Showing NP-Card for [D-Asp³,Dhb7]MC‐RY (NP0011638)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:15:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011638 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Asp³,Dhb7]MC‐RY | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Asp³,Dhb7]MC‐RY is found in Planktothrix. Based on a literature review very few articles have been published on (5R,8S,11R,15S,18S,19S,22R)-8-(3-carbamimidamidopropyl)-2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-15-[(4-hydroxyphenyl)methyl]-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 NP0011638 ([D-Asp³,Dhb7]MC‐RY)
Mrv1652307012121553D
144146 0 0 0 0 999 V2000
-5.4606 -7.5981 2.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0809 -6.3722 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3635 -5.6490 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 -6.0899 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2208 -5.6332 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0605 -6.3358 -1.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4189 -4.3858 -0.4140 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0587 -4.5514 0.2492 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0755 -5.3380 -0.5309 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0721 -6.6744 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -7.0454 0.4292 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0070 -7.4547 0.4928 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2255 -4.7370 -0.7160 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6178 -3.4147 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4542 -3.0218 0.0948 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2536 -2.3681 -1.7843 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1917 -2.1875 -2.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 -1.0252 -1.3682 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3298 -1.2899 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1272 -0.8121 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5464 -1.1051 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2740 -1.9701 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2781 -0.5526 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7290 -0.8250 0.8620 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9492 -1.4068 2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5979 0.3909 0.7662 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3149 1.4153 1.8244 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2403 2.5594 1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9431 3.6411 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8437 4.6914 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0556 4.6676 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3734 3.5934 2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4635 2.5531 2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5954 0.9579 -0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8621 0.8830 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 -0.5433 -0.1883 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7898 0.7940 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3904 1.0976 1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7666 1.8301 -1.0362 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0427 3.1709 -0.3480 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0447 4.2793 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2206 4.6271 -1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 5.6760 -2.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 6.3431 -3.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 7.3825 -4.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1641 5.9931 -2.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 4.9384 -1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4233 1.8398 -1.8227 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6868 1.3182 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3025 0.5626 -2.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3860 1.5712 -0.1797 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8044 2.0747 -0.5029 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6628 3.3614 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1381 4.3988 -0.7483 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9889 3.3425 -2.4591 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5604 2.2533 0.7306 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3753 1.2153 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3122 1.0434 2.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2501 0.3538 0.4759 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2468 1.0793 -0.3414 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2324 1.9117 0.3622 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7450 3.0958 1.1346 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0752 4.0395 0.2463 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7709 4.9629 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1574 5.0713 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1454 5.8879 -1.1561 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9538 -0.5680 1.3851 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2080 -1.5553 2.