Showing NP-Card for CDA2a (NP0004432)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:53:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004432 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CDA2a | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CDA2a is found in Streptomyces coelicolor and Streptomyces coelicolor A3\(2\). Based on a literature review very few articles have been published on 3-[(3Z,6S,9R,15S,18R,21S,24S,27R,30S,31R)-15,21,24-tris(carboxymethyl)-30-{[(2S)-1,3-dihydroxy-2-{[hydroxy(3-propyloxiran-2-yl)methylidene]amino}propylidene]amino}-5,8,11,14,17,20,23,26,29-nonahydroxy-9-[(S)-(C-hydroxycarbonimidoyl)(phosphonooxy)methyl]-18-(4-hydroxyphenyl)-27-[(1H-indol-3-yl)methyl]-3-[(1H-indol-3-yl)methylidene]-31-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-6-yl]propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004432 (CDA2a)
Mrv1652307012117523D
187193 0 0 0 0 999 V2000
12.6337 0.1987 2.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1471 0.2042 2.3533 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7876 0.4557 0.9041 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2760 0.4572 0.7297 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5592 1.4174 1.4601 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6869 1.5668 0.0290 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3942 1.5371 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0554 2.5017 -1.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5471 0.4082 -0.5700 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2616 0.3627 -1.2642 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3626 -0.7465 -2.3097 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4031 -0.4108 -3.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 0.0817 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4455 -0.1931 0.8735 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8163 0.1236 -0.7166 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7358 -0.1516 0.2141 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5906 -0.8630 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5637 -0.4574 0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5963 -1.8980 -1.3119 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 -3.2174 -1.2076 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9307 -3.4091 -2.5399 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5500 -4.7402 -2.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0724 -5.7949 -3.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 -6.8306 -3.1854 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8733 -6.5031 -2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9475 -7.1903 -1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8003 -6.5620 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6220 -5.2475 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5472 -4.5623 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6707 -5.1854 -1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0675 -4.2257 -1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8543 -4.0540 -2.0333 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0665 -5.2951 -0.2773 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1571 -5.3177 1.1601 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2026 -5.2603 1.8522 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0417 -6.4118 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1990 -6.5761 1.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 -7.3334 0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0670 -4.2849 1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 -3.1574 1.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4250 -4.4377 2.0050 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2890 -5.5201 1.5921 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0624 -6.0154 2.7933 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9717 -7.1278 2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6759 -7.6227 3.3633 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0133 -7.5671 1.1360 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1170 -5.2062 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9162 -5.9472 -0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0891 -4.2221 0.2543 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3142 -4.0219 1.0134 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5068 -4.6162 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5020 -5.1340 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6302 -5.7106 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8048 -5.7914 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9613 -6.3829 -1.1606 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8133 -5.2767 -1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6800 -4.6979 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4758 -2.5970 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9172 -2.2238 2.4889 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1527 -1.5912 0.6949 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9207 -1.1086 -0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1953 -0.6241 -1.2989 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8721 0.4708 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5286 1.6685 -0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9211 0.2559 0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8041 -0.1283 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 -0.4990 -1.3494 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7941 1.1666 -0.2196 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9587 1.5911 1.1518 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7094 1.5290 1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2466 0.3187 2.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0150 2.5381 2.6139 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2817 3.6787 2.1190 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0816 4.7113 1.4059 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0949 5.2498 2.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7808 6.8212 2.6548 P 0 0 1 0 0 5 0 0 0 0 0 0
