Showing NP-Card for CDA3a (NP0004433)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:53:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004433 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CDA3a | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CDA3a 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)-hydroxy(C-hydroxycarbonimidoyl)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 NP0004433 (CDA3a)
Mrv1652307012117523D
182188 0 0 0 0 999 V2000
12.6886 -1.9564 2.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3050 -2.4086 2.1458 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2795 -1.2847 2.2141 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5529 -0.2020 1.2425 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7111 0.9017 1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5913 0.0805 0.1298 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3402 -0.7340 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1450 -1.3797 -1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3925 -0.7607 1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1626 -1.5076 1.0437 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9508 -2.2325 2.3115 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9881 -3.1638 2.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0192 -0.6978 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2182 0.0726 -0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 -0.7313 1.1332 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6286 0.0455 0.6393 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6160 0.0309 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1044 1.0389 -1.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 -0.9833 -1.6698 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 -2.3629 -1.2387 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8981 -3.1810 -1.5796 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8179 -4.6089 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1882 -5.1871 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9381 -6.5019 -0.0917 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4139 -6.8090 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9969 -8.0039 -1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4946 -8.1053 -3.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 -6.9261 -3.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8364 -5.7235 -3.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3424 -5.6434 -2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 -2.6210 -1.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2206 -2.0254 -2.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7306 -3.3055 -1.3615 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2262 -4.6527 -1.4739 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6037 -5.2375 -0.1230 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0950 -6.6505 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5140 -7.3167 0.6618 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 -7.2432 -1.5743 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3832 -4.7198 -2.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9932 -4.4877 -3.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7133 -4.9788 -2.2442 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7464 -4.3123 -1.4818 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2379 -5.1986 -0.3981 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8263 -6.4705 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9995 -6.8178 -2.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2163 -7.3472 0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3967 -2.9315 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8013 -2.3246 -2.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6024 -2.2398 0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8005 -1.7517 0.7068 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1581 -2.4665 1.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2188 -2.7155 2.9499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5454 -3.3748 4.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8306 -3.7979 4.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1170 -4.4431 5.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7826 -3.5470 3.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4550 -2.8956 2.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9622 -1.5843 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5251 -2.5946 -0.7336 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5841 -0.3482 -0.4828 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8975 0.8688 -0.8509 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6719 0.7462 -2.3686 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9699 1.9236 -2.