Showing NP-Card for RP 71955 (NP0061530)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 06:18:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 06:18:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0061530 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | RP 71955 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | RP 71955 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. RP 71955 is found in SP9440. Based on a literature review very few articles have been published on RP 71955. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0061530 (RP 71955)
Mrv1652304282208182D
150157 0 0 1 0 999 V2000
-0.0554 -0.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 -0.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1071 0.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 1.1665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2023 1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7196 0.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 1.8211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4757 1.1631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0627 1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 1.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3704 2.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1836 2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4699 1.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9429 0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1297 0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0921 0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8518 -0.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8805 0.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6892 0.1076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4031 -0.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9018 0.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9098 -1.0187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9818 -1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7925 -2.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5877 -3.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9786 -3.2470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6418 -2.4594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5066 -2.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9029 -1.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4212 -2.7659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9688 -3.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7805 -3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9435 -4.5651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6059 -3.2872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2202 -2.7232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0117 -2.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2462 -3.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7820 -2.6514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5293 -3.0155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2522 -2.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9351 -3.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3648 -1.7720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0791 -0.9870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9281 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6765 0.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3293 0.4044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5504 0.0868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7197 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0717 1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7798 0.2284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9455 0.2398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0560 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6657 0.8098 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9378 1.1827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2519 1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9894 2.4555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1453 2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9250 3.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2954 2.3614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5309 1.9610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8281 1.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7110 0.5501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 1.7490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 2.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 3.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4163 4.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3544 4.4374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7785 2.7879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6326 2.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0281 3.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4214 2.5152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1500 2.0837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8908 1.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5292 2.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1752 0.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2223 -0.2011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8835 -0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0059 -1.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8311 -3.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.9422 3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7308 3.8490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0328 1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8462 1.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3799 1.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9364 2.5418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2357 3.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3082 3.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7480 4.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9966 4.7512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7594 4.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3353 5.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1751 6.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8952 6.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5006 6.1648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1545 5.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9068 7.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1981 7.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7103 5.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.1318 1.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5753 0.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1945 -0.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3703 -0.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9268 0.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3076 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0006 1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0995 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7258 1.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9965 -0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6643 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8003 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8375 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6256 -3.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.8215 -5.6755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6053 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0061530 (RP 71955)