-4.1464 6.7918 4.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7712 7.5868 1.5335 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2432 7.6582 2.7946 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5046 4.3925 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7987 4.7005 -0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 3.8233 -0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 3.2938 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1139 2.0727 0.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8701 3.9787 1.1518 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 5.1839 0.3151 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3901 6.3639 1.1728 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2955 7.6654 0.4644 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7112 7.8089 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8967 8.0827 -0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 7.6346 -1.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 4.8320 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2201 4.2815 -1.7626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 4.9498 -0.7861 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7801 4.4649 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9819 5.0447 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3646 6.1173 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9384 7.2962 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2600 8.1054 -1.5512 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 7.5426 -2.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0810 7.9418 -4.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6773 7.1267 -5.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 5.9039 -4.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9717 5.4733 -3.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3806 6.3010 -2.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 3.3076 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2532 3.6275 2.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2634 2.0923 0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2571 1.2102 0.8165 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8093 0.8366 2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1463 -0.4973 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8074 -0.1515 3.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0678 1.2213 2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7003 0.9877 3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7362 -0.7770 2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2339 1.4224 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2415 -0.3583 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8049 -0.5339 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3458 2.4739 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8469 -0.3864 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0989 1.3048 -1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4517 -0.8715 -2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6483 -1.6983 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7575 -1.2636 -3.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6148 0.3629 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 -0.6976 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 -1.6910 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8486 -3.2304 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2592 -3.2385 -3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7035 -2.6006 -2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1879 -5.7270 -4.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7503 -7.7515 -3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0749 -8.2274 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6391 -7.1033 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2835 -4.7444 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3215 -3.5411 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1174 -6.2768 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 -6.2910 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 -4.3455 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0532 -5.3708 2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8845 -8.2678 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 -3.6793 2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5995 -6.3683 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4904 -5.2401 3.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2864 -6.5084 3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8417 -8.5170 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9590 -3.4994 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2460 -4.5723 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3835 -5.0840 2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3911 -6.1068 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7674 -5.7833 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9587 -5.3427 -2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9302 -4.3196 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9562 -1.0829 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6437 -2.0175 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9722 -0.3910 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8789 -1.4958 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4253 -0.6367 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6412 1.9520 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4512 2.5758 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7468 0.9304 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0254 2.4197 3.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9286 4.2496 3.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3840 5.6108 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1201 8.1262 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0302 7.0677 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3734 5.3876 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1707 4.2620 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 3.6472 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6136 5.4330 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4777 6.2072 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2567 6.4636 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2209 8.5123 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 7.8928 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7021 8.2389 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0145 5.5600 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8307 4.6600 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1028 7.5369 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7022 9.0543 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5151 8.9166 -4.