Showing NP-Card for [D-Asp3,D-MeO-Glu6]MC-HtyR (NP0005463)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:41:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:52:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005463 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [D-Asp3,D-MeO-Glu6]MC-HtyR | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [D-Asp3,D-MeO-Glu6]MC-HtyR is found in Planktothrix. It was first documented in 2004 (PMID: 15322739). Based on a literature review very few articles have been published on (5R,8S,11R,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-8-[2-(4-hydroxyphenyl)ethyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,19-trimethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11-carboxylic acid (PMID: 27453259). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005463 ([D-Asp3,D-MeO-Glu6]MC-HtyR)
Mrv1652307012118023D
150152 0 0 0 0 999 V2000
3.7510 5.0515 2.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 4.6699 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6592 3.2366 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 2.5063 2.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3311 2.6027 0.2441 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7325 2.6405 -0.0629 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0204 4.0601 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1262 1.6326 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9784 2.0757 -1.9455 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7006 0.3129 -1.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7945 -0.7967 -0.2954 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5709 -0.4345 0.9760 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6355 -1.6887 1.8149 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3655 -1.5142 3.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7991 -1.1144 4.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5422 -0.9752 5.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9073 -1.2391 5.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6579 -1.0994 6.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4966 -1.6385 4.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7211 -1.7677 3.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4670 -1.3532 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9265 -0.9177 1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7333 -2.3108 -0.6863 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 -2.2646 -2.0924 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4561 -2.9766 -2.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4035 -3.5487 -2.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3803 -3.0236 -4.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 -3.0484 -2.3666 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0593 -2.4905 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -2.8231 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0434 -1.6401 -1.9831 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 -1.8722 -3.0552 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9549 -2.8854 -2.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4949 -4.2785 -2.4759 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7924 -4.8772 -3.6684 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3456 -6.2269 -3.4132 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 -7.2071 -3.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4682 -6.9325 -4.0514 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 -8.5634 -3.3608 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 -0.5812 -3.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 -0.1449 -4.6256 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5029 0.1842 -3.0384 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6439 0.8584 -1.7802 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0090 -0.0081 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9952 0.2531 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4018 -0.5874 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7060 -1.8334 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4054 -0.2037 2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9360 -0.8781 3.2452 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1548 -1.8298 4.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4122 -1.2852 3.0583 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2652 -0.0340 2.8085 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6814 -0.3873 2.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5672 -0.4617 3.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9035 -0.7961 3.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3615 -1.0567 2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4890 -0.9862 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1657 -0.6546 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9233 -1.8984 4.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4102 -3.1618 3.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 1.7951 -1.4036 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9890 1.5737 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9508 3.2199 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 3.4600 -1.4004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 4.2894 -1.7109 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0873 4.2663 -2.5986 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2763 5.6050 -3.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5377 6.5197 -2.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2803 5.8876 -4.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 7.1873 -4.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3671 3.9198 -1.8317 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5282 4.7195 -0.5780 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7814 5.5294 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1470 6.0911 -1.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5865 5.6860 0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3553 6.8968 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8075 4.3227 3.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 6.1091 3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7103 2.0132 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4113 2.5298 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2885 4.3657 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9873 3.9474 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1920 4.7720 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2378 0.0565 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4068 -1.6254 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9255 0.3276 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5535 -0.0455 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6337 -2.0598 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2045 -2.4306 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7520 -0.9053 4.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1175 -0.6641 6.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6576 -1.2997 6.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5640 -1.8369 4.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2153 -2.0804 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3421 -3.1636 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2810 -1.2431 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6350 -3.6264 -4.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 -3.0219 -3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3591 -4.0931 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0127 -0.7018 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2589 -2.3454 -3.