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5479 -1.8344 3.2506 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0585 -2.2791 1.4758 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3311 -3.0190 2.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5666 -3.1462 0.4332 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0400 -4.4539 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2584 -4.6557 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1095 -8.3019 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8815 -3.5248 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7205 -3.5556 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9545 -8.1348 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0133 -5.4838 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7239 -2.6693 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8262 -1.9822 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5359 -2.9921 -2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7210 -0.3039 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7767 -1.9610 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6630 -0.1431 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1649 -1.4524 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7270 -2.4006 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6647 -2.8459 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8237 0.1012 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0900 -1.5989 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0414 -1.4189 2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4687 -0.7765 3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5855 -2.4564 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6462 0.0312 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5421 0.9651 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2826 1.8044 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9910 3.6558 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5993 5.5330 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7989 5.4653 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3291 3.5805 2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7960 1.7467 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1796 -0.1903 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8952 1.3970 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6458 1.3673 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0879 -1.2274 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6872 1.6619 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3259 3.3312 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 3.1108 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1505 4.1054 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0707 5.9697 -3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 8.3150 -3.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1018 6.5094 -2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0179 4.6154 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3509 2.2872 -2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4419 0.6514 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9129 2.3869 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3488 1.3082 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4225 3.6375 -3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4810 3.1703 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6337 -0.3543 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7044 1.7581 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7384 0.3328 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9750 2.2594 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8484 1.3115 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6367 3.6519 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1422 2.8095 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8183 4.5042 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4900 5.7100 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6084 6.7262 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2364 5.7052 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0000 -0.4679 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3208 -1.5436 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2673 -3.1615 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3852 -2.3418 3.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5729 -2.7045 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 12 1 0 0 0 0
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61 62 1 0 0 0 0
62 63 1 0 0 0 0
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M END
3D MOL for NP0011638 ([D-Asp³,Dhb7]MC‐RY)
RDKit 3D
144146 0 0 0 0 0 0 0 0999 V2000