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7750 7.4107 -6.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8066 5.2396 -5.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5413 4.5127 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 1.4460 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2365 0.4917 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8178 1.7657 2.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4882 0.0862 2.6768 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
3 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
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10 13 1 0 0 0 0
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13 15 1 0 0 0 0
15 16 1 0 0 0 0
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17 18 2 0 0 0 0
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19 20 1 0 0 0 0
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21 22 1 0 0 0 0
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23 24 1 0 0 0 0
24 25 1 0 0 0 0
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28 29 1 0 0 0 0
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20 31 1 0 0 0 0
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31 33 1 0 0 0 0
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73 83 1 0 0 0 0
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88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
86 92 1 0 0 0 0
92 93 2 0 0 0 0
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100101 2 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
95106 1 0 0 0 0
106107 2 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
6 4 1 0 0 0 0
109 16 1 0 0 0 0
30 22 1 0 0 0 0
57 51 1 0 0 0 0
105 97 1 0 0 0 0
30 25 1 0 0 0 0
105100 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
2114 1 0 0 0 0
2115 1 0 0 0 0
3116 1 0 0 0 0
3117 1 0 0 0 0
4118 1 6 0 0 0
6119 1 1 0 0 0
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10121 1 6 0 0 0
11122 1 0 0 0 0
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15125 1 0 0 0 0
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103182 1 0 0 0 0
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109184 1 6 0 0 0
110185 1 0 0 0 0
110186 1 0 0 0 0
110187 1 0 0 0 0
M END
3D MOL for NP0004432 (CDA2a)
RDKit 3D
187193 0 0 0 0 0 0 0 0999 V2000
12.6337 0.1987 2.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1471 0.2042 2.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7876 0.4557 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2760 0.4572 0.7297 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5592 1.4174 1.4601 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6869 1.5668 0.0290 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3942 1.5371 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0554 2.5017 -1.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.2616 0.3627 -1.2642 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0004432 (CDA2a)
Mrv1652307012117523D
187193 0 0 0 0 999 V2000
12.6337 0.1987 2.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1471 0.2042 2.3533 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7876 0.4557 0.9041 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2760 0.4572 0.7297 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5592 1.4174 1.4601 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6869 1.5668 0.0290 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3942 1.5371 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0554 2.5017 -1.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5471 0.4082 -0.5700 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2616 0.3627 -1.2642 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3626 -0.7465 -2.3097 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4031 -0.4108 -3.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.8163 0.1236 -0.7166 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7358 -0.1516 0.2141 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.8041 -0.1283 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 -0.4990 -1.3494 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7941 1.1666 -0.2196 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9587 1.5911 1.1518 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7094 1.5290 1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2466 0.3187 2.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0150 2.5381 2.6139 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2817 3.6787 2.1190 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0816 4.7113 1.4059 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0949 5.2498 2.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7808 6.8212 2.6548 P 0 0 1 0 0 5 0 0 0 0 0 0
-4.1464 6.7918 4.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7712 7.5868 1.5335 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2432 7.6582 2.7946 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5046 4.3925 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7987 4.7005 -0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 3.8233 -0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0488 3.2938 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1139 2.0727 0.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8701 3.9787 1.1518 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 5.1839 0.3151 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3901 6.3639 1.1728 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2955 7.6654 0.4644 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7112 7.8089 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8967 8.0827 -0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3261 7.6346 -1.