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6611 -2.5906 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5428 -2.9834 -3.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 -4.9065 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7684 -4.3120 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5146 -4.8519 -4.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0828 -4.2954 -3.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 -6.5311 -4.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2741 -7.1341 -3.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2699 -8.8894 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0207 -9.2745 -4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3412 0.2885 -3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5530 1.5586 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4019 -0.8728 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5571 1.1586 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3621 -2.2097 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3234 -2.6956 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 -1.7520 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8971 0.7677 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0985 0.0114 3.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4256 -2.9034 3.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0904 -1.5969 4.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4025 -1.6848 5.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4683 -1.8590 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9000 0.5653 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2120 0.5352 3.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2645 -0.2691 4.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5996 -0.8543 4.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4086 -1.3221 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8753 -1.1955 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5208 -0.6116 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6005 -3.7749 3.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2037 -3.0633 3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8232 -3.7205 4.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 1.6348 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1244 1.4696 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4637 0.6893 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 2.4658 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2121 5.1940 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0168 3.4829 -3.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7829 7.1576 -5.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4566 7.3638 -5.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 7.9659 -4.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 4.1206 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 2.8436 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6457 5.4006 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 4.0607 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 7.8083 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1082 6.9733 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9390 6.9040 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
11 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 3 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
32 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
51 59 1 0 0 0 0
59 60 1 0 0 0 0
43 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
75 2 1 0 0 0 0
20 14 1 0 0 0 0
58 53 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
5 79 1 0 0 0 0
6 80 1 1 0 0 0
7 81 1 0 0 0 0
7 82 1 0 0 0 0
7 83 1 0 0 0 0
10 84 1 0 0 0 0
11 85 1 6 0 0 0
12 86 1 0 0 0 0
12 87 1 0 0 0 0
13 88 1 0 0 0 0
13 89 1 0 0 0 0
15 90 1 0 0 0 0
16 91 1 0 0 0 0
18 92 1 0 0 0 0
19 93 1 0 0 0 0
20 94 1 0 0 0 0
23 95 1 0 0 0 0
24 96 1 6 0 0 0
27 97 1 0 0 0 0
28 98 1 0 0 0 0
28 99 1 0 0 0 0
31100 1 0 0 0 0
32101 1 6 0 0 0
33102 1 0 0 0 0
33103 1 0 0 0 0
34104 1 0 0 0 0
34105 1 0 0 0 0
35106 1 0 0 0 0
35107 1 0 0 0 0
38108 1 0 0 0 0
38109 1 0 0 0 0
39110 1 0 0 0 0
39111 1 0 0 0 0
42112 1 0 0 0 0
43113 1 6 0 0 0
44114 1 0 0 0 0
45115 1 0 0 0 0
47116 1 0 0 0 0
47117 1 0 0 0 0
47118 1 0 0 0 0
48119 1 0 0 0 0
49120 1 1 0 0 0
50121 1 0 0 0 0
50122 1 0 0 0 0
50123 1 0 0 0 0
51124 1 6 0 0 0
52125 1 0 0 0 0
52126 1 0 0 0 0
54127 1 0 0 0 0
55128 1 0 0 0 0
56129 1 0 0 0 0
57130 1 0 0 0 0
58131 1 0 0 0 0
60132 1 0 0 0 0
60133 1 0 0 0 0
60134 1 0 0 0 0
61135 1 6 0 0 0
62136 1 0 0 0 0
62137 1 0 0 0 0
62138 1 0 0 0 0
65139 1 0 0 0 0
66140 1 6 0 0 0
70141 1 0 0 0 0
70142 1 0 0 0 0
70143 1 0 0 0 0
71144 1 0 0 0 0
71145 1 0 0 0 0
72146 1 0 0 0 0
72147 1 0 0 0 0
76148 1 0 0 0 0
76149 1 0 0 0 0
76150 1 0 0 0 0
M END
3D MOL for NP0005463 ([D-Asp3,D-MeO-Glu6]MC-HtyR)
RDKit 3D
150152 0 0 0 0 0 0 0 0999 V2000
3.7510 5.0515 2.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 4.6699 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6592 3.2366 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 2.5063 2.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3311 2.6027 0.2441 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7325 2.6405 -0.0629 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0204 4.0601 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1262 1.6326 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9784 2.0757 -1.9455 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7006 0.3129 -1.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7945 -0.7967 -0.2954 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5709 -0.4345 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6355 -1.6887 1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3655 -1.5142 3.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7991 -1.1144 4.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5422 -0.9752 5.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9073 -1.2391 5.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6579 -1.0994 6.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4966 -1.6385 4.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7211 -1.7677 3.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4670 -1.3532 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9265 -0.9177 1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7333 -2.3108 -0.6863 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 -2.2646 -2.0924 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4561 -2.9766 -2.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4035 -3.5487 -2.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3803 -3.0236 -4.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 -3.0484 -2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0593 -2.4905 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -2.8231 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0434 -1.6401 -1.9831 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 -1.8722 -3.0552 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9549 -2.8854 -2.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 -4.2785 -2.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7924 -4.8772 -3.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3456 -6.2269 -3.4132 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 -7.2071 -3.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4682 -6.9325 -4.0514 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 -8.5634 -3.3608 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 -0.5812 -3.