-5.4606 -7.5981 2.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0809 -6.3722 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3635 -5.6490 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 -6.0899 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2208 -5.6332 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0605 -6.3358 -1.4529 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4189 -4.3858 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0587 -4.5514 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0755 -5.3380 -0.5309 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0721 -6.6744 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 -7.0454 0.4292 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0070 -7.4547 0.4928 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2255 -4.7370 -0.7160 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6178 -3.4147 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4542 -3.0218 0.0948 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2536 -2.3681 -1.7843 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1917 -2.1875 -2.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 -1.0252 -1.3682 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3298 -1.2899 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1272 -0.8121 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5464 -1.1051 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2740 -1.9701 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2781 -0.5526 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7290 -0.8250 0.8620 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9492 -1.4068 2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5979 0.3909 0.7662 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3149 1.4153 1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2403 2.5594 1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9431 3.6411 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8437 4.6914 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0556 4.6676 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3734 3.5934 2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4635 2.5531 2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5954 0.9579 -0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8621 0.8830 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 -0.5433 -0.1883 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7898 0.7940 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3904 1.0976 1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7666 1.8301 -1.0362 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0427 3.1709 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0447 4.2793 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2206 4.6271 -1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 5.6760 -2.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 6.3431 -3.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 7.3825 -4.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4233 1.8398 -1.8227 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6868 1.3182 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3025 0.5626 -2.2941 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3860 1.5712 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8044 2.0747 -0.5029 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6628 3.3614 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1381 4.3988 -0.7483 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5604 2.2533 0.7306 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3753 1.2153 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3122 1.0434 2.5317 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2501 0.3538 0.4759 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2468 1.0793 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2324 1.9117 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7450 3.0958 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0752 4.0395 0.2463 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7709 4.9629 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1574 5.0713 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1454 5.8879 -1.1561 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9538 -0.5680 1.3851 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0011638 ([D-Asp³,Dhb7]MC‐RY)
Mrv1652307012121553D
144146 0 0 0 0 999 V2000
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30106 1 0 0 0 0
31107 1 0 0 0 0
32108 1 0 0 0 0
33109 1 0 0 0 0
35110 1 0 0 0 0
35111 1 0 0 0 0
35112 1 0 0 0 0
36113 1 0 0 0 0
39114 1 6 0 0 0
40115 1 0 0 0 0
40116 1 0 0 0 0
42117 1 0 0 0 0
43118 1 0 0 0 0
45119 1 0 0 0 0
46120 1 0 0 0 0
47121 1 0 0 0 0
48122 1 0 0 0 0
51123 1 0 0 0 0
51124 1 0 0 0 0
52125 1 6 0 0 0
55126 1 0 0 0 0
56127 1 0 0 0 0
59128 1 6 0 0 0
60129 1 0 0 0 0
60130 1 0 0 0 0
61131 1 0 0 0 0
61132 1 0 0 0 0
62133 1 0 0 0 0
62134 1 0 0 0 0
65135 1 0 0 0 0
65136 1 0 0 0 0
66137 1 0 0 0 0
66138 1 0 0 0 0
67139 1 0 0 0 0
70140 1 6 0 0 0
71141 1 0 0 0 0
71142 1 0 0 0 0
71143 1 0 0 0 0
72144 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011638