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 4.8320 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2201 4.2815 -1.7626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7028 4.9498 -0.7861 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7801 4.4649 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9819 5.0447 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3646 6.1173 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9384 7.2962 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2600 8.1054 -1.5512 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 7.5426 -2.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0810 7.9418 -4.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6773 7.1267 -5.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 5.9039 -4.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9717 5.4733 -3.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3806 6.3010 -2.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 3.3076 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2532 3.6275 2.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2634 2.0923 0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2571 1.2102 0.8165 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8093 0.8366 2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1463 -0.4973 1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8074 -0.1515 3.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0678 1.2213 2.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7003 0.9877 3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7362 -0.7770 2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2339 1.4224 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2415 -0.3583 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8049 -0.5339 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3458 2.4739 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8469 -0.3864 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0989 1.3048 -1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4517 -0.8715 -2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6483 -1.6983 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7575 -1.2636 -3.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6148 0.3629 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 -0.6976 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 -1.6910 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8486 -3.2304 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2592 -3.2385 -3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7035 -2.6006 -2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1879 -5.7270 -4.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7503 -7.7515 -3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0749 -8.2274 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6391 -7.1033 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2835 -4.7444 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3215 -3.5411 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1174 -6.2768 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5844 -6.2910 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7560 -4.3455 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0532 -5.3708 2.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8845 -8.2678 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 -3.6793 2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5995 -6.3683 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4904 -5.2401 3.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2864 -6.5084 3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8417 -8.5170 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9590 -3.4994 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2460 -4.5723 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3835 -5.0840 2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3911 -6.1068 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7674 -5.7833 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9587 -5.3427 -2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9302 -4.3196 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9562 -1.0829 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6437 -2.0175 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9722 -0.3910 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8789 -1.4958 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4253 -0.6367 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6412 1.9520 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4512 2.5758 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7468 0.9304 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0254 2.4197 3.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9286 4.2496 3.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3840 5.6108 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1201 8.1262 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0302 7.0677 2.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3734 5.3876 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1707 4.2620 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0447 3.6472 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6136 5.4330 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4777 6.2072 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2567 6.4636 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2209 8.5123 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 7.8928 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7021 8.2389 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0145 5.5600 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8307 4.6600 0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1028 7.5369 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7022 9.0543 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5151 8.9166 -4.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7750 7.4107 -6.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8066 5.2396 -5.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5413 4.5127 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 1.4460 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2365 0.4917 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8178 1.7657 2.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4882 0.0862 2.6768 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