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 -0.1449 -4.6256 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5029 0.1842 -3.0384 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6439 0.8584 -1.7802 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0090 -0.0081 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9952 0.2531 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4018 -0.5874 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7060 -1.8334 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4054 -0.2037 2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9360 -0.8781 3.2452 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1548 -1.8298 4.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4122 -1.2852 3.0583 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2652 -0.0340 2.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6814 -0.3873 2.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5672 -0.4617 3.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9035 -0.7961 3.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3615 -1.0567 2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4890 -0.9862 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1657 -0.6546 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9233 -1.8984 4.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4102 -3.1618 3.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 1.7951 -1.4036 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9890 1.5737 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9508 3.2199 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 3.4600 -1.4004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 4.2894 -1.7109 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0873 4.2663 -2.5986 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2763 5.6050 -3.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5377 6.5197 -2.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2803 5.8876 -4.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 7.1873 -4.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3671 3.9198 -1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5282 4.7195 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7814 5.5294 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1470 6.0911 -1.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5865 5.6860 0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3553 6.8968 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8075 4.3227 3.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 6.1091 3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7103 2.0132 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4113 2.5298 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2885 4.3657 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9873 3.9474 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1920 4.7720 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2378 0.0565 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4068 -1.6254 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9255 0.3276 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5535 -0.0455 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6337 -2.0598 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2045 -2.4306 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7520 -0.9053 4.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1175 -0.6641 6.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6576 -1.2997 6.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5640 -1.8369 4.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2153 -2.0804 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3421 -3.1636 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2810 -1.2431 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6350 -3.6264 -4.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 -3.0219 -3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3591 -4.0931 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0127 -0.7018 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2589 -2.3454 -3.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6611 -2.5906 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5428 -2.9834 -3.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 -4.9065 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7684 -4.3120 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5146 -4.8519 -4.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0828 -4.2954 -3.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 -6.5311 -4.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2741 -7.1341 -3.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2699 -8.8894 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0207 -9.2745 -4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3412 0.2885 -3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5530 1.5586 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4019 -0.8728 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5571 1.1586 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3621 -2.2097 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3234 -2.6956 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 -1.7520 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8971 0.7677 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0985 0.0114 3.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4256 -2.9034 3.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0904 -1.5969 4.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4025 -1.6848 5.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4683 -1.8590 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9000 0.5653 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2120 0.5352 3.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2645 -0.2691 4.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5996 -0.8543 4.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4086 -1.3221 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8753 -1.1955 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5208 -0.6116 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6005 -3.7749 3.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2037 -3.0633 3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8232 -3.7205 4.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 1.6348 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1244 1.4696 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4637 0.6893 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 2.4658 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2121 5.1940 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0168 3.4829 -3.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7829 7.1576 -5.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4566 7.3638 -5.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 7.9659 -4.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 4.1206 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 2.8436 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6457 5.4006 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 4.0607 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 7.8083 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1082 6.9733 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9390 6.9040 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
11 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
24 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 3
37 38 1 0
37 39 1 0
32 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
46 48 2 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
51 59 1 0
59 60 1 0
43 61 1 0
61 62 1 0
61 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
66 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