> <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(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])C1=C([H])C([H])=C(O[H])C([H])=C1[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])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/C51H70N10O13/c1-7-35-46(67)55-31(5)45(66)59-37(14-11-23-54-51(52)53)47(68)61-40(50(72)73)27-43(64)57-39(25-33-16-18-34(62)19-17-33)48(69)58-36(30(4)44(65)60-38(49(70)71)21-22-42(63)56-35)20-15-28(2)24-29(3)41(74-6)26-32-12-9-8-10-13-32/h7-10,12-13,15-20,24,29-31,36-41,62H,11,14,21-23,25-27H2,1-6H3,(H,55,67)(H,56,63)(H,57,64)(H,58,69)(H,59,66)(H,60,65)(H,61,68)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+,35-7-/t29-,30-,31+,36-,37-,38+,39-,40+,41-/m0/s1
> <INCHI_KEY>
VLFZRTCMEIPKAG-DWHNULMMSA-N
> <FORMULA>
C51H70N10O13
> <MOLECULAR_WEIGHT>
1031.178
> <EXACT_MASS>
1030.512382354
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
109.32986284324832
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z,5R,8S,11R,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,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>
1.42
> <JCHEM_LOGP>
-1.7036423594308796
> <ALOGPS_LOGS>
-5.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.619788022486252
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.017576864720652
> <JCHEM_PKA_STRONGEST_BASIC>
10.844708177078711
> <JCHEM_POLAR_SURFACE_AREA>
372.15999999999985
> <JCHEM_REFRACTIVITY>
272.4103000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.63e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z,5R,8S,11R,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,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 NP0011638 ([D-Asp³,Dhb7]MC‐RY)
RDKit 3D
144146 0 0 0 0 0 0 0 0999 V2000
-5.4606 -7.5981 2.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0809 -6.3722 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3635 -5.6490 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 -6.0899 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.6178 -3.4147 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5979 0.3909 0.7662 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3149 1.4153 1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2403 2.5594 1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9431 3.6411 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8437 4.6914 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0556 4.6676 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3734 3.5934 2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4635 2.5531 2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5954 0.9579 -0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8621 0.8830 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2436 -0.5433 -0.1883 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7898 0.7940 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3904 1.0976 1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7666 1.8301 -1.0362 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0427 3.1709 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0447 4.2793 -1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2206 4.6271 -1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 5.6760 -2.8545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 6.3431 -3.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 7.3825 -4.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1641 5.9931 -2.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0400 -4.4539 0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1095 -8.3019 1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0133 -5.4838 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7767 -1.9610 -1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6630 -0.1431 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1649 -1.4524 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7270 -2.4006 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6647 -2.8459 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8237 0.1012 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0900 -1.5989 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0414 -1.4189 2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4687 -0.7765 3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5855 -2.4564 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6462 0.0312 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5421 0.9651 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2826 1.8044 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9910 3.6558 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5993 5.5330 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7989 5.4653 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3291 3.5805 2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7960 1.7467 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1796 -0.1903 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8952 1.3970 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6458 1.3673 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0879 -1.2274 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6872 1.6619 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3259 3.3312 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 3.1108 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1505 4.1054 -1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0707 5.9697 -3.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 8.3150 -3.