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7097 1.9334 -2.8273 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5990 2.9878 -3.5273 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8077 2.0168 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0421 1.7170 -0.8764 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5316 3.3097 -0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9300 3.7905 0.9983 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1124 2.8061 1.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6775 1.7364 2.0630 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7543 2.9658 2.1013 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8136 3.8421 1.3444 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6569 3.2732 -0.0374 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0780 2.0335 -0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0842 4.2358 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6237 5.5518 -1.0349 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1159 3.9810 -1.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 3.9681 2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 3.7463 3.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2709 4.2647 1.8009 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6192 5.4247 1.2583 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9366 6.7228 1.9841 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4009 7.0699 1.9778 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5839 8.3729 2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7332 8.8360 2.8649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 9.0573 3.2232 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8847 5.2654 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4052 5.3756 2.4477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7280 5.0118 0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5608 3.9997 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 4.2383 -2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4537 5.4825 -2.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7232 6.2906 -3.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 7.3632 -3.7445 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6309 7.2546 -3.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7299 8.1107 -3.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8470 7.7758 -2.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8518 6.6211 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7573 5.7702 -1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6456 6.1103 -2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0331 2.6521 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2790 2.1745 -1.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2975 1.9686 0.6923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 1.4191 1.1776 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6808 2.2878 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0644 -1.1116 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3864 -2.8245 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7556 -1.6750 3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2723 -2.8396 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9814 -3.1707 2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2421 -0.9325 3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2973 -1.7865 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6429 0.0070 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1207 0.2380 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5835 -0.1932 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3379 -2.2992 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9941 -1.5184 3.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0159 -2.8071 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9510 -3.8980 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6041 -1.3745 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6775 -0.5268 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9566 -0.8604 -2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7408 -2.2366 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2715 -2.9938 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8081 -2.8176 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 -4.6684 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 -7.2162 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0756 -8.8988 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 -9.0646 -3.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0437 -6.9776 -4.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7917 -4.7966 -3.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4822 -2.6847 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4199 -5.3260 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6355 -5.3745 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 -4.6211 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6922 -8.1037 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1164 -5.8369 -2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6612 -4.1586 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0838 -4.6719 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4636 -5.2921 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6575 -8.1904 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7014 -2.0260 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5465 -0.7072 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1982 -2.4042 2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7395 -3.5302 4.