75 2 1 0
20 14 1 0
58 53 1 0
1 77 1 0
1 78 1 0
5 79 1 0
6 80 1 1
7 81 1 0
7 82 1 0
7 83 1 0
10 84 1 0
11 85 1 6
12 86 1 0
12 87 1 0
13 88 1 0
13 89 1 0
15 90 1 0
16 91 1 0
18 92 1 0
19 93 1 0
20 94 1 0
23 95 1 0
24 96 1 6
27 97 1 0
28 98 1 0
28 99 1 0
31100 1 0
32101 1 6
33102 1 0
33103 1 0
34104 1 0
34105 1 0
35106 1 0
35107 1 0
38108 1 0
38109 1 0
39110 1 0
39111 1 0
42112 1 0
43113 1 6
44114 1 0
45115 1 0
47116 1 0
47117 1 0
47118 1 0
48119 1 0
49120 1 1
50121 1 0
50122 1 0
50123 1 0
51124 1 6
52125 1 0
52126 1 0
54127 1 0
55128 1 0
56129 1 0
57130 1 0
58131 1 0
60132 1 0
60133 1 0
60134 1 0
61135 1 6
62136 1 0
62137 1 0
62138 1 0
65139 1 0
66140 1 6
70141 1 0
70142 1 0
70143 1 0
71144 1 0
71145 1 0
72146 1 0
72147 1 0
76148 1 0
76149 1 0
76150 1 0
M END
3D SDF for NP0005463 ([D-Asp3,D-MeO-Glu6]MC-HtyR)
Mrv1652307012118023D
150152 0 0 0 0 999 V2000
3.7510 5.0515 2.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 4.6699 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6592 3.2366 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 2.5063 2.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3311 2.6027 0.2441 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7325 2.6405 -0.0629 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0204 4.0601 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1262 1.6326 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9784 2.0757 -1.9455 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7006 0.3129 -1.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7945 -0.7967 -0.2954 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5709 -0.4345 0.9760 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6355 -1.6887 1.8149 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3655 -1.5142 3.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7991 -1.1144 4.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5422 -0.9752 5.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9073 -1.2391 5.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6579 -1.0994 6.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4966 -1.6385 4.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7211 -1.7677 3.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4670 -1.3532 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9265 -0.9177 1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7333 -2.3108 -0.6863 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 -2.2646 -2.0924 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4561 -2.9766 -2.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4035 -3.5487 -2.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3803 -3.0236 -4.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 -3.0484 -2.3666 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0593 -2.4905 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -2.8231 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0434 -1.6401 -1.9831 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 -1.8722 -3.0552 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9549 -2.8854 -2.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4949 -4.2785 -2.4759 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7924 -4.8772 -3.6684 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3456 -6.2269 -3.4132 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 -7.2071 -3.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4682 -6.9325 -4.0514 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 -8.5634 -3.3608 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 -0.5812 -3.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 -0.1449 -4.6256 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5029 0.1842 -3.0384 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6439 0.8584 -1.7802 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0090 -0.0081 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9952 0.2531 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4018 -0.5874 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7060 -1.8334 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4054 -0.2037 2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9360 -0.8781 3.2452 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1548 -1.8298 4.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4122 -1.2852 3.0583 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2652 -0.0340 2.8085 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6814 -0.3873 2.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5672 -0.4617 3.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9035 -0.7961 3.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3615 -1.0567 2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4890 -0.9862 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1657 -0.6546 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9233 -1.8984 4.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4102 -3.1618 3.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 1.7951 -1.4036 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9890 1.5737 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9508 3.2199 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 3.4600 -1.4004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 4.2894 -1.7109 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0873 4.2663 -2.5986 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2763 5.6050 -3.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5377 6.5197 -2.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2803 5.8876 -4.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 7.1873 -4.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3671 3.9198 -1.8317 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5282 4.7195 -0.5780 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7814 5.5294 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1470 6.0911 -1.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5865 5.6860 0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3553 6.8968 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8075 4.3227 3.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 6.1091 3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7103 2.0132 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4113 2.5298 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2885 4.3657 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9873 3.9474 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1920 4.7720 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2378 0.0565 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4068 -1.6254 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9255 0.3276 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5535 -0.0455 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6337 -2.0598 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2045 -2.4306 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7520 -0.9053 4.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1175 -0.6641 6.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6576 -1.2997 6.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5640 -1.8369 4.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2153 -2.0804 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3421 -3.1636 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2810 -1.2431 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6350 -3.6264 -4.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 -3.0219 -3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3591 -4.0931 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0127 -0.7018 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2589 -2.3454 -3.