Showing NP-Card for YM-47141 (NP0023044)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:10:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023044 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | YM-47141 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | YM-47141 is found in Flexibacter and Flexibacter sp. Q17897. YM-47141 was first documented in 1995 (PMID: 8557598). Based on a literature review very few articles have been published on (2S)-3-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-2-phenylethylidene)amino]-3-phenylpropylidene]amino}-N-[(3R,6S,9S,17S)-5,8,11,16-tetrahydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,12,13-trioxo-1-oxa-4,7,10,15-tetraazacyclooctadeca-4,7,10,15-tetraen-17-yl]butanimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0023044 (YM-47141)
Mrv1652307042108133D
129131 0 0 0 0 999 V2000
-1.2202 -3.8754 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1514 -3.6708 0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3670 -3.2871 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3531 -2.8662 0.2805 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2348 -1.4524 0.7232 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5345 -1.3036 1.9702 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6495 -0.3833 2.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2463 0.4136 3.4010 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2560 -0.0191 2.4071 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5262 -0.4631 1.3127 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8633 -0.8067 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4526 -0.6936 2.4749 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 -1.2718 0.2740 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1604 -1.1589 0.4977 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1505 -0.9729 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5906 -0.9593 -1.6797 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5472 -0.8418 -0.2548 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8717 0.6812 -0.0258 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0271 1.1551 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4034 1.0980 2.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5509 1.5123 3.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2840 2.0051 3.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 2.0588 1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7574 1.6478 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6082 -1.4493 -0.8175 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2106 -1.0643 -2.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7273 -0.1716 -2.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4181 -1.8173 -2.5189 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.8420 3.5680 1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2554 3.9289 1.0459 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.7629 1.4500 1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4355 3.4339 0.5988 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7001 3.8056 1.3727 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5667 4.6012 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3407 0.5934 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.3852 0.7235 2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8197 1.4726 4.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6044 2.3352 3.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 2.4346 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 1.6750 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3090 -2.7658 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4318 -3.2856 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9652 -4.1970 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5808 -3.7499 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1846 1.4643 2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2034 2.1549 4.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4366 2.7745 4.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1414 1.0381 4.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3684 5.0390 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 4.7405 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3347 3.1438 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0023044 (YM-47141)
RDKit 3D
129131 0 0 0 0 0 0 0 0999 V2000