3 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 1 0 0 0 0
10 13 1 0 0 0 0
13 14 2 0 0 0 0
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15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
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19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 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
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
20 31 1 0 0 0 0
31 32 2 0 0 0 0
31 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 0 0 0 0
36 38 1 0 0 0 0
34 39 1 0 0 0 0
39 40 2 0 0 0 0
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41 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
44 46 1 0 0 0 0
42 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 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
54 56 1 0 0 0 0
56 57 2 0 0 0 0
50 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
61 66 1 0 0 0 0
66 67 2 0 0 0 0
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68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
76 75 1 6 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
76 79 1 0 0 0 0
74 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 2 0 0 0 0
73 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
89 91 1 0 0 0 0
86 92 1 0 0 0 0
92 93 2 0 0 0 0
92 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 2 0 0 0 0
96 97 1 0 0 0 0
97 98 2 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
95106 1 0 0 0 0
106107 2 0 0 0 0
106108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
6 4 1 0 0 0 0
109 16 1 0 0 0 0
30 22 1 0 0 0 0
57 51 1 0 0 0 0
105 97 1 0 0 0 0
30 25 1 0 0 0 0
105100 1 0 0 0 0
1111 1 0 0 0 0
1112 1 0 0 0 0
1113 1 0 0 0 0
2114 1 0 0 0 0
2115 1 0 0 0 0
3116 1 0 0 0 0
3117 1 0 0 0 0
4118 1 6 0 0 0
6119 1 1 0 0 0
9120 1 0 0 0 0
10121 1 6 0 0 0
11122 1 0 0 0 0
11123 1 0 0 0 0
12124 1 0 0 0 0
15125 1 0 0 0 0
16126 1 1 0 0 0
19127 1 0 0 0 0
20128 1 1 0 0 0
21129 1 0 0 0 0
21130 1 0 0 0 0
23131 1 0 0 0 0
24132 1 0 0 0 0
26133 1 0 0 0 0
27134 1 0 0 0 0
28135 1 0 0 0 0
29136 1 0 0 0 0
33137 1 0 0 0 0
34138 1 6 0 0 0
35139 1 0 0 0 0
35140 1 0 0 0 0
38141 1 0 0 0 0
41142 1 0 0 0 0
42143 1 6 0 0 0
43144 1 0 0 0 0
43145 1 0 0 0 0
46146 1 0 0 0 0
49147 1 0 0 0 0
50148 1 1 0 0 0
52149 1 0 0 0 0
53150 1 0 0 0 0
55151 1 0 0 0 0
56152 1 0 0 0 0
57153 1 0 0 0 0
60154 1 0 0 0 0
61155 1 6 0 0 0
62156 1 0 0 0 0
62157 1 0 0 0 0
65158 1 0 0 0 0
68159 1 0 0 0 0
69160 1 0 0 0 0
69161 1 0 0 0 0
72162 1 0 0 0 0
73163 1 1 0 0 0
74164 1 6 0 0 0
78165 1 0 0 0 0
79166 1 0 0 0 0
81167 1 0 0 0 0
81168 1 0 0 0 0
85169 1 0 0 0 0
86170 1 6 0 0 0
87171 1 0 0 0 0
87172 1 0 0 0 0
88173 1 0 0 0 0
88174 1 0 0 0 0
91175 1 0 0 0 0
94176 1 0 0 0 0
96177 1 0 0 0 0
98178 1 0 0 0 0
99179 1 0 0 0 0
101180 1 0 0 0 0
102181 1 0 0 0 0
103182 1 0 0 0 0
104183 1 0 0 0 0
109184 1 6 0 0 0
110185 1 0 0 0 0
110186 1 0 0 0 0
110187 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004432
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])O[C@]2([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])[C@]([H])(OC(=O)\C(N([H])C1=O)=C(/[H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)O[H])C([H])([H])C(=O)O[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)O[H])[C@]([H])(O[P](=O)(O[H])O[H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C66H77N14O29P/c1-3-8-44-53(108-44)65(102)77-43(27-81)61(98)79-50-28(2)107-66(103)42(20-31-25-69-36-12-7-5-10-34(31)36)76-57(94)37(17-18-46(84)85)71-64(101)52(54(55(67)92)109-110(104,105)106)78-45(83)26-70-56(93)39(21-47(86)87)75-63(100)51(29-13-15-32(82)16-14-29)80-60(97)41(23-49(90)91)73-59(96)40(22-48(88)89)72-58(95)38(74-62(50)99)19-30-24-68-35-11-6-4-9-33(30)35/h4-7,9-16,20,24-25,28,37-41,43-44,50-54,68-69,81-82H,3,8,17-19,21-23,26-27H2,1-2H3,(H2,67,92)(H,70,93)(H,71,101)(H,72,95)(H,73,96)(H,74,99)(H,75,100)(H,76,94)(H,77,102)(H,78,83)(H,79,98)(H,80,97)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,104,105,106)/b42-20-/t28-,37+,38-,39+,40+,41+,43+,44-,50+,51-,52-,53+,54+/m1/s1
> <INCHI_KEY>
HDBCLPTUKVHJRE-NHTRHERRSA-N
> <FORMULA>
C66H77N14O29P
> <MOLECULAR_WEIGHT>
1561.385
> <EXACT_MASS>
1560.471849513
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
187
> <JCHEM_AVERAGE_POLARIZABILITY>
148.4250958878377
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3Z,6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(S)-carbamoyl(phosphonooxy)methyl]-15,21,24-tris(carboxymethyl)-30-[(2S)-3-hydroxy-2-{[(2S,3R)-3-propyloxiran-2-yl]formamido}propanamido]-18-(4-hydroxyphenyl)-27-[(1H-indol-3-yl)methyl]-3-[(1H-indol-3-yl)methylidene]-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-6-yl]propanoic acid
> <ALOGPS_LOGP>
0.76
> <JCHEM_LOGP>
-6.312439765
> <ALOGPS_LOGS>
-4.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6
> <JCHEM_PKA>
3.2367368116430484
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9977721130096304
> <JCHEM_PKA_STRONGEST_BASIC>
-5.9592166824944615
> <JCHEM_POLAR_SURFACE_AREA>
690.0200000000001
> <JCHEM_REFRACTIVITY>
363.9984000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.70e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3Z,6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(S)-carbamoyl(phosphonooxy)methyl]-15,21,24-tris(carboxymethyl)-30-[(2S)-3-hydroxy-2-{[(2S,3R)-3-propyloxiran-2-yl]formamido}propanamido]-18-(4-hydroxyphenyl)-27-(1H-indol-3-ylmethyl)-3-(1H-indol-3-ylmethylidene)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-6-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004432 (CDA2a)
RDKit 3D
187193 0 0 0 0 0 0 0 0999 V2000