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6611 -2.5906 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5428 -2.9834 -3.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 -4.9065 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7684 -4.3120 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5146 -4.8519 -4.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0828 -4.2954 -3.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 -6.5311 -4.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2741 -7.1341 -3.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2699 -8.8894 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0207 -9.2745 -4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3412 0.2885 -3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5530 1.5586 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4019 -0.8728 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5571 1.1586 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3621 -2.2097 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3234 -2.6956 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 -1.7520 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8971 0.7677 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0985 0.0114 3.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4256 -2.9034 3.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0904 -1.5969 4.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4025 -1.6848 5.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4683 -1.8590 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9000 0.5653 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2120 0.5352 3.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2645 -0.2691 4.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5996 -0.8543 4.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4086 -1.3221 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8753 -1.1955 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5208 -0.6116 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6005 -3.7749 3.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2037 -3.0633 3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8232 -3.7205 4.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 1.6348 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1244 1.4696 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4637 0.6893 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 2.4658 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2121 5.1940 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0168 3.4829 -3.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7829 7.1576 -5.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4566 7.3638 -5.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 7.9659 -4.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 4.1206 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 2.8436 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6457 5.4006 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 4.0607 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 7.8083 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1082 6.9733 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9390 6.9040 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
11 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 3 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
32 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
51 59 1 0 0 0 0
59 60 1 0 0 0 0
43 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
75 2 1 0 0 0 0
20 14 1 0 0 0 0
58 53 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
5 79 1 0 0 0 0
6 80 1 1 0 0 0
7 81 1 0 0 0 0
7 82 1 0 0 0 0
7 83 1 0 0 0 0
10 84 1 0 0 0 0
11 85 1 6 0 0 0
12 86 1 0 0 0 0
12 87 1 0 0 0 0
13 88 1 0 0 0 0
13 89 1 0 0 0 0
15 90 1 0 0 0 0
16 91 1 0 0 0 0
18 92 1 0 0 0 0
19 93 1 0 0 0 0
20 94 1 0 0 0 0
23 95 1 0 0 0 0
24 96 1 6 0 0 0
27 97 1 0 0 0 0
28 98 1 0 0 0 0
28 99 1 0 0 0 0
31100 1 0 0 0 0
32101 1 6 0 0 0
33102 1 0 0 0 0
33103 1 0 0 0 0
34104 1 0 0 0 0
34105 1 0 0 0 0
35106 1 0 0 0 0
35107 1 0 0 0 0
38108 1 0 0 0 0
38109 1 0 0 0 0
39110 1 0 0 0 0
39111 1 0 0 0 0
42112 1 0 0 0 0
43113 1 6 0 0 0
44114 1 0 0 0 0
45115 1 0 0 0 0
47116 1 0 0 0 0
47117 1 0 0 0 0
47118 1 0 0 0 0
48119 1 0 0 0 0
49120 1 1 0 0 0
50121 1 0 0 0 0
50122 1 0 0 0 0
50123 1 0 0 0 0
51124 1 6 0 0 0
52125 1 0 0 0 0
52126 1 0 0 0 0
54127 1 0 0 0 0
55128 1 0 0 0 0
56129 1 0 0 0 0
57130 1 0 0 0 0
58131 1 0 0 0 0
60132 1 0 0 0 0
60133 1 0 0 0 0
60134 1 0 0 0 0
61135 1 6 0 0 0
62136 1 0 0 0 0
62137 1 0 0 0 0
62138 1 0 0 0 0
65139 1 0 0 0 0
66140 1 6 0 0 0
70141 1 0 0 0 0
70142 1 0 0 0 0
70143 1 0 0 0 0
71144 1 0 0 0 0
71145 1 0 0 0 0
72146 1 0 0 0 0
72147 1 0 0 0 0
76148 1 0 0 0 0
76149 1 0 0 0 0
76150 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005463
> <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(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H74N10O13/c1-30(27-31(2)43(75-7)28-36-13-10-9-11-14-36)16-22-38-32(3)46(67)61-41(52(74)76-8)24-25-45(66)63(6)34(5)48(69)57-33(4)47(68)60-40(23-19-35-17-20-37(64)21-18-35)50(71)62-42(51(72)73)29-44(65)58-39(49(70)59-38)15-12-26-56-53(54)55/h9-11,13-14,16-18,20-22,27,31-33,38-43,64H,5,12,15,19,23-26,28-29H2,1-4,6-8H3,(H,57,69)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,71)(H,72,73)(H4,54,55,56)/b22-16+,30-27+/t31-,32-,33+,38-,39-,40-,41+,42+,43-/m0/s1
> <INCHI_KEY>
QHVWVRZVAONQRC-IXKKHWRDSA-N
> <FORMULA>
C53H74N10O13
> <MOLECULAR_WEIGHT>
1059.232
> <EXACT_MASS>
1058.543682483
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
113.56874229507447
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid
> <ALOGPS_LOGP>
1.92
> <JCHEM_LOGP>
-0.9895818996608794
> <ALOGPS_LOGS>
-5.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.484956266415066
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.360625454267502
> <JCHEM_PKA_STRONGEST_BASIC>
11.824588848239252
> <JCHEM_POLAR_SURFACE_AREA>
352.36999999999995
> <JCHEM_REFRACTIVITY>
281.00360000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.07e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005463 ([D-Asp3,D-MeO-Glu6]MC-HtyR)
RDKit 3D
150152 0 0 0 0 0 0 0 0999 V2000
3.7510 5.0515 2.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 4.6699 1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6592 3.2366 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 2.5063 2.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3311 2.6027 0.2441 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7325 2.6405 -0.0629 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0204 4.0601 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1262 1.6326 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9784 2.0757 -1.9455 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7006 0.3129 -1.2084 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7945 -0.7967 -0.2954 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5709 -0.4345 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6355 -1.6887 1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3655 -1.5142 3.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7991 -1.1144 4.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5422 -0.9752 5.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9073 -1.2391 5.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6579 -1.0994 6.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4966 -1.6385 4.2431 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7211 -1.7677 3.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4670 -1.3532 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9265 -0.9177 1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7333 -2.3108 -0.6863 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 -2.2646 -2.0924 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4561 -2.9766 -2.