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0480 -4.7484 5.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7890 -3.8971 3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1934 -2.7043 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6537 -0.2850 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8944 0.9684 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0911 -0.1764 -2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6609 0.6580 -2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5993 3.1725 -3.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8240 4.0790 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3152 4.7088 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7141 4.2510 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 2.4944 2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3671 4.8006 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7471 3.1854 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 2.0585 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5897 5.7847 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0680 6.3435 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5507 3.4674 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9617 5.5766 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4575 6.7929 2.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4534 7.5188 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0179 6.3285 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7392 7.2641 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 8.6339 3.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6008 5.6182 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7645 3.4601 -2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7044 6.0936 -3.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 8.1051 -4.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6591 8.9881 -3.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6892 8.4481 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7375 6.3867 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7247 4.8584 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 1.2934 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4692 3.2481 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5413 1.8444 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9940 2.5225 0.0227 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
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
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
39 41 1 0 0 0 0
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
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60 61 1 0 0 0 0
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63 64 2 0 0 0 0
63 65 1 0 0 0 0
61 66 1 0 0 0 0
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66 68 1 0 0 0 0
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70 71 2 0 0 0 0
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72 73 1 0 0 0 0
73 74 1 0 0 0 0
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76 77 1 0 0 0 0
76 78 2 0 0 0 0
73 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
82 88 1 0 0 0 0
88 89 2 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
91102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
6 4 1 0 0 0 0
105 16 1 0 0 0 0
30 22 1 0 0 0 0
57 51 1 0 0 0 0
101 93 1 0 0 0 0
30 25 1 0 0 0 0
101 96 1 0 0 0 0
1107 1 0 0 0 0
1108 1 0 0 0 0
1109 1 0 0 0 0
2110 1 0 0 0 0
2111 1 0 0 0 0
3112 1 0 0 0 0
3113 1 0 0 0 0
4114 1 6 0 0 0
6115 1 6 0 0 0
9116 1 0 0 0 0
10117 1 6 0 0 0
11118 1 0 0 0 0
11119 1 0 0 0 0
12120 1 0 0 0 0
15121 1 0 0 0 0
16122 1 1 0 0 0
19123 1 0 0 0 0
20124 1 1 0 0 0
21125 1 0 0 0 0
21126 1 0 0 0 0
23127 1 0 0 0 0
24128 1 0 0 0 0
26129 1 0 0 0 0
27130 1 0 0 0 0
28131 1 0 0 0 0
29132 1 0 0 0 0
33133 1 0 0 0 0
34134 1 6 0 0 0
35135 1 0 0 0 0
35136 1 0 0 0 0
38137 1 0 0 0 0
41138 1 0 0 0 0
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50144 1 1 0 0 0
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60150 1 0 0 0 0
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65154 1 0 0 0 0
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77163 1 0 0 0 0
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92172 1 0 0 0 0
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99177 1 0 0 0 0
100178 1 0 0 0 0
105179 1 1 0 0 0
106180 1 0 0 0 0
106181 1 0 0 0 0
106182 1 0 0 0 0
M END
3D MOL for NP0004433 (CDA3a)
RDKit 3D
182188 0 0 0 0 0 0 0 0999 V2000