RDKit 3D
281288 0 0 0 0 0 0 0 0999 V2000
-5.5816 -7.9082 -7.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9126 -6.8672 -6.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5193 -8.6250 -4.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1048 6.9739 1.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0061530 (RP 71955)
Mrv1652304282208182D
150157 0 0 1 0 999 V2000
-0.0554 -0.3812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3764 1.1665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2023 1.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7196 0.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 1.8211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4757 1.1631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0627 1.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 1.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3704 2.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1836 2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4699 1.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9429 0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1297 0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0921 0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8518 -0.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8805 0.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6892 0.1076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4031 -0.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9018 0.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9098 -1.0187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9818 -1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7925 -2.9652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5877 -3.8535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9786 -3.2470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6418 -2.4594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5066 -2.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9029 -1.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4212 -2.7659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9688 -3.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7805 -3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9435 -4.5651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6059 -3.2872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2202 -2.7232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0117 -2.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2462 -3.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7820 -2.6514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.5293 -3.0155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2522 -2.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9351 -3.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3648 -1.7720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0791 -0.9870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9281 -0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6765 0.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3293 0.4044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5504 0.0868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7197 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0717 1.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7798 0.2284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9455 0.2398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0560 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6657 0.8098 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9378 1.1827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2519 1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9894 2.4555 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1453 2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9250 3.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2954 2.3614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5309 1.9610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8281 1.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7110 0.5501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9995 1.7490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 2.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 3.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4163 4.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3544 4.4374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7785 2.7879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6326 2.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0281 3.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4214 2.5152 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1500 2.0837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8908 1.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5292 2.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1752 0.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2223 -0.2011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8835 -0.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7331 -1.1630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -1.3496 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2953 -1.3598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4456 -1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2224 -0.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4818 -1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6679 -1.7706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9303 -2.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9222 -3.2341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1595 -2.7737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3198 -2.7317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5878 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8343 -2.7128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1600 -1.5495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4855 -1.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7794 -0.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5957 -0.8331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3599 -1.1626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 -1.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8311 -3.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3390 -4.4178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 -5.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5344 -4.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7727 -1.8756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3433 -2.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4017 -2.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5811 -1.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9422 3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7308 3.8490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0328 1.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8462 1.1444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3799 1.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9364 2.5418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2357 3.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3082 3.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7480 4.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9966 4.7512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7594 4.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3353 5.