 2 4 11 78 CONECT 4 3 5 79 80 CONECT 5 4 6 10 CONECT 6 5 7 81 CONECT 7 6 8 82 CONECT 8 7 9 83 CONECT 9 8 10 84 CONECT 10 9 5 85 CONECT 11 3 12 13 86 CONECT 12 11 87 88 89 CONECT 13 11 14 90 CONECT 14 13 15 16 CONECT 15 14 91 92 93 CONECT 16 14 17 94 CONECT 17 16 18 95 CONECT 18 17 19 73 96 CONECT 19 18 20 97 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 30 98 CONECT 23 22 24 99 100 CONECT 24 23 25 101 102 CONECT 25 24 26 103 104 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 105 106 CONECT 29 27 107 108 CONECT 30 22 31 109 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 110 111 CONECT 34 33 35 38 112 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 113 CONECT 38 34 39 114 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 49 115 CONECT 42 41 43 116 117 CONECT 43 42 44 118 119 CONECT 44 43 45 120 121 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 122 123 CONECT 48 46 124 125 CONECT 49 41 50 126 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 54 127 CONECT 53 52 128 129 130 CONECT 54 52 55 131 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 61 132 CONECT 58 57 59 60 133 CONECT 59 58 134 135 136 CONECT 60 58 137 CONECT 61 57 62 138 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 139 140 CONECT 65 64 66 141 142 CONECT 66 65 67 70 143 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 144 CONECT 70 66 71 145 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 18 146 CONECT 74 73 147 148 149 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 3 CONECT 79 4 CONECT 80 4 CONECT 81 6 CONECT 82 7 CONECT 83 8 CONECT 84 9 CONECT 85 10 CONECT 86 11 CONECT 87 12 CONECT 88 12 CONECT 89 12 CONECT 90 13 CONECT 91 15 CONECT 92 15 CONECT 93 15 CONECT 94 16 CONECT 95 17 CONECT 96 18 CONECT 97 19 CONECT 98 22 CONECT 99 23 CONECT 100 23 CONECT 101 24 CONECT 102 24 CONECT 103 25 CONECT 104 25 CONECT 105 28 CONECT 106 28 CONECT 107 29 CONECT 108 29 CONECT 109 30 CONECT 110 33 CONECT 111 33 CONECT 112 34 CONECT 113 37 CONECT 114 38 CONECT 115 41 CONECT 116 42 CONECT 117 42 CONECT 118 43 CONECT 119 43 CONECT 120 44 CONECT 121 44 CONECT 122 47 CONECT 123 47 CONECT 124 48 CONECT 125 48 CONECT 126 49 CONECT 127 52 CONECT 128 53 CONECT 129 53 CONECT 130 53 CONECT 131 54 CONECT 132 57 CONECT 133 58 CONECT 134 59 CONECT 135 59 CONECT 136 59 CONECT 137 60 CONECT 138 61 CONECT 139 64 CONECT 140 64 CONECT 141 65 CONECT 142 65 CONECT 143 66 CONECT 144 69 CONECT 145 70 CONECT 146 73 CONECT 147 74 CONECT 148 74 CONECT 149 74 MASTER 0 0 0 0 0 0 0 0 149 0 300 0 END SMILES for NP0007134 ([D-Asp3,Thr7]MC‐RR)[H]OC(=O)[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])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H] INCHI for NP0007134 ([D-Asp3,Thr7]MC‐RR)InChI=1S/C48H75N13O13/c1-25(22-26(2)36(74-6)23-30-12-8-7-9-13-30)16-17-31-27(3)40(65)59-34(45(70)71)18-19-37(63)61-39(29(5)62)44(69)55-28(4)41(66)58-33(15-11-21-54-48(51)52)43(68)60-35(46(72)73)24-38(64)56-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,26-29,31-36,39,62H,10-11,14-15,18-21,23-24H2,1-6H3,(H,55,69)(H,56,64)(H,57,67)(H,58,66)(H,59,65)(H,60,68)(H,61,63)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,25-22+/t26-,27-,28+,29-,31-,32-,33-,34+,35+,36-,39-/m0/s1 3D Structure for NP0007134 ([D-Asp3,Thr7]MC‐RR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C48H75N13O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1042.2060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1041.56073 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,5R,8S,11R,15S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-2-[(1S)-1-hydroxyethyl]-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,5R,8S,11R,15S,19S,22R)-8,15-bis({3-[(diaminomethylidene)amino]propyl})-2-[(1S)-1-hydroxyethyl]-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)C(NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(C)O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H75N13O13/c1-25(22-26(2)36(74-6)23-30-12-8-7-9-13-30)16-17-31-27(3)40(65)59-34(45(70)71)18-19-37(63)61-39(29(5)62)44(69)55-28(4)41(66)58-33(15-11-21-54-48(51)52)43(68)60-35(46(72)73)24-38(64)56-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,26-29,31-36,39,62H,10-11,14-15,18-21,23-24H2,1-6H3,(H,55,69)(H,56,64)(H,57,67)(H,58,66)(H,59,65)(H,60,68)(H,61,63)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,25-22+/t26-,27-,28+,29?,31-,32-,33-,34+,35+,36-,39?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IVVHVGUGWVJZKJ-VBYGUZBDSA-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 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 | NPA028682 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684712 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