12.6337 0.1987 2.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1471 0.2042 2.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7876 0.4557 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2760 0.4572 0.7297 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5592 1.4174 1.4601 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6869 1.5668 0.0290 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3942 1.5371 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0554 2.5017 -1.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5471 0.4082 -0.5700 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2616 0.3627 -1.2642 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3626 -0.7465 -2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4031 -0.4108 -3.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 0.0817 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4455 -0.1931 0.8735 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8163 0.1236 -0.7166 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7358 -0.1516 0.2141 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5906 -0.8630 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5637 -0.4574 0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5963 -1.8980 -1.3119 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 -3.2174 -1.2076 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9307 -3.4091 -2.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 -4.7402 -2.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0724 -5.7949 -3.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8876 -6.8306 -3.1854 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8733 -6.5031 -2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9475 -7.1903 -1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8003 -6.5620 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6220 -5.2475 -0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5472 -4.5623 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6707 -5.1854 -1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004432 (CDA2a)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 12.634 0.199 2.558 0.00 0.00 C+0 HETATM 2 C UNK 0 11.147 0.204 2.353 0.00 0.00 C+0 HETATM 3 C UNK 0 10.788 0.456 0.904 0.00 0.00 C+0 HETATM 4 C UNK 0 9.276 0.457 0.730 0.00 0.00 C+0 HETATM 5 O UNK 0 8.559 1.417 1.460 0.00 0.00 O+0 HETATM 6 C UNK 0 8.687 1.567 0.029 0.00 0.00 C+0 HETATM 7 C UNK 0 7.394 1.537 -0.692 0.00 0.00 C+0 HETATM 8 O UNK 0 7.055 2.502 -1.397 0.00 0.00 O+0 HETATM 9 N UNK 0 6.547 0.408 -0.570 0.00 0.00 N+0 HETATM 10 C UNK 0 5.262 0.363 -1.264 0.00 0.00 C+0 HETATM 11 C UNK 0 5.363 -0.747 -2.310 0.00 0.00 C+0 HETATM 12 O UNK 0 6.403 -0.411 -3.181 0.00 0.00 O+0 HETATM 13 C UNK 0 4.170 0.082 -0.311 0.00 0.00 C+0 HETATM 14 O UNK 0 4.446 -0.193 0.874 0.00 0.00 O+0 HETATM 15 N UNK 0 2.816 0.124 -0.717 0.00 0.00 N+0 HETATM 16 C UNK 0 1.736 -0.152 0.214 0.00 0.00 C+0 HETATM 17 C UNK 0 0.591 -0.863 -0.365 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.564 -0.457 0.076 0.00 0.00 O+0 HETATM 19 N UNK 0 0.596 -1.898 -1.312 0.00 0.00 N+0 HETATM 20 C UNK 0 1.158 -3.217 -1.208 0.00 0.00 C+0 HETATM 21 C UNK 0 1.931 -3.409 -2.540 0.00 0.00 C+0 HETATM 22 C UNK 0 2.550 -4.740 -2.607 0.00 0.00 C+0 HETATM 23 C UNK 0 2.072 -5.795 -3.376 0.00 0.00 C+0 HETATM 24 N UNK 0 2.888 -6.831 -3.185 0.00 0.00 N+0 HETATM 25 C UNK 0 3.873 -6.503 -2.330 0.00 0.00 C+0 HETATM 26 C UNK 0 4.947 -7.190 -1.812 0.00 0.00 C+0 HETATM 27 C UNK 0 5.800 -6.562 -0.937 0.00 0.00 C+0 HETATM 28 C UNK 0 5.622 -5.247 -0.549 0.00 0.00 C+0 HETATM 29 C UNK 0 4.547 -4.562 -1.068 0.00 0.00 C+0 HETATM 30 C UNK 0 3.671 -5.185 -1.959 0.00 0.00 C+0 HETATM 31 C UNK 0 0.068 -4.226 -1.146 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.854 -4.054 -2.033 0.00 0.00 O+0 HETATM 33 N UNK 0 -0.067 -5.295 -0.277 0.00 0.00 N+0 HETATM 34 C UNK 0 -0.157 -5.318 1.160 0.00 0.00 C+0 HETATM 35 C UNK 0 1.203 -5.260 1.852 0.00 0.00 C+0 HETATM 36 C UNK 0 2.042 -6.412 1.443 0.00 0.00 C+0 HETATM 37 O UNK 0 3.199 -6.576 1.870 0.00 0.00 O+0 HETATM 38 O UNK 0 1.518 -7.333 0.555 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.067 -4.285 1.725 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.509 -3.157 1.965 0.00 0.00 O+0 HETATM 41 N UNK 0 -2.425 -4.438 2.005 0.00 0.00 N+0 HETATM 42 C UNK 0 -3.289 -5.520 1.592 0.00 0.00 C+0 HETATM 43 C UNK 0 -4.062 -6.015 2.793 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.972 -7.128 2.432 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.676 -7.623 3.363 0.00 0.00 O+0 HETATM 46 O UNK 0 -5.013 -7.567 1.136 0.00 0.00 O+0 HETATM 47 C UNK 0 -4.117 -5.206 0.415 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.916 -5.947 -0.622 0.00 0.00 O+0 HETATM 49 N UNK 0 -5.089 -4.222 0.254 0.00 0.00 N+0 HETATM 50 C UNK 0 -6.314 -4.022 1.013 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.507 -4.616 0.353 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.502 -5.134 1.186 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.630 -5.711 0.673 0.00 0.00 C+0 HETATM 54 C UNK 0 -9.805 -5.791 -0.673 0.00 0.00 C+0 HETATM 55 O UNK 0 -10.961 -6.383 -1.161 0.00 0.00 O+0 HETATM 56 C UNK 0 -8.813 -5.277 -1.504 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.680 -4.698 -1.004 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.476 -2.597 1.381 0.00 0.00 C+0 HETATM 59 O UNK 0 -5.917 -2.224 2.489 0.00 0.00 O+0 HETATM 60 N UNK 0 -7.153 -1.591 0.695 0.00 0.00 N+0 HETATM 61 C UNK 0 -6.921 -1.109 -0.646 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.195 -0.624 -1.299 0.00 0.00 C+0 HETATM 63 C UNK 0 -8.872 0.471 -0.622 0.00 0.00 C+0 HETATM 64 O UNK 0 -8.529 1.669 -0.810 0.00 0.00 O+0 HETATM 65 O UNK 0 -9.921 0.256 0.258 0.00 0.00 O+0 HETATM 66 C UNK 0 -5.804 -0.128 -0.736 0.00 0.00 C+0 HETATM 67 O UNK 0 -4.732 -0.499 -1.349 0.00 0.00 O+0 HETATM 68 N UNK 0 -5.794 1.167 -0.220 0.00 0.00 N+0 HETATM 69 C UNK 0 -5.959 1.591 1.152 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.709 1.529 1.952 0.00 0.00 C+0 HETATM 71 O UNK 0 -4.247 0.319 2.007 0.00 0.00 O+0 HETATM 72 N UNK 0 -4.015 2.538 2.614 0.00 0.00 N+0 HETATM 73 C UNK 0 -3.282 3.679 2.119 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.082 4.711 1.406 0.00 0.00 C+0 HETATM 75 O UNK 0 -5.095 5.250 2.202 0.00 0.00 O+0 HETATM 76 P UNK 0 -4.781 6.821 2.655 0.00 0.00 P+0 HETATM 77 O UNK 0 -4.146 6.792 4.027 0.00 0.00 O+0 HETATM 78 O UNK 0 -3.771 7.587 1.534 0.00 0.00 O+0 HETATM 79 O UNK 0 -6.243 7.658 2.795 0.00 0.00 O+0 HETATM 80 C UNK 0 -4.505 4.393 0.033 0.00 0.00 C+0 HETATM 81 N UNK 0 -5.799 4.700 -0.468 0.00 0.00 N+0 HETATM 82 O UNK 0 -3.688 3.823 -0.734 0.00 0.00 O+0 HETATM 83 C UNK 0 -2.049 3.294 1.408 0.00 0.00 C+0 HETATM 84 O UNK 0 -2.114 2.073 0.952 0.00 0.00 O+0 HETATM 85 N UNK 0 -0.870 3.979 1.152 0.00 