12.6886 -1.9564 2.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3050 -2.4086 2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2795 -1.2847 2.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5529 -0.2020 1.2425 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7111 0.9017 1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5913 0.0805 0.1298 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3402 -0.7340 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1450 -1.3797 -1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3925 -0.7607 1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1626 -1.5076 1.0437 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9508 -2.2325 2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9881 -3.1638 2.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0192 -0.6978 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2182 0.0726 -0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6286 0.0455 0.6393 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0004433 (CDA3a)
Mrv1652307012117523D
182188 0 0 0 0 999 V2000
12.6886 -1.9564 2.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3050 -2.4086 2.1458 C 0 0 1 0 0 0 0 0 0 0 0 0
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10.5529 -0.2020 1.2425 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7111 0.9017 1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5913 0.0805 0.1298 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3402 -0.7340 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1450 -1.3797 -1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3925 -0.7607 1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1626 -1.5076 1.0437 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9508 -2.2325 2.3115 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9881 -3.1638 2.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.7289 -0.7313 1.1332 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6286 0.0455 0.6393 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.1159 3.9810 -1.7184 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 3.9681 2.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 3.7463 3.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2709 4.2647 1.8009 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6192 5.4247 1.2583 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9366 6.7228 1.9841 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4009 7.0699 1.9778 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5839 8.3729 2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7332 8.8360 2.8649 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 9.0573 3.2232 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8847 5.2654 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4052 5.3756 2.4477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7280 5.0118 0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5608 3.9997 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 4.2383 -2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4537 5.4825 -2.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7232 6.2906 -3.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4440 7.3632 -3.7445 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6309 7.2546 -3.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7299 8.1107 -3.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8470 7.7758 -2.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8518 6.6211 -1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7573 5.7702 -1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6456 6.1103 -2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0331 2.6521 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2790 2.1745 -1.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2975 1.9686 0.6923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4785 1.4191 1.1776 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6808 2.2878 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0644 -1.1116 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3864 -2.8245 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7556 -1.6750 3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2723 -2.8396 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9814 -3.1707 2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2421 -0.9325 3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2973 -1.7865 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6429 0.0070 1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1207 0.2380 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5835 -0.1932 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3379 -2.2992 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9941 -1.5184 3.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0159 -2.8071 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9510 -3.8980 1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6041 -1.3745 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6775 -0.5268 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9566 -0.8604 -2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7408 -2.2366 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2715 -2.9938 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8081 -2.8176 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6153 -4.6684 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 -7.2162 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0756 -8.8988 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 -9.0646 -3.