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3509 2.2872 -2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9129 2.3869 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4225 3.6375 -3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4810 3.1703 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6337 -0.3543 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7044 1.7581 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7384 0.3328 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9750 2.2594 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8484 1.3115 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6367 3.6519 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1422 2.8095 1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3208 -1.5436 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2673 -3.1615 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3852 -2.3418 3.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5729 -2.7045 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
9 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
21 23 2 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
26 34 1 0
34 35 1 0
18 36 1 0
36 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
44 45 1 0
44 46 1 0
46 47 2 0
39 48 1 0
48 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
52 56 1 0
56 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 2 3
64 65 1 0
64 66 1 0
59 67 1 0
67 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
70 72 1 0
72 73 1 0
73 74 2 0
73 3 1 0
33 28 1 0
47 41 1 0
1 75 1 0
1 76 1 0
1 77 1 0
2 78 1 0
4 79 1 0
7 80 1 0
7 81 1 0
8 82 1 0
8 83 1 0
9 84 1 6
12 85 1 0
13 86 1 0
16 87 1 6
17 88 1 0
17 89 1 0
17 90 1 0
18 91 1 6
19 92 1 0
20 93 1 0
22 94 1 0
22 95 1 0
22 96 1 0
23 97 1 0
24 98 1 6
25 99 1 0
25100 1 0
25101 1 0
26102 1 1
27103 1 0
27104 1 0
29105 1 0
30106 1 0
31107 1 0
32108 1 0
33109 1 0
35110 1 0
35111 1 0
35112 1 0
36113 1 0
39114 1 6
40115 1 0
40116 1 0
42117 1 0
43118 1 0
45119 1 0
46120 1 0
47121 1 0
48122 1 0
51123 1 0
51124 1 0
52125 1 6
55126 1 0
56127 1 0
59128 1 6
60129 1 0
60130 1 0
61131 1 0
61132 1 0
62133 1 0
62134 1 0
65135 1 0
65136 1 0
66137 1 0
66138 1 0
67139 1 0
70140 1 6
71141 1 0
71142 1 0
71143 1 0
72144 1 0
M END
PDB for NP0011638 ([D-Asp³,Dhb7]MC‐RY)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 -5.461 -7.598 2.465 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.081 -6.372 1.935 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.364 -5.649 1.037 0.00 0.00 C+0 HETATM 4 N UNK 0 -4.071 -6.090 0.648 0.00 0.00 N+0 HETATM 5 C UNK 0 -3.221 -5.633 -0.374 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.061 -6.336 -1.453 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.419 -4.386 -0.414 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.059 -4.551 0.249 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.076 -5.338 -0.531 0.00 0.00 C+0 HETATM 10 C UNK 0 0.072 -6.674 0.163 0.00 0.00 C+0 HETATM 11 O UNK 0 1.240 -7.045 0.429 0.00 0.00 O+0 HETATM 12 O UNK 0 -1.007 -7.455 0.493 0.00 0.00 O+0 HETATM 13 N UNK 0 1.226 -4.737 -0.716 0.00 0.00 N+0 HETATM 14 C UNK 0 1.618 -3.415 -0.817 0.00 0.00 C+0 HETATM 15 O UNK 0 2.454 -3.022 0.095 0.00 0.00 O+0 HETATM 16 C UNK 0 1.254 -2.368 -1.784 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.192 -2.188 -2.064 0.00 0.00 C+0 HETATM 18 C UNK 0 1.881 -1.025 -1.368 0.00 0.00 C+0 HETATM 19 C UNK 0 3.330 -1.290 -1.238 0.00 0.00 C+0 HETATM 20 C UNK 0 4.127 -0.812 -0.332 0.00 0.00 C+0 HETATM 21 C UNK 0 5.546 -1.105 -0.248 0.00 0.00 C+0 HETATM 22 C UNK 0 6.274 -1.970 -1.168 0.00 0.00 C+0 HETATM 23 C UNK 0 6.278 -0.553 0.738 0.00 0.00 C+0 HETATM 24 C UNK 0 7.729 -0.825 0.862 0.00 0.00 C+0 HETATM 25 C UNK 0 7.949 -1.407 2.266 0.00 0.00 C+0 HETATM 26 C UNK 0 8.598 0.391 0.766 0.00 0.00 C+0 HETATM 27 C UNK 0 8.315 1.415 1.824 0.00 0.00 C+0 HETATM 28 C UNK 0 9.240 2.559 1.613 0.00 0.00 C+0 HETATM 29 C UNK 0 8.943 3.641 0.812 0.00 0.00 C+0 HETATM 30 C UNK 0 9.844 4.691 0.645 0.00 0.00 C+0 HETATM 31 C UNK 0 11.056 4.668 1.283 0.00 0.00 C+0 HETATM 32 C UNK 0 11.373 3.593 2.090 0.00 0.00 C+0 HETATM 33 C UNK 0 10.463 2.553 2.246 0.00 0.00 C+0 HETATM 34 O UNK 0 8.595 0.958 -0.498 0.00 0.00 O+0 HETATM 35 C UNK 0 9.862 0.883 -1.073 0.00 0.00 C+0 HETATM 36 N UNK 0 1.244 -0.543 -0.188 0.00 0.00 N+0 HETATM 37 C UNK 0 0.790 0.794 0.024 0.00 0.00 C+0 HETATM 38 O UNK 0 0.390 1.098 1.178 0.00 0.00 O+0 HETATM 39 C UNK 0 0.767 1.830 -1.036 0.00 0.00 C+0 HETATM 40 C UNK 0 1.043 3.171 -0.348 0.00 0.00 C+0 HETATM 41 C UNK 0 1.045 4.279 -1.320 0.00 0.00 C+0 HETATM 42 C UNK 0 2.221 4.627 -1.939 0.00 0.00 C+0 HETATM 43 C UNK 0 2.178 5.676 -2.854 0.00 0.00 C+0 HETATM 44 C UNK 0 1.005 6.343 -3.132 0.00 0.00 C+0 HETATM 45 O UNK 0 1.010 7.383 -4.053 0.00 0.00 O+0 HETATM 46 C UNK 0 -0.164 5.993 -2.513 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.131 4.938 -1.590 0.00 0.00 C+0 HETATM 48 N UNK 0 -0.423 1.840 -1.823 0.00 0.00 N+0 HETATM 49 C UNK 0 -1.687 1.318 -1.464 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.303 0.563 -2.294 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.386 1.571 -0.180 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.804 