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4035 -3.5487 -2.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3803 -3.0236 -4.2881 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1366 -3.0484 -2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0593 -2.4905 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -2.8231 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0434 -1.6401 -1.9831 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 -1.8722 -3.0552 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9549 -2.8854 -2.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4949 -4.2785 -2.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7924 -4.8772 -3.6684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3456 -6.2269 -3.4132 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1565 -7.2071 -3.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4682 -6.9325 -4.0514 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 -8.5634 -3.3608 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 -0.5812 -3.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8746 -0.1449 -4.6256 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5029 0.1842 -3.0384 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6439 0.8584 -1.7802 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0090 -0.0081 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9952 0.2531 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4018 -0.5874 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7060 -1.8334 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4054 -0.2037 2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9360 -0.8781 3.2452 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1548 -1.8298 4.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4122 -1.2852 3.0583 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2652 -0.0340 2.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6814 -0.3873 2.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5672 -0.4617 3.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9035 -0.7961 3.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3615 -1.0567 2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4890 -0.9862 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1657 -0.6546 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9233 -1.8984 4.1746 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4102 -3.1618 3.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5342 1.7951 -1.4036 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9890 1.5737 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9508 3.2199 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 3.4600 -1.4004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 4.2894 -1.7109 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0873 4.2663 -2.5986 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2763 5.6050 -3.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5377 6.5197 -2.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2803 5.8876 -4.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 7.1873 -4.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3671 3.9198 -1.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5282 4.7195 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7814 5.5294 -0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1470 6.0911 -1.6279 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5865 5.6860 0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3553 6.8968 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8075 4.3227 3.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7603 6.1091 3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7103 2.0132 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4113 2.5298 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2885 4.3657 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9873 3.9474 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1920 4.7720 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2378 0.0565 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4068 -1.6254 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9255 0.3276 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5535 -0.0455 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6337 -2.0598 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2045 -2.4306 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7520 -0.9053 4.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1175 -0.6641 6.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6576 -1.2997 6.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5640 -1.8369 4.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2153 -2.0804 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3421 -3.1636 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2810 -1.2431 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6350 -3.6264 -4.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 -3.0219 -3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3591 -4.0931 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0127 -0.7018 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2589 -2.3454 -3.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6611 -2.5906 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5428 -2.9834 -3.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3720 -4.9065 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7684 -4.3120 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5146 -4.8519 -4.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0828 -4.2954 -3.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6025 -6.5311 -4.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2741 -7.1341 -3.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2699 -8.8894 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0207 -9.2745 -4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3412 0.2885 -3.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5530 1.5586 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4019 -0.8728 -0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5571 1.1586 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3621 -2.2097 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3234 -2.6956 1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 -1.7520 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8971 0.7677 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0985 0.0114 3.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4256 -2.9034 3.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0904 -1.5969 4.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4025 -1.6848 5.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4683 -1.8590 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9000 0.5653 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2120 0.5352 3.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2645 -0.2691 4.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5996 -0.8543 4.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4086 -1.3221 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8753 -1.1955 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5208 -0.6116 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6005 -3.7749 3.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2037 -3.0633 3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8232 -3.7205 4.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 1.6348 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1244 1.4696 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4637 0.6893 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 2.4658 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2121 5.1940 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0168 3.4829 -3.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7829 7.1576 -5.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4566 7.3638 -5.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 7.9659 -4.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 4.1206 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 2.8436 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6457 5.4006 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 4.0607 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7471 7.8083 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1082 6.9733 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9390 6.9040 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 0