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1751 6.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8952 6.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5006 6.1648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1545 5.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9068 7.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1981 7.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4780 7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4664 6.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4864 5.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7103 5.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9032 6.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6965 2.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1318 1.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5753 0.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1945 -0.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3703 -0.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9268 0.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3076 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0006 1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0995 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7258 1.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9965 -0.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6643 -0.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8003 -1.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8375 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6256 -3.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8149 -4.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9228 -4.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2684 -5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5061 -5.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3982 -4.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0526 -3.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8215 -5.6755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6053 0.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 6 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
10 15 1 0 0 0 0
8 16 1 0 0 0 0
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27 28 1 0 0 0 0
28 29 2 0 0 0 0
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40 41 2 0 0 0 0
40 42 1 0 0 0 0
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48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
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59 60 1 0 0 0 0
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61 63 1 0 0 0 0
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65 66 2 0 0 0 0
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56 68 1 1 0 0 0
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80 81 1 0 0 0 0
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85 87 1 0 0 0 0
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89 90 2 0 0 0 0
89 91 1 0 0 0 0
91 92 1 1 0 0 0
1 92 1 0 0 0 0
91 93 1 0 0 0 0
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94 95 1 0 0 0 0
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27 96 1 0 0 0 0
87 97 1 6 0 0 0
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79101 1 6 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
101104 1 1 0 0 0
71105 1 6 0 0 0
105106 1 0 0 0 0
51107 1 1 0 0 0
107108 2 0 0 0 0
107109 1 0 0 0 0
110109 1 6 0 0 0
110111 1 0 0 0 0
111112 2 0 0 0 0
111113 1 0 0 0 0
114113 1 6 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
116120 2 0 0 0 0
118121 2 0 0 0 0
121122 1 0 0 0 0
122123 2 0 0 0 0
123124 1 0 0 0 0
117124 2 0 0 0 0
114125 1 0 0 0 0
125126 2 0 0 0 0
125127 1 0 0 0 0
110128 1 0 0 0 0
128129 1 0 0 0 0
129130 2 0 0 0 0
130131 1 0 0 0 0
131132 2 0 0 0 0
132133 1 0 0 0 0
133134 2 0 0 0 0
129134 1 0 0 0 0
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135136 1 0 0 0 0
135137 1 0 0 0 0
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138139 1 0 0 0 0
138140 1 0 0 0 0
39141 1 6 0 0 0
35142 1 1 0 0 0
142143 1 0 0 0 0
143144 2 0 0 0 0
144145 1 0 0 0 0
145146 2 0 0 0 0
146147 1 0 0 0 0
147148 2 0 0 0 0
143148 1 0 0 0 0
146149 1 0 0 0 0
19150 1 1 0 0 0
M END
> <DATABASE_ID>
NP0061530
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)N2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC3=O)C(C)C)C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(O)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C97H131N23O26S4/c1-11-50(8)80-94(142)103-40-75(126)107-67(42-121)90(138)116-70-45-149-150-46-71(93(141)112-63(32-54-22-16-13-17-23-54)87(135)115-66(97(145)146)34-56-37-99-59-25-19-18-24-58(56)59)117-95(143)78(48(4)5)120-96(144)79(49(6)7)119-82(130)52(10)105-85(133)61(33-55-26-28-57(122)29-27-55)106-74(125)39-102-84(132)68-43-147-148-44-69(91(139)110-60(30-47(2)3)83(131)101-41-77(128)118-80)108-73(124)36-65(114-88(136)64(35-72(98)123)113-92(70)140)89(137)111-62(31-53-20-14-12-15-21-53)86(134)104-51(9)81(129)100-38-76(127)109-68/h12-29,37,47-52,60-71,78-80,99,121-122H,11,30-36,38-46H2,1-10H3,(H2,98,123)(H,100,129)(H,101,131)(H,102,132)(H,103,142)(H,104,134)(H,105,133)(H,106,125)(H,107,126)(H,108,124)(H,109,127)(H,110,139)(H,111,137)(H,112,141)(H,113,140)(H,114,136)(H,115,135)(H,116,138)(H,117,143)(H,118,128)(H,119,130)(H,120,144)(H,145,146)/t50-,51-,52-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,79-,80-/m0/s1
> <INCHI_KEY>
AJFZCVFYMNSDFP-NEKRQKPVSA-N
> <FORMULA>
C97H131N23O26S4
> <MOLECULAR_WEIGHT>
2163.49
> <EXACT_MASS>
2161.851846126
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
281
> <JCHEM_AVERAGE_POLARIZABILITY>
213.47620602217174
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-{[(1S,4S,7S,13R,19S,22S,25S,28S,31R,36R,39S,45S,51S,54R,60S)-4-benzyl-45-[(2S)-butan-2-yl]-60-(carbamoylmethyl)-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-25,28-bis(propan-2-yl)-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecaazatricyclo[34.21.5.4^{13,54}]hexahexacontan-31-yl]formamido}-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid
> <ALOGPS_LOGP>
1.23
> <JCHEM_LOGP>
-6.328688749
> <ALOGPS_LOGS>
-4.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.49258006852401
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.922045429782726
> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586739058
> <JCHEM_POLAR_SURFACE_AREA>
747.7399999999999
> <JCHEM_REFRACTIVITY>
545.2657
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.71e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-{[(1S,4S,7S,13R,19S,22S,25S,28S,31R,36R,39S,45S,51S,54R,60S)-4-benzyl-45-[(2S)-butan-2-yl]-60-(carbamoylmethyl)-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-25,28-diisopropyl-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecaazatricyclo[34.21.5.4^{13,54}]hexahexacontan-31-yl]formamido}-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0061530 (RP 71955)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -0.103 -0.712 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 -1.661 -1.184 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.200 0.861 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.703 2.178 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.244 2.052 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 1.343 0.924 0.000 0.00 0.00 O+0 HETATM 7 N UNK 0 3.331 3.399 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 4.621 2.171 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.717 3.204 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.174 2.943 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 