-1.2202 -3.8754 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1514 -3.6708 0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3670 -3.2871 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3531 -2.8662 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2348 -1.4524 0.7232 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5345 -1.3036 1.9702 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6495 -0.3833 2.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2463 0.4136 3.4010 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2560 -0.0191 2.4071 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5262 -0.4631 1.3127 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8633 -0.8067 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4526 -0.6936 2.4749 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 -1.2718 0.2740 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1604 -1.1589 0.4977 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1505 -0.9729 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5906 -0.9593 -1.6797 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5472 -0.8418 -0.2548 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.4355 3.4339 0.5988 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.5667 4.6012 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6044 2.3352 3.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 2.4346 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 1.6750 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1004 -2.2781 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2563 -2.9319 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2520 -1.6083 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2494 -3.4294 -4.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2299 -3.1276 -6.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5312 -1.0895 -7.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8014 0.6590 -5.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8375 0.3109 -3.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3090 -2.7658 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3657 -4.5724 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 -3.2856 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9652 -4.1970 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5808 -3.7499 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1846 1.4643 2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2034 2.1549 4.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4366 2.7745 4.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1414 1.0381 4.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3684 5.0390 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 4.7405 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1269 3.3690 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3347 3.1438 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9592 2.9334 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9467 4.4791 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3260 4.4078 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1986 2.8889 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2484 6.3434 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3412 6.7058 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0765 3.8470 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2626 0.7522 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2446 1.3579 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0744 0.6724 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1989 -0.4412 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2529 -1.2235 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2578 -0.0104 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8074 -1.7970 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2362 -2.2892 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8999 -2.8327 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6603 -1.8121 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4925 -1.5014 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
17 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
13 35 1 0
35 36 1 0
35 37 1 0
9 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 2 0
48 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
56 61 1 0
61 62 1 0
62 63 2 0
62 64 1 0
64 65 2 0
64 66 1 0
66 67 2 0
66 5 1 0
24 19 1 0
34 29 1 0
1 68 1 0
1 69 1 0
1 70 1 0
2 71 1 6
3 72 1 0
3 73 1 0
3 74 1 0
4 75 1 0
4 76 1 0
5 77 1 1
6 78 1 0
9 79 1 1
10 80 1 0
13 81 1 6
14 82 1 0
17 83 1 1
18 84 1 0
18 85 1 0
20 86 1 0
21 87 1 0
22 88 1 0
23 89 1 0
24 90 1 0
25 91 1 0
28 92 1 0
28 93 1 0
30 94 1 0
31 95 1 0
32 96 1 0
33 97 1 0
34 98 1 0
35 99 1 6
36100 1 0
36101 1 0
36102 1 0
37103 1 0
38104 1 1
39105 1 0
39106 1 0
39107 1 0
43108 1 6
44109 1 0
44110 1 0
44111 1 0
45112 1 0
48113 1 6
49114 1 0
49115 1 0
51116 1 0
51117 1 0
53118 1 0
56119 1 6
57120 1 0
57121 1 0
58122 1 1
59123 1 0
59124 1 0
59125 1 0
60126 1 0
60127 1 0
60128 1 0
61129 1 0
M END
3D SDF for NP0023044 (YM-47141)
Mrv1652307042108133D
129131 0 0 0 0 999 V2000