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0437 -6.9776 -4.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7917 -4.7966 -3.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4822 -2.6847 -0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4199 -5.3260 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6355 -5.3745 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 -4.6211 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6922 -8.1037 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1164 -5.8369 -2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6612 -4.1586 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0838 -4.6719 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4636 -5.2921 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6575 -8.1904 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7014 -2.0260 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5465 -0.7072 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1982 -2.4042 2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7395 -3.5302 4.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0480 -4.7484 5.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7890 -3.8971 3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1934 -2.7043 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6537 -0.2850 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8944 0.9684 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0911 -0.1764 -2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6609 0.6580 -2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5993 3.1725 -3.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8240 4.0790 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3152 4.7088 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7141 4.2510 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3162 2.4944 2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3671 4.8006 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7471 3.1854 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 2.0585 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5897 5.7847 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0680 6.3435 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5507 3.4674 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9617 5.5766 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4575 6.7929 2.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4534 7.5188 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0179 6.3285 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7392 7.2641 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9674 8.6339 3.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6008 5.6182 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7645 3.4601 -2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7044 6.0936 -3.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 8.1051 -4.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6591 8.9881 -3.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6892 8.4481 -2.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7375 6.3867 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7247 4.8584 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 1.2934 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4692 3.2481 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5413 1.8444 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9940 2.5225 0.0227 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
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42 43 1 0 0 0 0
43 44 1 0 0 0 0
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42 47 1 0 0 0 0
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58 59 2 0 0 0 0
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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
74 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 2 0 0 0 0
73 79 1 0 0 0 0
79 80 2 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
82 88 1 0 0 0 0
88 89 2 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 2 0 0 0 0
92 93 1 0 0 0 0
93 94 2 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 2 0 0 0 0
97 98 1 0 0 0 0
98 99 2 0 0 0 0
99100 1 0 0 0 0
100101 2 0 0 0 0
91102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
6 4 1 0 0 0 0
105 16 1 0 0 0 0
30 22 1 0 0 0 0
57 51 1 0 0 0 0
101 93 1 0 0 0 0
30 25 1 0 0 0 0
101 96 1 0 0 0 0
1107 1 0 0 0 0
1108 1 0 0 0 0
1109 1 0 0 0 0
2110 1 0 0 0 0
2111 1 0 0 0 0
3112 1 0 0 0 0
3113 1 0 0 0 0
4114 1 6 0 0 0
6115 1 6 0 0 0
9116 1 0 0 0 0
10117 1 6 0 0 0
11118 1 0 0 0 0
11119 1 0 0 0 0
12120 1 0 0 0 0
15121 1 0 0 0 0
16122 1 1 0 0 0
19123 1 0 0 0 0
20124 1 1 0 0 0
21125 1 0 0 0 0
21126 1 0 0 0 0
23127 1 0 0 0 0
24128 1 0 0 0 0
26129 1 0 0 0 0
27130 1 0 0 0 0
28131 1 0 0 0 0
29132 1 0 0 0 0
33133 1 0 0 0 0
34134 1 6 0 0 0
35135 1 0 0 0 0
35136 1 0 0 0 0