8.158 4.128 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.676 3.869 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 10.210 2.425 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 9.227 1.240 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 7.709 1.499 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.772 1.107 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 5.323 -0.643 0.000 0.00 0.00 O+0 HETATM 18 N UNK 0 7.244 0.636 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 8.753 0.201 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.086 -0.608 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 11.017 0.049 0.000 0.00 0.00 O+0 HETATM 22 N UNK 0 11.032 -1.901 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 11.166 -3.730 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.813 -5.535 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 10.430 -7.193 0.000 0.00 0.00 O+0 HETATM 26 N UNK 0 9.293 -6.061 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 8.665 -4.591 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.279 -4.655 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 11.019 -2.995 0.000 0.00 0.00 O+0 HETATM 30 N UNK 0 11.986 -5.163 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 13.008 -6.352 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 14.524 -6.585 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 14.828 -8.521 0.000 0.00 0.00 O+0 HETATM 34 N UNK 0 16.064 -6.136 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 17.211 -5.083 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 18.688 -5.493 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 19.126 -7.307 0.000 0.00 0.00 O+0 HETATM 38 N UNK 0 20.126 -4.949 0.000 0.00 0.00 N+0 HETATM 39 C UNK 0 21.521 -5.629 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 22.871 -4.849 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 24.146 -5.851 0.000 0.00 0.00 O+0 HETATM 42 N UNK 0 23.081 -3.308 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 22.548 -1.842 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 22.266 -0.312 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 23.663 0.529 0.000 0.00 0.00 O+0 HETATM 46 N UNK 0 21.148 0.755 0.000 0.00 0.00 N+0 HETATM 47 C UNK 0 19.694 0.162 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 18.143 0.435 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 18.801 2.145 0.000 0.00 0.00 O+0 HETATM 50 N UNK 0 16.389 0.426 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 14.832 0.448 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 13.171 0.423 0.000 0.00 0.00 C+0 HETATM 53 S UNK 0 12.443 1.512 0.000 0.00 0.00 S+0 HETATM 54 S UNK 0 11.084 2.208 0.000 0.00 0.00 S+0 HETATM 55 C UNK 0 9.804 3.110 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 9.313 4.584 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 7.738 4.687 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 7.327 6.423 0.000 0.00 0.00 O+0 HETATM 59 N UNK 0 6.151 4.408 0.000 0.00 0.00 N+0 HETATM 60 C UNK 0 4.724 3.660 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 3.412 2.493 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 3.194 1.027 0.000 0.00 0.00 O+0 HETATM 63 N UNK 0 1.866 3.265 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 3.809 5.359 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 3.606 7.063 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 4.510 8.323 0.000 0.00 0.00 O+0 HETATM 67 N UNK 0 2.528 8.283 0.000 0.00 0.00 N+0 HETATM 68 N UNK 0 10.786 5.204 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 12.381 5.160 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 13.119 6.628 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 13.853 4.695 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 15.213 3.890 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 16.596 2.999 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 17.788 4.338 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 17.127 1.412 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 17.215 -0.375 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 16.583 -1.834 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 18.168 -2.171 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 15.174 -2.519 0.000 0.00 0.00 C+0 HETATM 80 N UNK 0 13.618 -2.538 0.000 0.00 0.00 N+0 HETATM 81 C UNK 0 12.032 -2.558 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 13.482 -1.666 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 10.233 -2.715 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 8.713 -3.305 0.000 0.00 0.00 N+0 HETATM 85 C UNK 0 7.337 -4.429 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 7.321 -6.037 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 5.898 -5.178 0.000 0.00 0.00 C+0 HETATM 88 N UNK 0 4.330 -5.099 0.000 0.00 0.00 N+0 HETATM 89 C UNK 0 2.964 -4.261 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 1.557 -5.064 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 2.165 -2.892 0.000 0.00 0.00 C+0 HETATM 92 N UNK 0 0.906 -1.940 0.000 0.00 0.00 N+0 HETATM 93 C UNK 0 3.322 -1.779 0.000 0.00 0.00 C+0 HETATM 94 S UNK 0 4.845 -1.555 0.000 0.00 0.00 S+0 HETATM 95 S UNK 0 6.272 -2.170 0.000 0.00 0.00 S+0 HETATM 96 C UNK 0 7.478 -3.232 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 5.285 -6.817 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 4.366 -8.247 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 4.742 -9.824 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 2.864 -8.776 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 16.376 -3.501 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 15.574 -4.822 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 13.817 -5.498 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 17.885 -3.587 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 14.825 6.351 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 16.297 7.185 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 14.995 2.269 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 16.513 2.136 0.000 0.00 0.00 O+0 HETATM 109 N UNK 0 13.776 3.440 0.000 0.00 0.00 N+0 HETATM 110 C UNK 0 12.948 4.745 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 11.640 6.252 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 9.909 6.074 0.000 0.00 0.00 O+0 HETATM 113 N UNK 0 10.730 7.902 0.000 0.00 0.00 N+0 HETATM 114 C UNK 0 9.327 8.869 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 10.751 9.258 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 11.826 10.292 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 11.527 11.803 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 12.871 12.554 0.000 0.00 0.00 C+0 HETATM 119 N UNK 0 14.001 11.508 0.000 0.00 0.00 N+0 HETATM 120 C UNK 0 13.355 10.110 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 12.893 14.094 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 11.570 14.882 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 10.226 14.131 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 10.204 12.591 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 8.375 10.182 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 6.926 10.880 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 9.153 11.558 0.000 0.00 0.00 O+0 HETATM 128 C UNK 0 14.367 3.906 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 13.313 2.423 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 14.140 1.125 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 13.430 -0.242 