-1.2202 -3.8754 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1514 -3.6708 0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3670 -3.2871 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3531 -2.8662 0.2805 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2348 -1.4524 0.7232 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5345 -1.3036 1.9702 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6495 -0.3833 2.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2463 0.4136 3.4010 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2560 -0.0191 2.4071 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5262 -0.4631 1.3127 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8633 -0.8067 1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4526 -0.6936 2.4749 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7708 -1.2718 0.2740 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1604 -1.1589 0.4977 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1505 -0.9729 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5906 -0.9593 -1.6797 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5472 -0.8418 -0.2548 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8717 0.6812 -0.0258 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0271 1.1551 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4034 1.0980 2.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5509 1.5123 3.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2840 2.0051 3.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 2.0588 1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7574 1.6478 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6082 -1.4493 -0.8175 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2106 -1.0643 -2.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7273 -0.1716 -2.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4181 -1.8173 -2.5189 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9706 -1.5837 -3.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8187 -2.5575 -4.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3624 -2.3829 -6.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0928 -1.2004 -6.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2535 -0.2530 -5.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6918 -0.4668 -4.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3886 -2.6856 -0.1891 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8498 -3.7522 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0191 -2.9423 -1.4001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0268 1.4679 2.6648 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2062 1.8516 4.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3950 2.3402 1.7075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8420 3.5680 1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1226 4.6222 1.6702 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2554 3.9289 1.0459 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2041 3.7575 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1991 3.1771 1.7690 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4806 2.6538 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7629 1.4500 1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4355 3.4339 0.5988 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7001 3.8056 1.3727 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5667 4.6012 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7292 6.0163 0.7093 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1875 4.0752 -0.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7441 3.0012 -0.7286 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7072 1.7955 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7436 1.6624 -2.3136 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5384 0.5812 -1.3652 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5040 0.5058 -0.2565 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3772 -0.7280 -0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1850 -0.9301 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7199 -1.9698 0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 -0.6243 -1.7720 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5901 -0.8514 -2.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4891 -1.4571 -3.4378 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3067 -0.5332 -1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3444 -0.2768 -2.5114 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9583 -0.4596 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3407 0.5934 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3095 -4.4237 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8403 -2.9096 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6041 -4.5182 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5324 -4.7305 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9722 -3.3556 -2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5023 -3.9978 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9889 -2.2659 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0375 -2.9661 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9304 -3.4131 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3457 -1.2007 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8047 -2.1400 2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 -0.4725 3.