2.075 -0.503 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.663 3.361 -1.234 0.00 0.00 C+0 HETATM 54 O UNK 0 -4.138 4.399 -0.748 0.00 0.00 O+0 HETATM 55 O UNK 0 -2.989 3.342 -2.459 0.00 0.00 O+0 HETATM 56 N UNK 0 -4.560 2.253 0.731 0.00 0.00 N+0 HETATM 57 C UNK 0 -5.375 1.215 1.262 0.00 0.00 C+0 HETATM 58 O UNK 0 -5.312 1.043 2.532 0.00 0.00 O+0 HETATM 59 C UNK 0 -6.250 0.354 0.476 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.247 1.079 -0.341 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.232 1.912 0.362 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.745 3.096 1.135 0.00 0.00 C+0 HETATM 63 N UNK 0 -7.075 4.040 0.246 0.00 0.00 N+0 HETATM 64 C UNK 0 -7.771 4.963 -0.295 0.00 0.00 C+0 HETATM 65 N UNK 0 -9.157 5.071 -0.043 0.00 0.00 N+0 HETATM 66 N UNK 0 -7.145 5.888 -1.156 0.00 0.00 N+0 HETATM 67 N UNK 0 -6.954 -0.568 1.385 0.00 0.00 N+0 HETATM 68 C UNK 0 -6.208 -1.555 2.066 0.00 0.00 C+0 HETATM 69 O UNK 0 -6.548 -1.834 3.251 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.059 -2.279 1.476 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.331 -3.019 2.567 0.00 0.00 C+0 HETATM 72 N UNK 0 -5.567 -3.146 0.433 0.00 0.00 N+0 HETATM 73 C UNK 0 -6.040 -4.454 0.537 0.00 0.00 C+0 HETATM 74 O UNK 0 -7.258 -4.656 0.133 0.00 0.00 O+0 HETATM 75 H UNK 0 -5.109 -8.302 1.707 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.608 -7.313 3.125 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.201 -8.167 3.093 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.064 -6.101 2.267 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.698 -6.919 1.223 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.227 -4.082 -1.465 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.882 -3.525 0.066 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.721 -3.556 0.555 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.298 -5.070 1.231 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.424 -5.610 -1.555 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.955 -8.135 1.226 0.00 0.00 H+0 HETATM 86 H UNK 0 2.013 -5.484 -0.774 0.00 0.00 H+0 HETATM 87 H UNK 0 1.724 -2.669 -2.778 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.826 -1.982 -1.206 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.264 -1.255 -2.706 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.536 -2.992 -2.745 0.00 0.00 H+0 HETATM 91 H UNK 0 1.721 -0.304 -2.198 0.00 0.00 H+0 HETATM 92 H UNK 0 3.777 -1.961 -1.990 0.00 0.00 H+0 HETATM 93 H UNK 0 3.663 -0.143 0.408 0.00 0.00 H+0 HETATM 94 H UNK 0 7.165 -1.452 -1.635 0.00 0.00 H+0 HETATM 95 H UNK 0 5.727 -2.401 -1.999 0.00 0.00 H+0 HETATM 96 H UNK 0 6.665 -2.846 -0.570 0.00 0.00 H+0 HETATM 97 H UNK 0 5.824 0.101 1.460 0.00 0.00 H+0 HETATM 98 H UNK 0 8.090 -1.599 0.170 0.00 0.00 H+0 HETATM 99 H UNK 0 9.041 -1.419 2.472 0.00 0.00 H+0 HETATM 100 H UNK 0 7.469 -0.777 3.022 0.00 0.00 H+0 HETATM 101 H UNK 0 7.585 -2.456 2.260 0.00 0.00 H+0 HETATM 102 H UNK 0 9.646 0.031 0.966 0.00 0.00 H+0 HETATM 103 H UNK 0 8.542 0.965 2.809 0.00 0.00 H+0 HETATM 104 H UNK 0 7.283 1.804 1.748 0.00 0.00 H+0 HETATM 105 H UNK 0 7.991 3.656 0.312 0.00 0.00 H+0 HETATM 106 H UNK 0 9.599 5.533 0.014 0.00 0.00 H+0 HETATM 107 H UNK 0 11.799 5.465 1.186 0.00 0.00 H+0 HETATM 108 H UNK 0 12.329 3.580 2.590 0.00 0.00 H+0 HETATM 109 H UNK 0 10.796 1.747 2.901 0.00 0.00 H+0 HETATM 110 H UNK 0 10.180 -0.190 -1.162 0.00 0.00 H+0 HETATM 111 H UNK 0 9.895 1.397 -2.054 0.00 0.00 H+0 HETATM 112 H UNK 0 10.646 1.367 -0.436 0.00 0.00 H+0 HETATM 113 H UNK 0 1.088 -1.227 0.605 0.00 0.00 H+0 HETATM 114 H UNK 0 1.687 1.662 -1.668 0.00 0.00 H+0 HETATM 115 H UNK 0 0.326 3.331 0.482 0.00 0.00 H+0 HETATM 116 H UNK 0 2.046 3.111 0.111 0.00 0.00 H+0 HETATM 117 H UNK 0 3.151 4.105 -1.725 0.00 0.00 H+0 HETATM 118 H UNK 0 3.071 5.970 -3.349 0.00 0.00 H+0 HETATM 119 H UNK 0 1.185 8.315 -3.711 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.102 6.509 -2.721 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.018 4.615 -1.065 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.351 2.287 -2.786 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.442 0.651 0.427 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.913 2.387 0.401 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.349 1.308 -1.103 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.422 3.638 -3.316 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.481 3.170 1.210 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.634 -0.354 -0.176 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.704 1.758 -1.088 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.738 0.333 -1.036 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.975 2.259 -0.443 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.848 1.312 1.113 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.637 3.652 1.591 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.142 2.809 1.983 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.818 4.504 -0.604 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.490 5.710 0.693 0.00 0.00 H+0 HETATM 137 H UNK 0 -6.608 6.726 -0.811 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.236 