38137 1 0 0 0 0
41138 1 0 0 0 0
42139 1 6 0 0 0
43140 1 0 0 0 0
43141 1 0 0 0 0
46142 1 0 0 0 0
49143 1 0 0 0 0
50144 1 1 0 0 0
52145 1 0 0 0 0
53146 1 0 0 0 0
55147 1 0 0 0 0
56148 1 0 0 0 0
57149 1 0 0 0 0
60150 1 0 0 0 0
61151 1 1 0 0 0
62152 1 0 0 0 0
62153 1 0 0 0 0
65154 1 0 0 0 0
68155 1 0 0 0 0
69156 1 0 0 0 0
69157 1 0 0 0 0
72158 1 0 0 0 0
73159 1 6 0 0 0
74160 1 6 0 0 0
75161 1 0 0 0 0
77162 1 0 0 0 0
77163 1 0 0 0 0
81164 1 0 0 0 0
82165 1 6 0 0 0
83166 1 0 0 0 0
83167 1 0 0 0 0
84168 1 0 0 0 0
84169 1 0 0 0 0
87170 1 0 0 0 0
90171 1 0 0 0 0
92172 1 0 0 0 0
94173 1 0 0 0 0
95174 1 0 0 0 0
97175 1 0 0 0 0
98176 1 0 0 0 0
99177 1 0 0 0 0
100178 1 0 0 0 0
105179 1 1 0 0 0
106180 1 0 0 0 0
106181 1 0 0 0 0
106182 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004433
> <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[H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C66H76N14O26/c1-3-8-44-54(106-44)65(103)77-43(27-81)61(99)79-50-28(2)105-66(104)42(20-31-25-69-36-12-7-5-10-34(31)36)76-57(95)37(17-18-46(84)85)71-64(102)52(53(92)55(67)93)78-45(83)26-70-56(94)39(21-47(86)87)75-63(101)51(29-13-15-32(82)16-14-29)80-60(98)41(23-49(90)91)73-59(97)40(22-48(88)89)72-58(96)38(74-62(50)100)19-30-24-68-35-11-6-4-9-33(30)35/h4-7,9-16,20,24-25,28,37-41,43-44,50-54,68-69,81-82,92H,3,8,17-19,21-23,26-27H2,1-2H3,(H2,67,93)(H,70,94)(H,71,102)(H,72,96)(H,73,97)(H,74,100)(H,75,101)(H,76,95)(H,77,103)(H,78,83)(H,79,99)(H,80,98)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/b42-20-/t28-,37+,38-,39+,40+,41+,43+,44+,50+,51-,52-,53+,54+/m1/s1
> <INCHI_KEY>
SLGCKWXDQZMUCF-SSNLTMHJSA-N
> <FORMULA>
C66H76N14O26
> <MOLECULAR_WEIGHT>
1481.406
> <EXACT_MASS>
1480.505518623
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
142.92932961173366
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3Z,6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(S)-carbamoyl(hydroxy)methyl]-15,21,24-tris(carboxymethyl)-30-[(2S)-3-hydroxy-2-{[(2S,3S)-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>
0.71
> <JCHEM_LOGP>
-6.188873733666666
> <ALOGPS_LOGS>
-4.53
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
3.650105793896764
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2149274907889582
> <JCHEM_PKA_STRONGEST_BASIC>
-5.9592166824944615
> <JCHEM_POLAR_SURFACE_AREA>
643.49
> <JCHEM_REFRACTIVITY>
353.1255000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.34e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3Z,6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(S)-carbamoyl(hydroxy)methyl]-15,21,24-tris(carboxymethyl)-30-[(2S)-3-hydroxy-2-{[(2S,3S)-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 NP0004433 (CDA3a)
RDKit 3D
182188 0 0 0 0 0 0 0 0999 V2000
12.6886 -1.9564 2.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3050 -2.4086 2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2795 -1.2847 2.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5529 -0.2020 1.2425 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7111 0.9017 1.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5913 0.0805 0.1298 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3402 -0.7340 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1450 -1.3797 -1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3925 -0.7607 1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1626 -1.5076 1.0437 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9508 -2.2325 2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9881 -3.1638 2.5579 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0192 -0.6978 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2182 0.0726 -0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 -0.7313 1.1332 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6286 0.0455 0.6393 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6160 0.0309 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1044 1.0389 -1.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 -0.9833 -1.6698 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 -2.3629 -1.2387 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8981 -3.1810 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8179 -4.6089 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1882 -5.1871 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9381 -6.5019 -0.0917 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4139 -6.8090 -1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9969 -8.0039 -1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4946 -8.1053 -3.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 -6.9261 -3.8513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8364 -5.7235 -3.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3424 -5.6434 -2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 -2.6210 -1.