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0182 -0.5576 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 -0.6738 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5575 -1.1890 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5781 -1.1540 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9211 0.6853 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7583 1.2251 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3852 0.7235 2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8197 1.4726 4.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6044 2.3352 3.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 2.4346 1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 1.6750 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1004 -2.2781 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2563 -2.9319 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2520 -1.6083 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2494 -3.4294 -4.5907 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2299 -3.1276 -6.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5312 -1.0895 -7.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8014 0.6590 -5.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8375 0.3109 -3.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3090 -2.7658 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3657 -4.5724 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 -3.2856 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9652 -4.1970 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5808 -3.7499 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1846 1.4643 2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2034 2.1549 4.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4366 2.7745 4.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1414 1.0381 4.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3684 5.0390 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 4.7405 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1269 3.3690 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3347 3.1438 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9592 2.9334 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9467 4.4791 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3260 4.4078 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1986 2.8889 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2484 6.3434 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3412 6.7058 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0765 3.8470 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2626 0.7522 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2446 1.3579 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0744 0.6724 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1989 -0.4412 0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2529 -1.2235 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2578 -0.0104 -2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8074 -1.7970 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2362 -2.2892 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8999 -2.8327 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6603 -1.8121 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4925 -1.5014 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
17 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
13 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
9 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 2 0 0 0 0
48 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
56 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 2 0 0 0 0
64 66 1 0 0 0 0
66 67 2 0 0 0 0
66 5 1 0 0 0 0
24 19 1 0 0 0 0
34 29 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
2 71 1 6 0 0 0
3 72 1 0 0 0 0
3 73 1 0 0 0 0
3 74 1 0 0 0 0
4 75 1 0 0 0 0
4 76 1 0 0 0 0
5 77 1 1 0 0 0
6 78 1 0 0 0 0
9 79 1 1 0 0 0
10 80 1 0 0 0 0
13 81 1 6 0 0 0
14 82 1 0 0 0 0
17 83 1 1 0 0 0
18 84 1 0 0 0 0
18 85 1 0 0 0 0
20 86 1 0 0 0 0
21 87 1 0 0 0 0
22 88 1 0 0 0 0
23 89 1 0 0 0 0
24 90 1 0 0 0 0
25 91 1 0 0 0 0
28 92 1 0 0 0 0
28 93 1 0 0 0 0
30 94 1 0 0 0 0
31 95 1 0 0 0 0
32 96 1 0 0 0 0
33 97 1 0 0 0 0
34 98 1 0 0 0 0
35 99 1 6 0 0 0
36100 1 0 0 0 0