0.00 N+0 HETATM 86 C UNK 0 -0.682 5.184 0.315 0.00 0.00 C+0 HETATM 87 C UNK 0 -0.390 6.364 1.173 0.00 0.00 C+0 HETATM 88 C UNK 0 -0.296 7.665 0.464 0.00 0.00 C+0 HETATM 89 C UNK 0 0.711 7.809 -0.577 0.00 0.00 C+0 HETATM 90 O UNK 0 1.897 8.083 -0.321 0.00 0.00 O+0 HETATM 91 O UNK 0 0.326 7.635 -1.904 0.00 0.00 O+0 HETATM 92 C UNK 0 0.328 4.832 -0.702 0.00 0.00 C+0 HETATM 93 O UNK 0 -0.220 4.282 -1.763 0.00 0.00 O+0 HETATM 94 N UNK 0 1.703 4.950 -0.786 0.00 0.00 N+0 HETATM 95 C UNK 0 2.780 4.465 -0.040 0.00 0.00 C+0 HETATM 96 C UNK 0 3.982 5.045 -0.202 0.00 0.00 C+0 HETATM 97 C UNK 0 4.365 6.117 -1.058 0.00 0.00 C+0 HETATM 98 C UNK 0 4.938 7.296 -0.541 0.00 0.00 C+0 HETATM 99 N UNK 0 5.260 8.105 -1.551 0.00 0.00 N+0 HETATM 100 C UNK 0 4.939 7.543 -2.716 0.00 0.00 C+0 HETATM 101 C UNK 0 5.081 7.942 -4.017 0.00 0.00 C+0 HETATM 102 C UNK 0 4.677 7.127 -5.040 0.00 0.00 C+0 HETATM 103 C UNK 0 4.130 5.904 -4.735 0.00 0.00 C+0 HETATM 104 C UNK 0 3.972 5.473 -3.444 0.00 0.00 C+0 HETATM 105 C UNK 0 4.381 6.301 -2.411 0.00 0.00 C+0 HETATM 106 C UNK 0 2.734 3.308 0.901 0.00 0.00 C+0 HETATM 107 O UNK 0 3.253 3.628 2.048 0.00 0.00 O+0 HETATM 108 O UNK 0 2.263 2.092 0.702 0.00 0.00 O+0 HETATM 109 C UNK 0 1.257 1.210 0.817 0.00 0.00 C+0 HETATM 110 C UNK 0 0.809 0.837 2.218 0.00 0.00 C+0 HETATM 111 H UNK 0 13.146 -0.497 1.900 0.00 0.00 H+0 HETATM 112 H UNK 0 12.807 -0.152 3.618 0.00 0.00 H+0 HETATM 113 H UNK 0 13.068 1.221 2.498 0.00 0.00 H+0 HETATM 114 H UNK 0 10.700 0.988 3.032 0.00 0.00 H+0 HETATM 115 H UNK 0 10.736 -0.777 2.672 0.00 0.00 H+0 HETATM 116 H UNK 0 11.234 1.422 0.611 0.00 0.00 H+0 HETATM 117 H UNK 0 11.242 -0.358 0.310 0.00 0.00 H+0 HETATM 118 H UNK 0 8.805 -0.534 0.728 0.00 0.00 H+0 HETATM 119 H UNK 0 9.346 2.474 -0.137 0.00 0.00 H+0 HETATM 120 H UNK 0 6.847 -0.386 0.016 0.00 0.00 H+0 HETATM 121 H UNK 0 5.099 1.305 -1.810 0.00 0.00 H+0 HETATM 122 H UNK 0 4.452 -0.872 -2.894 0.00 0.00 H+0 HETATM 123 H UNK 0 5.648 -1.698 -1.807 0.00 0.00 H+0 HETATM 124 H UNK 0 6.758 -1.264 -3.589 0.00 0.00 H+0 HETATM 125 H UNK 0 2.615 0.363 -1.721 0.00 0.00 H+0 HETATM 126 H UNK 0 2.189 -0.698 1.061 0.00 0.00 H+0 HETATM 127 H UNK 0 0.102 -1.691 -2.238 0.00 0.00 H+0 HETATM 128 H UNK 0 1.849 -3.230 -0.374 0.00 0.00 H+0 HETATM 129 H UNK 0 1.259 -3.239 -3.390 0.00 0.00 H+0 HETATM 130 H UNK 0 2.704 -2.601 -2.522 0.00 0.00 H+0 HETATM 131 H UNK 0 1.188 -5.727 -4.003 0.00 0.00 H+0 HETATM 132 H UNK 0 2.750 -7.752 -3.650 0.00 0.00 H+0 HETATM 133 H UNK 0 5.075 -8.227 -2.130 0.00 0.00 H+0 HETATM 134 H UNK 0 6.639 -7.103 -0.531 0.00 0.00 H+0 HETATM 135 H UNK 0 6.284 -4.744 0.137 0.00 0.00 H+0 HETATM 136 H UNK 0 4.322 -3.541 -0.827 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.117 -6.277 -0.738 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.584 -6.291 1.510 0.00 0.00 H+0 HETATM 139 H UNK 0 1.756 -4.346 1.686 0.00 0.00 H+0 HETATM 140 H UNK 0 1.053 -5.371 2.953 0.00 0.00 H+0 HETATM 141 H UNK 0 1.885 -8.268 0.462 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.894 -3.679 2.586 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.599 -6.368 1.350 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.490 -5.240 3.421 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.286 -6.508 3.461 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.842 -8.517 0.892 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.959 -3.499 -0.520 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.246 -4.572 1.993 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.383 -5.084 2.259 0.00 0.00 H+0 HETATM 150 H UNK 0 -10.391 -6.107 1.361 0.00 0.00 H+0 HETATM 151 H UNK 0 -11.767 -5.783 -1.326 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.959 -5.343 -2.578 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.930 -4.320 -1.647 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.956 -1.083 1.198 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.644 -2.018 -1.243 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.972 -0.391 -2.357 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.879 -1.496 -1.318 0.00 0.00 H+0 HETATM 158 H UNK 0 -10.425 -0.637 0.175 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.641 1.952 -0.927 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.451 2.576 1.151 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.747 0.930 1.662 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.025 2.420 3.697 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.929 4.250 3.062 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.384 5.611 1.264 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.120 8.126 2.072 0.00 0.00 H+0 HETATM 166 H UNK 0 -7.030 7.068 2.797 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.373 5.388 0.046 0.00 0.00 H+0 HETATM 168 H UNK 0 -6.171 4.262 -1.320 0.00 0.00 H+0 HETATM 169 H UNK 0 0.045 3.647 1.570 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.614 5.433 -0.227 0.00 0.00 H+0 HETATM 171 H UNK 0 0.478 6.207 1.855 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.257 6.464 1.893 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.221 8.512 1.224 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.325 7.893 0.010 0.00 0.00 H+0 HETATM 175 H UNK 0 0.702 8.239 -2.618 0.00 0.00 H+0 HETATM 176 H UNK 0 2.014 5.560 -1.639 0.00 0.00 H+0 HETATM 177 H UNK 0 4.831 4.660 0.424 0.00 0.00 H+0 HETATM 178 H UNK 0 5.103 7.537 0.496 0.00 0.00 H+0 HETATM 179 H UNK 0 5.702 9.054 -1.479 0.00 0.00 H+0 HETATM 180 H UNK 0 5.515 8.917 -4.206 0.00 0.00 H+0 HETATM 181 H UNK 0 4.775 7.411 -6.088 0.00 0.00 H+0 HETATM 182 H UNK 0 3.807 5.240 -5.539 0.00 0.00 H+0 HETATM 183 H UNK 0 3.541 4.513 -3.170 0.00 0.00 H+0 HETATM 184 H UNK 0 0.378 1.446 0.150 0.00 0.00 H+0 HETATM 185 H UNK 0 -0.237 0.492 2.152 0.00 0.00 H+0 HETATM 186 H UNK 0 0.818 1.766 2.823 0.00 0.00 H+0 HETATM 187 H UNK 0 1.488 0.086 2.677 0.00 0.00 H+0 CONECT 1 2 111 112 113 CONECT 2 1 3 114 115 CONECT 3 2 4 116 117 CONECT 4 3 5 6 118 CONECT 5 4 6 CONECT 6 5 7 4 119 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 120 CONECT 10 9 11 13 121 CONECT 11 10 12 122 123 CONECT 12 11 124 CONECT 13 10 14 15 CONECT 14 13 CONECT 15 13 16 125 CONECT 16 15 17 109 126 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 127 CONECT 20 19 21 31 128 CONECT 