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2206 -2.0254 -2.9480 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7306 -3.3055 -1.3615 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2262 -4.6527 -1.4739 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6037 -5.2375 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0950 -6.6505 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5140 -7.3167 0.6618 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 -7.2432 -1.5743 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3832 -4.7198 -2.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9932 -4.4877 -3.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7133 -4.9788 -2.2442 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7464 -4.3123 -1.4818 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2379 -5.1986 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8263 -6.4705 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9995 -6.8178 -2.0065 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2163 -7.3472 0.1845 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3967 -2.9315 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8013 -2.3246 -2.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6024 -2.2398 0.0906 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004433 (CDA3a)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 12.689 -1.956 2.461 0.00 0.00 C+0 HETATM 2 C UNK 0 11.305 -2.409 2.146 0.00 0.00 C+0 HETATM 3 C UNK 0 10.280 -1.285 2.214 0.00 0.00 C+0 HETATM 4 C UNK 0 10.553 -0.202 1.242 0.00 0.00 C+0 HETATM 5 O UNK 0 9.711 0.902 1.216 0.00 0.00 O+0 HETATM 6 C UNK 0 9.591 0.081 0.130 0.00 0.00 C+0 HETATM 7 C UNK 0 8.340 -0.734 0.001 0.00 0.00 C+0 HETATM 8 O UNK 0 8.145 -1.380 -1.050 0.00 0.00 O+0 HETATM 9 N UNK 0 7.393 -0.761 1.052 0.00 0.00 N+0 HETATM 10 C UNK 0 6.163 -1.508 1.044 0.00 0.00 C+0 HETATM 11 C UNK 0 5.951 -2.232 2.312 0.00 0.00 C+0 HETATM 12 O UNK 0 6.988 -3.164 2.558 0.00 0.00 O+0 HETATM 13 C UNK 0 5.019 -0.698 0.562 0.00 0.00 C+0 HETATM 14 O UNK 0 5.218 0.073 -0.422 0.00 0.00 O+0 HETATM 15 N UNK 0 3.729 -0.731 1.133 0.00 0.00 N+0 HETATM 16 C UNK 0 2.629 0.046 0.639 0.00 0.00 C+0 HETATM 17 C UNK 0 2.616 0.031 -0.875 0.00 0.00 C+0 HETATM 18 O UNK 0 3.104 1.039 -1.510 0.00 0.00 O+0 HETATM 19 N UNK 0 2.115 -0.983 -1.670 0.00 0.00 N+0 HETATM 20 C UNK 0 1.721 -2.363 -1.239 0.00 0.00 C+0 HETATM 21 C UNK 0 2.898 -3.181 -1.580 0.00 0.00 C+0 HETATM 22 C UNK 0 2.818 -4.609 -1.275 0.00 0.00 C+0 HETATM 23 C UNK 0 3.188 -5.187 -0.054 0.00 0.00 C+0 HETATM 24 N UNK 0 2.938 -6.502 -0.092 0.00 0.00 N+0 HETATM 25 C UNK 0 2.414 -6.809 -1.304 0.00 0.00 C+0 HETATM 26 C UNK 0 1.997 -8.004 -1.855 0.00 0.00 C+0 HETATM 27 C UNK 0 1.495 -8.105 -3.138 0.00 0.00 C+0 HETATM 28 C UNK 0 1.431 -6.926 -3.851 0.00 0.00 C+0 HETATM 29 C UNK 0 1.836 -5.723 -3.330 0.00 0.00 C+0 HETATM 30 C UNK 0 2.342 -5.643 -2.028 0.00 0.00 C+0 HETATM 31 C UNK 0 0.394 -2.621 -1.762 0.00 0.00 C+0 HETATM 32 O UNK 0 0.221 -2.025 -2.948 0.00 0.00 O+0 HETATM 33 N UNK 0 -0.731 -3.305 -1.361 0.00 0.00 N+0 HETATM 34 C UNK 0 -1.226 -4.653 -1.474 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.604 -5.237 -0.123 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.095 -6.651 -0.316 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.514 -7.317 0.662 0.00 0.00 O+0 HETATM 38 O UNK 0 -2.098 -7.243 -1.574 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.383 -4.720 -2.441 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.993 -4.488 -3.650 0.00 0.00 O+0 HETATM 41 N UNK 0 -3.713 -4.979 -2.244 0.00 0.00 N+0 HETATM 42 C UNK 0 -4.746 -4.312 -1.482 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.238 -5.199 -0.398 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.826 -6.471 -0.822 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.000 -6.818 -2.006 0.00 0.00 O+0 HETATM 46 O UNK 0 -6.216 -7.347 0.185 0.00 0.00 O+0 HETATM 47 C UNK 0 -4.397 -2.932 -1.099 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.801 -2.325 -2.077 0.00 0.00 O+0 HETATM 49 N UNK 0 -4.602 -2.240 0.091 0.00 0.00 N+0 HETATM 50 C UNK 0 -5.801 -1.752 0.707 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.158 -2.466 1.980 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.219 -2.716 2.950 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.545 -3.375 4.141 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.831 -3.798 4.377 0.00 0.00 C+0 HETATM 55 O UNK 0 -7.117 -4.443 5.555 0.00 0.00 O+0 HETATM 56 C UNK 0 -7.783 -3.547 3.396 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.455 -2.896 2.224 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.962 -1.584 -0.168 0.00 0.00 C+0 HETATM 59 O UNK 0 -7.525 -2.595 -0.734 0.00 0.00 O+0 HETATM 60 N UNK 0 -7.584 -0.348 -0.483 0.00 0.00 N+0 HETATM 61 C UNK 0 -6.898 0.869 -0.851 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.672 0.746 -2.369 0.00 0.00 C+0 HETATM 63 C UNK 0 -5.970 1.924 -2.923 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.710 1.933 -2.827 0.00 0.00 O+0 HETATM 65 O UNK 0 -6.599 2.988 -3.527 0.00 0.00 O+0 HETATM 66 C UNK 0 -7.808 2.017 -0.631 0.00 0.00 C+0 HETATM 67 O UNK 0 -9.042 1.717 -0.876 0.00 0.00 O+0 HETATM 68 N UNK 0 -7.532 3.310 -0.221 0.00 0.00 N+0 HETATM 69 C UNK 0 -6.930 3.791 0.998 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.112 