36101 1 0 0 0 0
36102 1 0 0 0 0
37103 1 0 0 0 0
38104 1 1 0 0 0
39105 1 0 0 0 0
39106 1 0 0 0 0
39107 1 0 0 0 0
43108 1 6 0 0 0
44109 1 0 0 0 0
44110 1 0 0 0 0
44111 1 0 0 0 0
45112 1 0 0 0 0
48113 1 6 0 0 0
49114 1 0 0 0 0
49115 1 0 0 0 0
51116 1 0 0 0 0
51117 1 0 0 0 0
53118 1 0 0 0 0
56119 1 6 0 0 0
57120 1 0 0 0 0
57121 1 0 0 0 0
58122 1 1 0 0 0
59123 1 0 0 0 0
59124 1 0 0 0 0
59125 1 0 0 0 0
60126 1 0 0 0 0
60127 1 0 0 0 0
60128 1 0 0 0 0
61129 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023044
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)C(=O)C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C46H62N8O13/c1-23(2)18-30-38(58)39(59)45(65)52-31(19-24(3)4)41(61)51-33(22-34(47)56)40(60)48-25(5)46(66)67-27(7)37(44(64)50-30)54-43(63)36(26(6)55)53-42(62)32(20-28-14-10-8-11-15-28)49-35(57)21-29-16-12-9-13-17-29/h8-17,23-27,30-33,36-37,55H,18-22H2,1-7H3,(H2,47,56)(H,48,60)(H,49,57)(H,50,64)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/t25-,26+,27+,30-,31+,32+,33+,36+,37+/m1/s1
> <INCHI_KEY>
RLFDHDLZRRLOSI-IZZRYQIDSA-N
> <FORMULA>
C46H62N8O13
> <MOLECULAR_WEIGHT>
935.045
> <EXACT_MASS>
934.443634088
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
129
> <JCHEM_AVERAGE_POLARIZABILITY>
96.60372100015061
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S)-N-[(3R,6S,14R,17S,18S)-6-(carbamoylmethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetraazacyclooctadecan-17-yl]-3-hydroxy-2-[(2S)-3-phenyl-2-(2-phenylacetamido)propanamido]butanamide
> <ALOGPS_LOGP>
1.22
> <JCHEM_LOGP>
0.5533938566666676
> <ALOGPS_LOGS>
-5.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.507824112625775
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.018688009452823
> <JCHEM_PKA_STRONGEST_BASIC>
-2.937120248444889
> <JCHEM_POLAR_SURFACE_AREA>
327.4599999999999
> <JCHEM_REFRACTIVITY>
237.39600000000024
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.85e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-N-[(3R,6S,14R,17S,18S)-6-(carbamoylmethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetraazacyclooctadecan-17-yl]-3-hydroxy-2-[(2S)-3-phenyl-2-(2-phenylacetamido)propanamido]butanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023044 (YM-47141)
RDKit 3D
129131 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for NP0023044 (YM-47141)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -1.220 -3.875 1.185 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.151 -3.671 0.030 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.367 -3.287 -1.211 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.353 -2.866 0.281 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.235 -1.452 0.723 0.00 0.00 C+0 HETATM 6 N UNK 0 -2.535 -1.304 1.970 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.650 -0.383 2.512 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.246 0.414 3.401 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.256 -0.019 2.407 0.00 0.00 C+0 HETATM 10 N UNK 0 0.526 -0.463 1.313 0.00 0.00 N+0 HETATM 11 C UNK 0 1.863 -0.807 1.309 0.00 0.00 C+0 HETATM 12 O UNK 0 2.453 -0.694 2.475 0.00 0.00 O+0 HETATM 13 C UNK 0 2.771 -1.272 0.274 0.00 0.00 C+0 HETATM 14 N UNK 0 4.160 -1.159 0.498 0.00 0.00 N+0 HETATM 15 C UNK 0 5.151 -0.973 -0.605 0.00 0.00 C+0 HETATM 16 O UNK 0 4.591 -0.959 -1.680 0.00 0.00 O+0 HETATM 17 C UNK 0 6.547 -0.842 -0.255 0.00 0.00 C+0 HETATM 18 C UNK 0 6.872 0.681 -0.026 0.00 0.00 C+0 HETATM 19 C UNK 0 6.027 1.155 1.082 0.00 0.00 C+0 HETATM 20 C UNK 0 6.403 1.098 2.423 0.00 0.00 C+0 HETATM 21 C UNK 0 5.551 1.512 3.402 0.00 0.00 C+0 HETATM 22 C UNK 0 4.284 2.005 3.129 0.00 0.00 C+0 HETATM 23 C UNK 0 3.914 2.059 1.792 0.00 0.00 C+0 HETATM 24 C UNK 0 4.757 1.648 0.814 0.00 0.00 C+0 HETATM 25 N UNK 0 7.608 -1.449 -0.818 0.00 0.00 N+0 HETATM 26 C UNK 0 8.211 -1.064 -2.102 0.00 0.00 C+0 HETATM 27 O UNK 0 7.727 -0.172 -2.773 0.00 0.00 O+0 HETATM 28 C UNK 0 9.418 -1.817 -2.519 0.00 0.00 C+0 HETATM 29 C UNK 0 9.971 -1.584 -3.831 0.00 0.00 C+0 HETATM 30 C UNK 0 9.819 -2.558 -4.868 0.00 0.00 C+0 HETATM 31 C UNK 0 10.362 -2.383 -6.103 0.00 0.00 C+0 HETATM 32 C UNK 0 11.093 -1.200 -6.345 0.00 0.00 C+0 HETATM 33 C UNK 0 11.254 -0.253 -5.391 0.00 0.00 C+0 HETATM 34 C UNK 0 10.692 -0.467 -4.162 0.00 0.00 C+0 HETATM 35 C UNK 0 2.389 -2.686 -0.189 0.00 0.00 C+0 HETATM 36 C UNK 0 2.850 -3.752 0.777 0.00 0.00 C+0 HETATM 37 O UNK 0 3.019 -2.942 -1.400 0.00 0.00 O+0 HETATM 38 C UNK 0 0.027 1.468 2.665 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.206 1.852 4.106 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.395 2.340 1.708 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.842 3.568 1.504 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.123 4.622 1.670 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.255 3.929 1.046 