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 11.891 -0.309 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 11.063 0.990 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 11.774 2.356 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 20.534 1.916 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 20.719 3.603 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 21.888 2.929 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 24.260 -1.541 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 25.507 -0.480 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 25.761 -2.184 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 22.097 -7.148 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 17.968 -6.563 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 16.454 -7.641 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 16.656 -9.168 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 15.434 -10.106 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 14.011 -9.517 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 13.810 -7.990 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 15.031 -7.052 0.000 0.00 0.00 C+0 HETATM 149 O UNK 0 12.733 -10.594 0.000 0.00 0.00 O+0 HETATM 150 C UNK 0 8.597 1.830 0.000 0.00 0.00 C+0 CONECT 1 2 3 92 CONECT 2 1 CONECT 3 1 4 CONECT 4 3 5 63 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 16 CONECT 9 8 10 CONECT 10 9 11 15 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 10 CONECT 16 8 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 150 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 96 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 142 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 141 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 138 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 135 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 107 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 68 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 CONECT 60 59 61 64 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 4 CONECT 64 60 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 CONECT 68 56 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 105 CONECT 72 71 73 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 CONECT 76 75 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 101 CONECT 80 79 81 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 CONECT 84 83 85 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 97 CONECT 88 87 89 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 93 CONECT 92 91 1 CONECT 93 91 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 27 CONECT 97 87 98 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 CONECT 101 79 102 104 CONECT 102 101 103 CONECT 103 102 CONECT 104 101 CONECT 105 71 106 CONECT 106 105 CONECT 107 51 108 109 CONECT 108 107 CONECT 109 107 110 CONECT 110 109 111 128 CONECT 111 110 112 113 CONECT 112 111 CONECT 113 111 114 CONECT 114 113 115 125 CONECT 115 114 116 CONECT 116 115 117 120 CONECT 117 116 118 124 CONECT 118 117 119 121 CONECT 119 118 120 CONECT 120 119 116 CONECT 121 118 122 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 123 117 CONECT 125 114 126 127 CONECT 126 125 CONECT 127 125 CONECT 128 110 129 CONECT 129 128 130 134 CONECT 130 129 131 CONECT 131 130 132 CONECT 132 131 133 CONECT 133 132 134 CONECT 134 133 129 CONECT 135 47 136 137 CONECT 136 135 CONECT 137 135 CONECT 138 43 139 140 CONECT 139 138 CONECT 140 138 CONECT 141 39 CONECT 142 35 143 CONECT 143 142 144 148 CONECT 144 143 145 CONECT 145 144 146 CONECT 146 145 147 149 CONECT 147 146 148 CONECT 148 147 143 CONECT 149 146 CONECT 150 19 MASTER 0 0 0 0 0 0 0 0 150 0 314 0 END SMILES for NP0061530 (RP 71955)CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)N2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC3=O)C(C)C)C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(O)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O INCHI for NP0061530 (RP 71955)InChI=1S/C97H131N23O26S4/c1-11-50(8)80-94(142)103-40-75(126)107-67(42-121)90(138)116-70-45-149-150-46-71(93(141)112-63(32-54-22-16-13-17-23-54)87(135)115-66(97(145)146)34-56-37-99-59-25-19-18-24-58(56)59)117-95(143)78(48(4)5)120-96(144)79(49(6)7)119-82(130)52(10)105-85(133)61(33-55-26-28-57(122)29-27-55)106-74(125)39-102-84(132)68-43-147-148-44-69(91(139)110-60(30-47(2)3)83(131)101-41-77(128)118-80)108-73(124)36-65(114-88(136)64(35-72(98)123)113-92(70)140)89(137)111-62(31-53-20-14-12-15-21-53)86(134)104-51(9)81(129)100-38-76(127)109-68/h12-29,37,47-52,60-71,78-80,99,121-122H,11,30-36,38-46H2,1-10H3,(H2,98,123)(H,100,129)(H,101,131)(H,102,132)(H,103,142)(H,104,134)(H,105,133)(H,106,125)(H,107,126)(H,108,124)(H,109,127)(H,110,139)(H,111,137)(H,112,141)(H,113,140)(H,114,136)(H,115,135)(H,116,138)(H,117,143)(H,118,128)(H,119,130)(H,120,144)(H,145,146)/t50-,51-,52-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,79-,80-/m0/s1 3D Structure for NP0061530 (RP 71955) | 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| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C97H131N23O26S4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2163.4900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2161.85185 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2S)-2-{[(1S,4S,7S,13R,19S,22S,25S,28S,31R,36R,39S,45S,51S,54R,60S)-4-benzyl-45-[(2S)-butan-2-yl]-60-(carbamoylmethyl)-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-25,28-bis(propan-2-yl)-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecaazatricyclo[34.21.5.4^{13,54}]hexahexacontan-31-yl]formamido}-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2S)-2-{[(1S,4S,7S,13R,19S,22S,25S,28S,31R,36R,39S,45S,51S,54R,60S)-4-benzyl-45-[(2S)-butan-2-yl]-60-(carbamoylmethyl)-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-25,28-diisopropyl-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecaazatricyclo[34.21.5.4^{13,54}]hexahexacontan-31-yl]formamido}-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)N2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC3=O)C(C)C)C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(O)=O)NC(=O)[C@H](CO)NC(=O)CNC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C97H131N23O26S4/c1-11-50(8)80-94(142)103-40-75(126)107-67(42-121)90(138)116-70-45-149-150-46-71(93(141)112-63(32-54-22-16-13-17-23-54)87(135)115-66(97(145)146)34-56-37-99-59-25-19-18-24-58(56)59)117-95(143)78(48(4)5)120-96(144)79(49(6)7)119-82(130)52(10)105-85(133)61(33-55-26-28-57(122)29-27-55)106-74(125)39-102-84(132)68-43-147-148-44-69(91(139)110-60(30-47(2)3)83(131)101-41-77(128)118-80)108-73(124)36-65(114-88(136)64(35-72(98)123)113-92(70)140)89(137)111-62(31-53-20-14-12-15-21-53)86(134)104-51(9)81(129)100-38-76(127)109-68/h12-29,37,47-52,60-71,78-80,99,121-122H,11,30-36,38-46H2,1-10H3,(H2,98,123)(H,100,129)(H,101,131)(H,102,132)(H,103,142)(H,104,134)(H,105,133)(H,106,125)(H,107,126)(H,108,124)(H,109,127)(H,110,139)(H,111,137)(H,112,141)(H,113,140)(H,114,136)(H,115,135)(H,116,138)(H,117,143)(H,118,128)(H,119,130)(H,120,144)(H,145,146)/t50-,51-,52-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,79-,80-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AJFZCVFYMNSDFP-NEKRQKPVSA-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 polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00016910 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17286938 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16130162 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