21 20 22 129 130 CONECT 22 21 23 30 CONECT 23 22 24 131 CONECT 24 23 25 132 CONECT 25 24 26 30 CONECT 26 25 27 133 CONECT 27 26 28 134 CONECT 28 27 29 135 CONECT 29 28 30 136 CONECT 30 29 22 25 CONECT 31 20 32 33 CONECT 32 31 CONECT 33 31 34 137 CONECT 34 33 35 39 138 CONECT 35 34 36 139 140 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 141 CONECT 39 34 40 41 CONECT 40 39 CONECT 41 39 42 142 CONECT 42 41 43 47 143 CONECT 43 42 44 144 145 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 146 CONECT 47 42 48 49 CONECT 48 47 CONECT 49 47 50 147 CONECT 50 49 51 58 148 CONECT 51 50 52 57 CONECT 52 51 53 149 CONECT 53 52 54 150 CONECT 54 53 55 56 CONECT 55 54 151 CONECT 56 54 57 152 CONECT 57 56 51 153 CONECT 58 50 59 60 CONECT 59 58 CONECT 60 58 61 154 CONECT 61 60 62 66 155 CONECT 62 61 63 156 157 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 158 CONECT 66 61 67 68 CONECT 67 66 CONECT 68 66 69 159 CONECT 69 68 70 160 161 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 162 CONECT 73 72 74 83 163 CONECT 74 73 75 80 164 CONECT 75 74 76 CONECT 76 75 77 78 79 CONECT 77 76 CONECT 78 76 165 CONECT 79 76 166 CONECT 80 74 81 82 CONECT 81 80 167 168 CONECT 82 80 CONECT 83 73 84 85 CONECT 84 83 CONECT 85 83 86 169 CONECT 86 85 87 92 170 CONECT 87 86 88 171 172 CONECT 88 87 89 173 174 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 175 CONECT 92 86 93 94 CONECT 93 92 CONECT 94 92 95 176 CONECT 95 94 96 106 CONECT 96 95 97 177 CONECT 97 96 98 105 CONECT 98 97 99 178 CONECT 99 98 100 179 CONECT 100 99 101 105 CONECT 101 100 102 180 CONECT 102 101 103 181 CONECT 103 102 104 182 CONECT 104 103 105 183 CONECT 105 104 97 100 CONECT 106 95 107 108 CONECT 107 106 CONECT 108 106 109 CONECT 109 108 110 16 184 CONECT 110 109 185 186 187 CONECT 111 1 CONECT 112 1 CONECT 113 1 CONECT 114 2 CONECT 115 2 CONECT 116 3 CONECT 117 3 CONECT 118 4 CONECT 119 6 CONECT 120 9 CONECT 121 10 CONECT 122 11 CONECT 123 11 CONECT 124 12 CONECT 125 15 CONECT 126 16 CONECT 127 19 CONECT 128 20 CONECT 129 21 CONECT 130 21 CONECT 131 23 CONECT 132 24 CONECT 133 26 CONECT 134 27 CONECT 135 28 CONECT 136 29 CONECT 137 33 CONECT 138 34 CONECT 139 35 CONECT 140 35 CONECT 141 38 CONECT 142 41 CONECT 143 42 CONECT 144 43 CONECT 145 43 CONECT 146 46 CONECT 147 49 CONECT 148 50 CONECT 149 52 CONECT 150 53 CONECT 151 55 CONECT 152 56 CONECT 153 57 CONECT 154 60 CONECT 155 61 CONECT 156 62 CONECT 157 62 CONECT 158 65 CONECT 159 68 CONECT 160 69 CONECT 161 69 CONECT 162 72 CONECT 163 73 CONECT 164 74 CONECT 165 78 CONECT 166 79 CONECT 167 81 CONECT 168 81 CONECT 169 85 CONECT 170 86 CONECT 171 87 CONECT 172 87 CONECT 173 88 CONECT 174 88 CONECT 175 91 CONECT 176 94 CONECT 177 96 CONECT 178 98 CONECT 179 99 CONECT 180 101 CONECT 181 102 CONECT 182 103 CONECT 183 104 CONECT 184 109 CONECT 185 110 CONECT 186 110 CONECT 187 110 MASTER 0 0 0 0 0 0 0 0 187 0 386 0 END SMILES for NP0004432 (CDA2a)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])O[C@]2([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])O[H])[C@]([H])(OC(=O)\C(N([H])C1=O)=C(/[H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C(=O)O[H])C([H])([H])C(=O)O[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C(=O)O[H])[C@]([H])(O[P](=O)(O[H])O[H])C(=O)N([H])[H] INCHI for NP0004432 (CDA2a)InChI=1S/C66H77N14O29P/c1-3-8-44-53(108-44)65(102)77-43(27-81)61(98)79-50-28(2)107-66(103)42(20-31-25-69-36-12-7-5-10-34(31)36)76-57(94)37(17-18-46(84)85)71-64(101)52(54(55(67)92)109-110(104,105)106)78-45(83)26-70-56(93)39(21-47(86)87)75-63(100)51(29-13-15-32(82)16-14-29)80-60(97)41(23-49(90)91)73-59(96)40(22-48(88)89)72-58(95)38(74-62(50)99)19-30-24-68-35-11-6-4-9-33(30)35/h4-7,9-16,20,24-25,28,37-41,43-44,50-54,68-69,81-82H,3,8,17-19,21-23,26-27H2,1-2H3,(H2,67,92)(H,70,93)(H,71,101)(H,72,95)(H,73,96)(H,74,99)(H,75,100)(H,76,94)(H,77,102)(H,78,83)(H,79,98)(H,80,97)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,104,105,106)/b42-20-/t28-,37+,38-,39+,40+,41+,43+,44-,50+,51-,52-,53+,54+/m1/s1 3D Structure for NP0004432 (CDA2a) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C66H77N14O29P | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1561.3850 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1560.47185 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3Z,6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(S)-carbamoyl(phosphonooxy)methyl]-15,21,24-tris(carboxymethyl)-30-[(2S)-3-hydroxy-2-{[(2S,3R)-3-propyloxiran-2-yl]formamido}propanamido]-18-(4-hydroxyphenyl)-27-[(1H-indol-3-yl)methyl]-3-[(1H-indol-3-yl)methylidene]-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-6-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3Z,6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(S)-carbamoyl(phosphonooxy)methyl]-15,21,24-tris(carboxymethyl)-30-[(2S)-3-hydroxy-2-{[(2S,3R)-3-propyloxiran-2-yl]formamido}propanamido]-18-(4-hydroxyphenyl)-27-(1H-indol-3-ylmethyl)-3-(1H-indol-3-ylmethylidene)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-6-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@H]1[C@@H](C)OC(=O)\C(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC1=O)C1=CC=C(O)C=C1)[C@H](OP(O)(O)=O)C(N)=O)=C\C1=CNC2=CC=CC=C12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H77N14O29P/c1-3-8-44-53(108-44)65(102)77-43(27-81)61(98)79-50-28(2)107-66(103)42(20-31-25-69-36-12-7-5-10-34(31)36)76-57(94)37(17-18-46(84)85)71-64(101)52(54(55(67)92)109-110(104,105)106)78-45(83)26-70-56(93)39(21-47(86)87)75-63(100)51(29-13-15-32(82)16-14-29)80-60(97)41(23-49(90)91)73-59(96)40(22-48(88)89)72-58(95)38(74-62(50)99)19-30-24-68-35-11-6-4-9-33(30)35/h4-7,9-16,20,24-25,28,37-41,43-44,50-54,68-69,81-82H,3,8,17-19,21-23,26-27H2,1-2H3,(H2,67,92)(H,70,93)(H,71,101)(H,72,95)(H,73,96)(H,74,99)(H,75,100)(H,76,94)(H,77,102)(H,78,83)(H,79,98)(H,80,97)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,104,105,106)/b42-20-/t28-,37+,38-,39+,40+,41+,43+,44?,50+,51-,52-,53?,54+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HDBCLPTUKVHJRE-NHTRHERRSA-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 | NPA020316 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443603 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102077143 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