5.705 -2.190 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.000 -0.468 1.504 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.321 -1.544 1.070 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.882 -3.935 2.891 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.267 -3.162 2.386 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.385 -2.342 3.469 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.573 -2.704 -0.540 0.00 0.00 H+0 CONECT 1 2 75 76 77 CONECT 2 1 3 78 CONECT 3 2 4 73 CONECT 4 3 5 79 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 80 81 CONECT 8 7 9 82 83 CONECT 9 8 10 13 84 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 85 CONECT 13 9 14 86 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 87 CONECT 17 16 88 89 90 CONECT 18 16 19 36 91 CONECT 19 18 20 92 CONECT 20 19 21 93 CONECT 21 20 22 23 CONECT 22 21 94 95 96 CONECT 23 21 24 97 CONECT 24 23 25 26 98 CONECT 25 24 99 100 101 CONECT 26 24 27 34 102 CONECT 27 26 28 103 104 CONECT 28 27 29 33 CONECT 29 28 30 105 CONECT 30 29 31 106 CONECT 31 30 32 107 CONECT 32 31 33 108 CONECT 33 32 28 109 CONECT 34 26 35 CONECT 35 34 110 111 112 CONECT 36 18 37 113 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 48 114 CONECT 40 39 41 115 116 CONECT 41 40 42 47 CONECT 42 41 43 117 CONECT 43 42 44 118 CONECT 44 43 45 46 CONECT 45 44 119 CONECT 46 44 47 120 CONECT 47 46 41 121 CONECT 48 39 49 122 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 123 124 CONECT 52 51 53 56 125 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 126 CONECT 56 52 57 127 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 67 128 CONECT 60 59 61 129 130 CONECT 61 60 62 131 132 CONECT 62 61 63 133 134 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 135 136 CONECT 66 64 137 138 CONECT 67 59 68 139 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 72 140 CONECT 71 70 141 142 143 CONECT 72 70 73 144 CONECT 73 72 74 3 CONECT 74 73 CONECT 75 1 CONECT 76 1 CONECT 77 1 CONECT 78 2 CONECT 79 4 CONECT 80 7 CONECT 81 7 CONECT 82 8 CONECT 83 8 CONECT 84 9 CONECT 85 12 CONECT 86 13 CONECT 87 16 CONECT 88 17 CONECT 89 17 CONECT 90 17 CONECT 91 18 CONECT 92 19 CONECT 93 20 CONECT 94 22 CONECT 95 22 CONECT 96 22 CONECT 97 23 CONECT 98 24 CONECT 99 25 CONECT 100 25 CONECT 101 25 CONECT 102 26 CONECT 103 27 CONECT 104 27 CONECT 105 29 CONECT 106 30 CONECT 107 31 CONECT 108 32 CONECT 109 33 CONECT 110 35 CONECT 111 35 CONECT 112 35 CONECT 113 36 CONECT 114 39 CONECT 115 40 CONECT 116 40 CONECT 117 42 CONECT 118 43 CONECT 119 45 CONECT 120 46 CONECT 121 47 CONECT 122 48 CONECT 123 51 CONECT 124 51 CONECT 125 52 CONECT 126 55 CONECT 127 56 CONECT 128 59 CONECT 129 60 CONECT 130 60 CONECT 131 61 CONECT 132 61 CONECT 133 62 CONECT 134 62 CONECT 135 65 CONECT 136 65 CONECT 137 66 CONECT 138 66 CONECT 139 67 CONECT 140 70 CONECT 141 71 CONECT 142 71 CONECT 143 71 CONECT 144 72 MASTER 0 0 0 0 0 0 0 0 144 0 292 0 END SMILES for NP0011638 ([D-Asp³,Dhb7]MC‐RY)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)\C(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])C1=C([H])C([H])=C(O[H])C([H])=C1[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])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 NP0011638 ([D-Asp³,Dhb7]MC‐RY)InChI=1S/C51H70N10O13/c1-7-35-46(67)55-31(5)45(66)59-37(14-11-23-54-51(52)53)47(68)61-40(50(72)73)27-43(64)57-39(25-33-16-18-34(62)19-17-33)48(69)58-36(30(4)44(65)60-38(49(70)71)21-22-42(63)56-35)20-15-28(2)24-29(3)41(74-6)26-32-12-9-8-10-13-32/h7-10,12-13,15-20,24,29-31,36-41,62H,11,14,21-23,25-27H2,1-6H3,(H,55,67)(H,56,63)(H,57,64)(H,58,69)(H,59,66)(H,60,65)(H,61,68)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+,35-7-/t29-,30-,31+,36-,37-,38+,39-,40+,41-/m0/s1 3D Structure for NP0011638 ([D-Asp³,Dhb7]MC‐RY) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H70N10O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1031.1780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1030.51238 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2Z,5R,8S,11R,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,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 | (2Z,5R,8S,11R,15S,18S,19S,22R)-8-{3-[(diaminomethylidene)amino]propyl}-2-ethylidene-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,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](CC2=CC=C(O)C=C2)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)=CC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H70N10O13/c1-7-35-46(67)55-31(5)45(66)59-37(14-11-23-54-51(52)53)47(68)61-40(50(72)73)27-43(64)57-39(25-33-16-18-34(62)19-17-33)48(69)58-36(30(4)44(65)60-38(49(70)71)21-22-42(63)56-35)20-15-28(2)24-29(3)41(74-6)26-32-12-9-8-10-13-32/h7-10,12-13,15-20,24,29-31,36-41,62H,11,14,21-23,25-27H2,1-6H3,(H,55,67)(H,56,63)(H,57,64)(H,58,69)(H,59,66)(H,60,65)(H,61,68)(H,70,71)(H,72,73)(H4,52,53,54)/b20-15+,28-24+,35-7?/t29-,30-,31+,36-,37-,38+,39-,40+,41-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VLFZRTCMEIPKAG-DWHNULMMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028726 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684752 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