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.204 3.757 -0.448 0.00 0.00 C+0 HETATM 45 N UNK 0 -3.199 3.177 1.769 0.00 0.00 N+0 HETATM 46 C UNK 0 -4.481 2.654 1.367 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.763 1.450 1.720 0.00 0.00 O+0 HETATM 48 C UNK 0 -5.436 3.434 0.599 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.700 3.806 1.373 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.567 4.601 0.501 0.00 0.00 C+0 HETATM 51 N UNK 0 -7.729 6.016 0.709 0.00 0.00 N+0 HETATM 52 O UNK 0 -8.188 4.075 -0.447 0.00 0.00 O+0 HETATM 53 N UNK 0 -5.744 3.001 -0.729 0.00 0.00 N+0 HETATM 54 C UNK 0 -5.707 1.796 -1.414 0.00 0.00 C+0 HETATM 55 O UNK 0 -4.744 1.662 -2.314 0.00 0.00 O+0 HETATM 56 C UNK 0 -6.538 0.581 -1.365 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.504 0.506 -0.257 0.00 0.00 C+0 HETATM 58 C UNK 0 -8.377 -0.728 -0.186 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.185 -0.930 -1.431 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.720 -1.970 0.282 0.00 0.00 C+0 HETATM 61 N UNK 0 -5.882 -0.624 -1.772 0.00 0.00 N+0 HETATM 62 C UNK 0 -4.590 -0.851 -2.267 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.489 -1.457 -3.438 0.00 0.00 O+0 HETATM 64 C UNK 0 -3.307 -0.533 -1.710 0.00 0.00 C+0 HETATM 65 O UNK 0 -2.344 -0.277 -2.511 0.00 0.00 O+0 HETATM 66 C UNK 0 -2.958 -0.460 -0.304 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.341 0.593 0.074 0.00 0.00 O+0 HETATM 68 H UNK 0 -0.310 -4.424 0.793 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.840 -2.910 1.519 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.604 -4.518 1.969 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.532 -4.731 -0.216 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.972 -3.356 -2.140 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.502 -3.998 -1.359 0.00 0.00 H+0 HETATM 74 H UNK 0 -0.989 -2.266 -1.102 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.037 -2.966 -0.598 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.930 -3.413 1.102 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.346 -1.201 0.991 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.805 -2.140 2.632 0.00 0.00 H+0 HETATM 79 H UNK 0 0.335 -0.473 3.322 0.00 0.00 H+0 HETATM 80 H UNK 0 0.018 -0.558 0.372 0.00 0.00 H+0 HETATM 81 H UNK 0 2.561 -0.674 -0.675 0.00 0.00 H+0 HETATM 82 H UNK 0 4.558 -1.189 1.435 0.00 0.00 H+0 HETATM 83 H UNK 0 6.578 -1.154 0.884 0.00 0.00 H+0 HETATM 84 H UNK 0 7.921 0.685 0.300 0.00 0.00 H+0 HETATM 85 H UNK 0 6.758 1.225 -0.954 0.00 0.00 H+0 HETATM 86 H UNK 0 7.385 0.724 2.651 0.00 0.00 H+0 HETATM 87 H UNK 0 5.820 1.473 4.450 0.00 0.00 H+0 HETATM 88 H UNK 0 3.604 2.335 3.887 0.00 0.00 H+0 HETATM 89 H UNK 0 2.940 2.435 1.523 0.00 0.00 H+0 HETATM 90 H UNK 0 4.485 1.675 -0.249 0.00 0.00 H+0 HETATM 91 H UNK 0 8.100 -2.278 -0.366 0.00 0.00 H+0 HETATM 92 H UNK 0 9.256 -2.932 -2.403 0.00 0.00 H+0 HETATM 93 H UNK 0 10.252 -1.608 -1.776 0.00 0.00 H+0 HETATM 94 H UNK 0 9.249 -3.429 -4.591 0.00 0.00 H+0 HETATM 95 H UNK 0 10.230 -3.128 -6.865 0.00 0.00 H+0 HETATM 96 H UNK 0 11.531 -1.089 -7.350 0.00 0.00 H+0 HETATM 97 H UNK 0 11.801 0.659 -5.567 0.00 0.00 H+0 HETATM 98 H UNK 0 10.838 0.311 -3.400 0.00 0.00 H+0 HETATM 99 H UNK 0 1.309 -2.766 -0.343 0.00 0.00 H+0 HETATM 100 H UNK 0 3.366 -4.572 0.228 0.00 0.00 H+0 HETATM 101 H UNK 0 3.432 -3.286 1.578 0.00 0.00 H+0 HETATM 102 H UNK 0 1.965 -4.197 1.253 0.00 0.00 H+0 HETATM 103 H UNK 0 3.581 -3.750 -1.380 0.00 0.00 H+0 HETATM 104 H UNK 0 1.185 1.464 2.615 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.203 2.155 4.381 0.00 0.00 H+0 HETATM 106 H UNK 0 0.437 2.775 4.268 0.00 0.00 H+0 HETATM 107 H UNK 0 0.141 1.038 4.759 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.368 5.039 1.210 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.029 4.740 -0.973 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.127 3.369 -0.898 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.335 3.144 -0.780 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.959 2.933 2.795 0.00 0.00 H+0 HETATM 113 H UNK 0 -4.947 4.479 0.470 0.00 0.00 H+0 HETATM 114 H UNK 0 -6.326 4.408 2.238 0.00 0.00 H+0 HETATM 115 H UNK 0 -7.199 2.889 1.685 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.248 6.343 1.556 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.341 6.706 0.045 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.077 3.847 -1.355 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.263 0.752 -2.296 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.245 1.358 -0.398 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.074 0.672 0.760 0.00 0.00 H+0 HETATM 122 H UNK 0 -9.199 -0.441 0.601 0.00 0.00 H+0 HETATM 123 H UNK 0 -10.253 -1.224 -1.198 0.00 0.00 H+0 HETATM 124 H UNK 0 -9.258 -0.010 -2.059 