11 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
24 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 3
37 38 1 0
37 39 1 0
32 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
46 48 2 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
57 58 2 0
51 59 1 0
59 60 1 0
43 61 1 0
61 62 1 0
61 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
69 70 1 0
66 71 1 0
71 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
75 2 1 0
20 14 1 0
58 53 1 0
1 77 1 0
1 78 1 0
5 79 1 0
6 80 1 1
7 81 1 0
7 82 1 0
7 83 1 0
10 84 1 0
11 85 1 6
12 86 1 0
12 87 1 0
13 88 1 0
13 89 1 0
15 90 1 0
16 91 1 0
18 92 1 0
19 93 1 0
20 94 1 0
23 95 1 0
24 96 1 6
27 97 1 0
28 98 1 0
28 99 1 0
31100 1 0
32101 1 6
33102 1 0
33103 1 0
34104 1 0
34105 1 0
35106 1 0
35107 1 0
38108 1 0
38109 1 0
39110 1 0
39111 1 0
42112 1 0
43113 1 6
44114 1 0
45115 1 0
47116 1 0
47117 1 0
47118 1 0
48119 1 0
49120 1 1
50121 1 0
50122 1 0
50123 1 0
51124 1 6
52125 1 0
52126 1 0
54127 1 0
55128 1 0
56129 1 0
57130 1 0
58131 1 0
60132 1 0
60133 1 0
60134 1 0
61135 1 6
62136 1 0
62137 1 0
62138 1 0
65139 1 0
66140 1 6
70141 1 0
70142 1 0
70143 1 0
71144 1 0
71145 1 0
72146 1 0
72147 1 0
76148 1 0
76149 1 0
76150 1 0
M END
PDB for NP0005463 ([D-Asp3,D-MeO-Glu6]MC-HtyR)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 3.751 5.051 2.881 0.00 0.00 C+0 HETATM 2 C UNK 0 3.671 4.670 1.614 0.00 0.00 C+0 HETATM 3 C UNK 0 3.659 3.237 1.298 0.00 0.00 C+0 HETATM 4 O UNK 0 2.947 2.506 2.091 0.00 0.00 O+0 HETATM 5 N UNK 0 4.331 2.603 0.244 0.00 0.00 N+0 HETATM 6 C UNK 0 5.732 2.640 -0.063 0.00 0.00 C+0 HETATM 7 C UNK 0 6.020 4.060 -0.585 0.00 0.00 C+0 HETATM 8 C UNK 0 6.126 1.633 -1.080 0.00 0.00 C+0 HETATM 9 O UNK 0 6.978 2.076 -1.946 0.00 0.00 O+0 HETATM 10 N UNK 0 5.701 0.313 -1.208 0.00 0.00 N+0 HETATM 11 C UNK 0 5.795 -0.797 -0.295 0.00 0.00 C+0 HETATM 12 C UNK 0 6.571 -0.435 0.976 0.00 0.00 C+0 HETATM 13 C UNK 0 6.636 -1.689 1.815 0.00 0.00 C+0 HETATM 14 C UNK 0 7.365 -1.514 3.080 0.00 0.00 C+0 HETATM 15 C UNK 0 6.799 -1.114 4.270 0.00 0.00 C+0 HETATM 16 C UNK 0 7.542 -0.975 5.423 0.00 0.00 C+0 HETATM 17 C UNK 0 8.907 -1.239 5.415 0.00 0.00 C+0 HETATM 18 O UNK 0 9.658 -1.099 6.578 0.00 0.00 O+0 HETATM 19 C UNK 0 9.497 -1.639 4.243 0.00 0.00 C+0 HETATM 20 C UNK 0 8.721 -1.768 3.107 0.00 0.00 C+0 HETATM 21 C UNK 0 4.467 -1.353 0.049 0.00 0.00 C+0 HETATM 22 O UNK 0 3.926 -0.918 1.128 0.00 0.00 O+0 HETATM 23 N UNK 0 3.733 -2.311 -0.686 0.00 0.00 N+0 HETATM 24 C UNK 0 3.445 -2.265 -2.092 0.00 0.00 C+0 HETATM 25 C UNK 0 4.456 -2.977 -2.921 0.00 0.00 C+0 HETATM 26 O UNK 0 5.404 -3.549 -2.338 0.00 0.00 O+0 HETATM 27 O UNK 0 4.380 -3.024 -4.288 0.00 0.00 O+0 HETATM 28 C UNK 0 2.137 -3.048 -2.367 0.00 0.00 C+0 HETATM 29 C UNK 0 1.059 -2.490 -1.521 0.00 0.00 C+0 HETATM 30 O UNK 0 1.076 -2.823 -0.277 0.00 0.00 O+0 HETATM 31 N UNK 0 0.043 -1.640 -1.983 0.00 0.00 N+0 HETATM 32 C UNK 0 -0.899 -1.872 -3.055 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.955 -2.885 -2.768 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.495 -4.279 -2.476 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.792 -4.877 -3.668 0.00 0.00 C+0 HETATM 36 N UNK 0 -0.346 -6.227 -3.413 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.157 -7.207 -3.599 0.00 0.00 C+0 HETATM 38 N UNK 0 -2.468 -6.933 -4.051 0.00 0.00 N+0 HETATM 39 N UNK 0 -0.777 -8.563 -3.361 0.00 0.00 N+0 HETATM 40 C UNK 0 -1.462 -0.581 -3.557 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.875 -0.145 -4.626 0.00 0.00 O+0 HETATM 42 N UNK 0 -2.503 0.184 -3.038 0.00 0.00 N+0 HETATM 43 C UNK 0 -2.644 0.858 -1.780 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.009 -0.008 -0.630 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.995 0.253 0.181 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.402 -0.587 1.341 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.706 -1.833 1.599 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.405 -0.204 2.091 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.936 -0.878 3.245 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.155 -1.830 4.042 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.412 -1.285 3.058 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.265 -0.034 2.809 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.681 -0.387 2.622 0.00 0.00 C+0 HETATM 54 C UNK 0 -10.567 -0.462 3.672 0.00 0.00 C+0 HETATM 55 C UNK 0 -11.903 -0.796 3.446 0.00 0.00 C+0 HETATM 56 C UNK 0 -12.361 -1.057 2.182 0.00 0.00 C+0 HETATM 57 C UNK 0 -11.489 -0.986 1.130 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.166 -0.655 1.354 0.00 0.00 C+0 HETATM 59 O UNK 0 -7.923 -1.898 4.175 0.00 0.00 O+0 HETATM 60 C UNK 0 -8.410 -3.162 3.772 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.534 1.795 -1.404 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.989 1.574 -0.021 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.951 3.220 -1.506 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.183 3.460 -1.400 0.00 0.00 O+0 HETATM 65 N UNK 0 -1.054 4.289 -1.711 0.00 0.00 N+0 HETATM 66 C UNK 0 0.087 4.266 -2.599 0.00 0.00 C+0 HETATM 67 C UNK 0 0.276 5.605 -3.248 0.00 0.00 C+0 HETATM 68 O UNK 0 -0.538 6.520 -2.958 0.00 0.00 O+0 HETATM 69 O UNK 0 1.280 5.888 -4.136 0.00 0.00 O+0 HETATM 70 C UNK 0 1.419 7.187 -4.732 0.00 0.00 C+0 HETATM 71 C UNK 0 1.367 3.920 -1.832 0.00 0.00 C+0 HETATM 72 C UNK 0 1.528 4.720 -0.578 0.00 0.00 C+0 HETATM 73 C UNK 0 2.781 5.529 -0.579 0.00 0.00 C+0 HETATM 74 O UNK 0 3.147 6.091 -1.628 0.00 0.00 O+0 HETATM 75 N UNK 0 3.587 5.686 0.594 0.00 0.00 N+0 HETATM 76 C UNK 0 4.355 6.897 0.792 0.00 0.00 C+0 HETATM 77 H UNK 0 3.808 4.323 3.676 0.00 0.00 H+0 HETATM 78 H UNK 0 3.760 6.109 3.142 0.00 0.00 H+0 HETATM 79 H UNK 0 3.710 2.013 -0.402 0.00 0.00 H+0 HETATM 80 H UNK 0 6.411 2.530 0.795 0.00 0.00 H+0 HETATM 81 H UNK 0 5.289 4.366 -1.355 0.00 0.00 H+0 HETATM 82 H UNK 0 6.987 3.947 -1.167 0.00 0.00 H+0 HETATM 83 H UNK 0 6.192 4.772 0.219 0.00 0.00 H+0 HETATM 84 H UNK 0 5.238 0.057 -2.139 0.00 0.00 H+0 HETATM 85 H UNK 0 6.407 -1.625 -0.722 0.00 0.00 H+0 HETATM 86 H UNK 0 5.926 0.328 1.513 0.00 0.00 H+0 HETATM 87 H UNK 0 7.553 -0.046 0.722 0.00 0.00 H+0 HETATM 88 H UNK 0 5.634 -2.060 2.052 0.00 0.00 H+0 HETATM 89 H UNK 0 7.205 -2.431 1.204 0.00 0.00 H+0 HETATM 90 H UNK 0 5.752 -0.905 4.308 0.00 0.00 H+0 HETATM 91 H UNK 0 7.117 -0.664 6.367 0.00 0.00 H+0 HETATM 92 H UNK 0 10.658 -1.300 6.548 0.00 0.00 H+0 HETATM 93 H UNK 0 10.564 -1.837 4.268 0.00 0.00 H+0 HETATM 94 H UNK 0 9.215 -2.080 2.212 0.00 0.00 H+0 HETATM 95 H UNK 0 3.342 -3.164 -0.164 0.00 0.00 H+0 HETATM 96 H UNK 0 3.281 -1.243 -2.423 0.00 0.00 H+0 HETATM 97 H UNK 0 3.635 -3.626 -4.671 0.00 0.00 H+0 HETATM 98 H UNK 0 1.946 -3.022 -3.445 0.00 0.00 H+0 HETATM 99 H UNK 0 2.359 -4.093 -2.063 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.013 -0.702 -1.443 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.259 -2.345 -3.869 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.661 -2.591 -1.960 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.543 -2.983 -3.745 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.372 -4.907 -2.192 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.768 -4.312 -1.624 0.00 0.00 H+0 HETATM 106 H UNK 0 -1.515 -4.852 -4.541 0.00 0.00 H+0 HETATM 107 H UNK 0 0.083 -4.295 -3.978 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.603 -6.531 -4.993 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.274 -7.134 -3.445 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.270 -8.889 -2.513 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.021 -9.274 -4.081 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.341 0.289 -3.729 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.553 1.559 -1.883 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.402 -0.873 -0.462 0.00 0.00 H+0 HETATM 115 H UNK 0 -4.557 1.159 -0.018 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.362 -2.210 0.567 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.323 -2.696 1.922 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.726 -1.752 2.123 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.897 0.768 1.782 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.098 0.011 3.999 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.426 -2.903 3.918 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.090 -1.597 4.010 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.402 -1.685 5.160 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.468 -1.859 2.127 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.900 0.565 1.975 0.00 0.00 H+0 HETATM 126 H UNK 0 -8.212 0.535 3.777 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.264 -0.269 4.699 0.00 0.00 H+0 HETATM 128 H UNK 0 -12.600 -0.854 4.270 0.00 0.00 H+0 HETATM 129 H UNK 0 -13.409 -1.322 1.981 0.00 0.00 H+0 HETATM 130 H UNK 0 -11.875 -1.196 0.136 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.521 -0.612 0.501 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.601 -3.775 3.331 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.204 -3.063 3.004 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.823 -3.720 4.639 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.719 1.635 -2.170 0.00 0.00 H+0 HETATM 136 H UNK 0 0.124 1.470 -0.055 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.464 0.689 0.446 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.204 2.466 0.589 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.212 5.194 -1.181 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.017 3.483 -3.378 0.00 0.00 H+0 HETATM 141 H UNK 0 0.783 7.158 -5.638 0.00 0.00 H+0 HETATM 142 H UNK 0 2.457 7.364 -5.031 0.00 0.00 H+0 HETATM 143 H UNK 0 1.019 7.966 -4.048 0.00 0.00 H+0 HETATM 144 H UNK 0 2.258 4.121 -2.475 0.00 0.00 H+0 HETATM 145 H UNK 0 1.320 2.844 -1.600 0.00 0.00 H+0 HETATM 146 H UNK 0 0.646 5.401 -0.395 0.00 0.00 H+0 HETATM 147 H UNK 0 1.540 4.061 0.330 0.00 0.00 H+0 HETATM 148 H UNK 0 3.747 7.808 0.716 0.00 0.00 H+0 HETATM 149 H UNK 0 5.108 6.973 -0.049 0.00 0.00 H+0 HETATM 150 H UNK 0 4.939 6.904 1.709 0.00 0.00 H+0 CONECT 1 2 77 78 CONECT 2 1 3 75 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 79 CONECT 6 5 7 8 80 CONECT 7 6 81 82 83 CONECT 8 6 9 10 CONECT 9 8 CONECT 10 8 11 84 CONECT 11 10 12 21 85 CONECT 12 11 13 86 87 CONECT 13 12 14 88 89 CONECT 14 13 15 20 CONECT 15 14 16 90 CONECT 16 15 17 91 CONECT 17 16 18 19 CONECT 18 17 92 CONECT 19 17 20 93 CONECT 20 19 14 94 CONECT 21 11 22 23 CONECT 22 21 CONECT 23 21 24 95 CONECT 24 23 25 28 96 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 97 CONECT 28 24 29 98 99 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 100 CONECT 32 31 33 40 101 CONECT 33 32 34 102 103 CONECT 34 33 35 104 105 CONECT 35 34 36 106 107 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 108 109 CONECT 39 37 110 111 CONECT 40 32 41 42 CONECT 41 40 CONECT 42 40 43 112 CONECT 43 42 44 61 113 CONECT 44 43 45 114 CONECT 45 44 46 115 CONECT 46 45 47 48 CONECT 47 46 116 117 118 CONECT 48 46 49 119 CONECT 49 48 50 51 120 CONECT 50 49 121 122 123 CONECT 51 49 52 59 124 CONECT 52 51 53 125 126 CONECT 53 52 54 58 CONECT 54 53 55 127 CONECT 55 54 56 128 CONECT 56 55 57 129 CONECT 57 56 58 130 CONECT 58 57 53 131 CONECT 59 51 60 CONECT 60 59 132 133 134 CONECT 61 43 62 63 135 CONECT 62 61 136 137 138 CONECT 63 61 64 65 CONECT 64 63 CONECT 65 63 66 139 CONECT 66 65 67 71 140 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 CONECT 70 69 141 142 143 CONECT 71 66 72 144 145 CONECT 72 71 73 146 147 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 2 CONECT 76 75 148 149 150 CONECT 77 1 CONECT 78 1 CONECT 79 5 CONECT 80 6 CONECT 81 7 CONECT 82 7 CONECT 83 7 CONECT 84 10 CONECT 85 11 CONECT 86 12 CONECT 87 12 CONECT 88 13 CONECT 89 13 CONECT 90 15 CONECT 91 16 CONECT 92 18 CONECT 93 19 CONECT 94 20 CONECT 95 23 CONECT 96 24 CONECT 97 27 CONECT 98 28 CONECT 99 28 CONECT 100 31 CONECT 101 32 CONECT 102 33 CONECT 103 33 CONECT 104 34 CONECT 105 34 CONECT 106 35 CONECT 107 35 CONECT 108 38 CONECT 109 38 CONECT 110 39 CONECT 111 39 CONECT 112 42 CONECT 113 43 CONECT 114 44 CONECT 115 45 CONECT 116 47 CONECT 117 47 CONECT 118 47 CONECT 119 48 CONECT 120 49 CONECT 121 50 CONECT 122 50 CONECT 123 50 CONECT 124 51 CONECT 125 52 CONECT 126 52 CONECT 127 54 CONECT 128 55 CONECT 129 56 CONECT 130 57 CONECT 131 58 CONECT 132 60 CONECT 133 60 CONECT 134 60 CONECT 135 61 CONECT 136 62 CONECT 137 62 CONECT 138 62 CONECT 139 65 CONECT 140 66 CONECT 141 70 CONECT 142 70 CONECT 143 70 CONECT 144 71 CONECT 145 71 CONECT 146 72 CONECT 147 72 CONECT 148 76 CONECT 149 76 CONECT 150 76 MASTER 0 0 0 0 0 0 0 0 150 0 304 0 END SMILES for NP0005463 ([D-Asp3,D-MeO-Glu6]MC-HtyR)[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0005463 ([D-Asp3,D-MeO-Glu6]MC-HtyR)InChI=1S/C53H74N10O13/c1-30(27-31(2)43(75-7)28-36-13-10-9-11-14-36)16-22-38-32(3)46(67)61-41(52(74)76-8)24-25-45(66)63(6)34(5)48(69)57-33(4)47(68)60-40(23-19-35-17-20-37(64)21-18-35)50(71)62-42(51(72)73)29-44(65)58-39(49(70)59-38)15-12-26-56-53(54)55/h9-11,13-14,16-18,20-22,27,31-33,38-43,64H,5,12,15,19,23-26,28-29H2,1-4,6-8H3,(H,57,69)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,71)(H,72,73)(H4,54,55,56)/b22-16+,30-27+/t31-,32-,33+,38-,39-,40-,41+,42+,43-/m0/s1 3D Structure for NP0005463 ([D-Asp3,D-MeO-Glu6]MC-HtyR) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H74N10O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1059.2320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1058.54368 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5R,8S,11R,15S,18S,19S,22R)-15-{3-[(diaminomethylidene)amino]propyl}-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)OC)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H74N10O13/c1-30(27-31(2)43(75-7)28-36-13-10-9-11-14-36)16-22-38-32(3)46(67)61-41(52(74)76-8)24-25-45(66)63(6)34(5)48(69)57-33(4)47(68)60-40(23-19-35-17-20-37(64)21-18-35)50(71)62-42(51(72)73)29-44(65)58-39(49(70)59-38)15-12-26-56-53(54)55/h9-11,13-14,16-18,20-22,27,31-33,38-43,64H,5,12,15,19,23-26,28-29H2,1-4,6-8H3,(H,57,69)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,71)(H,72,73)(H4,54,55,56)/b22-16+,30-27+/t31-,32-,33+,38-,39-,40-,41+,42+,43-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QHVWVRZVAONQRC-IXKKHWRDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028673 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146684706 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