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.807 -1.797 -2.004 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.236 -2.289 1.252 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.900 -2.833 -0.382 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.660 -1.812 0.556 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.492 -1.501 -1.715 0.00 0.00 H+0 CONECT 1 2 68 69 70 CONECT 2 1 3 4 71 CONECT 3 2 72 73 74 CONECT 4 2 5 75 76 CONECT 5 4 6 66 77 CONECT 6 5 7 78 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 38 79 CONECT 10 9 11 80 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 35 81 CONECT 14 13 15 82 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 25 83 CONECT 18 17 19 84 85 CONECT 19 18 20 24 CONECT 20 19 21 86 CONECT 21 20 22 87 CONECT 22 21 23 88 CONECT 23 22 24 89 CONECT 24 23 19 90 CONECT 25 17 26 91 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 92 93 CONECT 29 28 30 34 CONECT 30 29 31 94 CONECT 31 30 32 95 CONECT 32 31 33 96 CONECT 33 32 34 97 CONECT 34 33 29 98 CONECT 35 13 36 37 99 CONECT 36 35 100 101 102 CONECT 37 35 103 CONECT 38 9 39 40 104 CONECT 39 38 105 106 107 CONECT 40 38 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 45 108 CONECT 44 43 109 110 111 CONECT 45 43 46 112 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 53 113 CONECT 49 48 50 114 115 CONECT 50 49 51 52 CONECT 51 50 116 117 CONECT 52 50 CONECT 53 48 54 118 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 61 119 CONECT 57 56 58 120 121 CONECT 58 57 59 60 122 CONECT 59 58 123 124 125 CONECT 60 58 126 127 128 CONECT 61 56 62 129 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 64 67 5 CONECT 67 66 CONECT 68 1 CONECT 69 1 CONECT 70 1 CONECT 71 2 CONECT 72 3 CONECT 73 3 CONECT 74 3 CONECT 75 4 CONECT 76 4 CONECT 77 5 CONECT 78 6 CONECT 79 9 CONECT 80 10 CONECT 81 13 CONECT 82 14 CONECT 83 17 CONECT 84 18 CONECT 85 18 CONECT 86 20 CONECT 87 21 CONECT 88 22 CONECT 89 23 CONECT 90 24 CONECT 91 25 CONECT 92 28 CONECT 93 28 CONECT 94 30 CONECT 95 31 CONECT 96 32 CONECT 97 33 CONECT 98 34 CONECT 99 35 CONECT 100 36 CONECT 101 36 CONECT 102 36 CONECT 103 37 CONECT 104 38 CONECT 105 39 CONECT 106 39 CONECT 107 39 CONECT 108 43 CONECT 109 44 CONECT 110 44 CONECT 111 44 CONECT 112 45 CONECT 113 48 CONECT 114 49 CONECT 115 49 CONECT 116 51 CONECT 117 51 CONECT 118 53 CONECT 119 56 CONECT 120 57 CONECT 121 57 CONECT 122 58 CONECT 123 59 CONECT 124 59 CONECT 125 59 CONECT 126 60 CONECT 127 60 CONECT 128 60 CONECT 129 61 MASTER 0 0 0 0 0 0 0 0 129 0 262 0 END SMILES for NP0023044 (YM-47141)[H]O[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)C(=O)C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0023044 (YM-47141)InChI=1S/C46H62N8O13/c1-23(2)18-30-38(58)39(59)45(65)52-31(19-24(3)4)41(61)51-33(22-34(47)56)40(60)48-25(5)46(66)67-27(7)37(44(64)50-30)54-43(63)36(26(6)55)53-42(62)32(20-28-14-10-8-11-15-28)49-35(57)21-29-16-12-9-13-17-29/h8-17,23-27,30-33,36-37,55H,18-22H2,1-7H3,(H2,47,56)(H,48,60)(H,49,57)(H,50,64)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/t25-,26+,27+,30-,31+,32+,33+,36+,37+/m1/s1 3D Structure for NP0023044 (YM-47141) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C46H62N8O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 935.0450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 934.44363 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S)-N-[(3R,6S,14R,17S,18S)-6-(carbamoylmethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetraazacyclooctadecan-17-yl]-3-hydroxy-2-[(2S)-3-phenyl-2-(2-phenylacetamido)propanamido]butanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S)-N-[(3R,6S,14R,17S,18S)-6-(carbamoylmethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetraazacyclooctadecan-17-yl]-3-hydroxy-2-[(2S)-3-phenyl-2-(2-phenylacetamido)propanamido]butanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H]1NC(=O)C(=O)C(=O)C(CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CC2=CC=CC=C2)C(C)O)C(C)OC(=O)[C@@H](C)NC(=O)[C@H](CC(N)=O)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H62N8O13/c1-23(2)18-30-38(58)39(59)45(65)52-31(19-24(3)4)41(61)51-33(22-34(47)56)40(60)48-25(5)46(66)67-27(7)37(44(64)50-30)54-43(63)36(26(6)55)53-42(62)32(20-28-14-10-8-11-15-28)49-35(57)21-29-16-12-9-13-17-29/h8-17,23-27,30-33,36-37,55H,18-22H2,1-7H3,(H2,47,56)(H,48,60)(H,49,57)(H,50,64)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/t25-,26?,27?,30?,31+,32+,33+,36+,37+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RLFDHDLZRRLOSI-IZZRYQIDSA-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 | NPA002773 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8781212 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10605845 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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