2.806 1.736 0.00 0.00 C+0 HETATM 71 O UNK 0 -6.678 1.736 2.063 0.00 0.00 O+0 HETATM 72 N UNK 0 -4.754 2.966 2.101 0.00 0.00 N+0 HETATM 73 C UNK 0 -3.814 3.842 1.344 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.657 3.273 -0.037 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.078 2.034 -0.052 0.00 0.00 O+0 HETATM 76 C UNK 0 -3.084 4.236 -0.960 0.00 0.00 C+0 HETATM 77 N UNK 0 -3.624 5.552 -1.035 0.00 0.00 N+0 HETATM 78 O UNK 0 -2.116 3.981 -1.718 0.00 0.00 O+0 HETATM 79 C UNK 0 -2.571 3.968 2.133 0.00 0.00 C+0 HETATM 80 O UNK 0 -2.761 3.746 3.415 0.00 0.00 O+0 HETATM 81 N UNK 0 -1.271 4.265 1.801 0.00 0.00 N+0 HETATM 82 C UNK 0 -0.619 5.425 1.258 0.00 0.00 C+0 HETATM 83 C UNK 0 -0.937 6.723 1.984 0.00 0.00 C+0 HETATM 84 C UNK 0 -2.401 7.070 1.978 0.00 0.00 C+0 HETATM 85 C UNK 0 -2.584 8.373 2.715 0.00 0.00 C+0 HETATM 86 O UNK 0 -3.733 8.836 2.865 0.00 0.00 O+0 HETATM 87 O UNK 0 -1.507 9.057 3.223 0.00 0.00 O+0 HETATM 88 C UNK 0 0.885 5.265 1.305 0.00 0.00 C+0 HETATM 89 O UNK 0 1.405 5.376 2.448 0.00 0.00 O+0 HETATM 90 N UNK 0 1.728 5.012 0.209 0.00 0.00 N+0 HETATM 91 C UNK 0 1.561 4.000 -0.782 0.00 0.00 C+0 HETATM 92 C UNK 0 1.897 4.238 -2.025 0.00 0.00 C+0 HETATM 93 C UNK 0 2.454 5.482 -2.504 0.00 0.00 C+0 HETATM 94 C UNK 0 1.723 6.291 -3.390 0.00 0.00 C+0 HETATM 95 N UNK 0 2.444 7.363 -3.744 0.00 0.00 N+0 HETATM 96 C UNK 0 3.631 7.255 -3.098 0.00 0.00 C+0 HETATM 97 C UNK 0 4.730 8.111 -3.152 0.00 0.00 C+0 HETATM 98 C UNK 0 5.847 7.776 -2.413 0.00 0.00 C+0 HETATM 99 C UNK 0 5.852 6.621 -1.654 0.00 0.00 C+0 HETATM 100 C UNK 0 4.757 5.770 -1.601 0.00 0.00 C+0 HETATM 101 C UNK 0 3.646 6.110 -2.337 0.00 0.00 C+0 HETATM 102 C UNK 0 1.033 2.652 -0.451 0.00 0.00 C+0 HETATM 103 O UNK 0 0.279 2.175 -1.372 0.00 0.00 O+0 HETATM 104 O UNK 0 1.298 1.969 0.692 0.00 0.00 O+0 HETATM 105 C UNK 0 2.478 1.419 1.178 0.00 0.00 C+0 HETATM 106 C UNK 0 3.681 2.288 1.062 0.00 0.00 C+0 HETATM 107 H UNK 0 13.064 -1.112 1.876 0.00 0.00 H+0 HETATM 108 H UNK 0 13.386 -2.825 2.320 0.00 0.00 H+0 HETATM 109 H UNK 0 12.756 -1.675 3.552 0.00 0.00 H+0 HETATM 110 H UNK 0 11.272 -2.840 1.127 0.00 0.00 H+0 HETATM 111 H UNK 0 10.981 -3.171 2.880 0.00 0.00 H+0 HETATM 112 H UNK 0 10.242 -0.933 3.255 0.00 0.00 H+0 HETATM 113 H UNK 0 9.297 -1.787 1.948 0.00 0.00 H+0 HETATM 114 H UNK 0 11.643 0.007 1.059 0.00 0.00 H+0 HETATM 115 H UNK 0 10.121 0.238 -0.824 0.00 0.00 H+0 HETATM 116 H UNK 0 7.583 -0.193 1.906 0.00 0.00 H+0 HETATM 117 H UNK 0 6.338 -2.299 0.227 0.00 0.00 H+0 HETATM 118 H UNK 0 5.994 -1.518 3.188 0.00 0.00 H+0 HETATM 119 H UNK 0 5.016 -2.807 2.373 0.00 0.00 H+0 HETATM 120 H UNK 0 6.951 -3.898 1.907 0.00 0.00 H+0 HETATM 121 H UNK 0 3.604 -1.375 1.969 0.00 0.00 H+0 HETATM 122 H UNK 0 1.678 -0.527 0.890 0.00 0.00 H+0 HETATM 123 H UNK 0 1.957 -0.860 -2.721 0.00 0.00 H+0 HETATM 124 H UNK 0 1.741 -2.237 -0.108 0.00 0.00 H+0 HETATM 125 H UNK 0 3.272 -2.994 -2.627 0.00 0.00 H+0 HETATM 126 H UNK 0 3.808 -2.818 -0.979 0.00 0.00 H+0 HETATM 127 H UNK 0 3.615 -4.668 0.785 0.00 0.00 H+0 HETATM 128 H UNK 0 3.102 -7.216 0.668 0.00 0.00 H+0 HETATM 129 H UNK 0 2.076 -8.899 -1.229 0.00 0.00 H+0 HETATM 130 H UNK 0 1.181 -9.065 -3.511 0.00 0.00 H+0 HETATM 131 H UNK 0 1.044 -6.978 -4.856 0.00 0.00 H+0 HETATM 132 H UNK 0 1.792 -4.797 -3.871 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.482 -2.685 -0.834 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.420 -5.326 -1.801 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.636 -5.375 0.427 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.221 -4.621 0.502 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.692 -8.104 -1.835 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.116 -5.837 -2.761 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.661 -4.159 -2.166 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.084 -4.672 0.166 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.464 -5.292 0.409 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.657 -8.190 0.335 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.701 -2.026 0.640 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.547 -0.707 1.080 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.198 -2.404 2.815 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.739 -3.530 4.854 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.048 -4.748 5.728 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.789 -3.897 3.610 0.00 0.00 H+0 HETATM 149 H UNK 0 -8.193 -2.704 1.475 0.00 0.00 H+0 HETATM 150 H UNK 0 -8.654 -0.285 -0.455 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.894 0.968 -0.433 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.091 -0.176 -2.579 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.661 0.658 -2.878 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.599 3.172 -3.463 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.824 4.079 -0.921 0.00 0.00 H+0 HETATM 156 H UNK 0 -6.315 4.709 0.745 0.00 0.00 H+0 HETATM 157 H UNK 0 -7.714 4.251 1.681 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.316 2.494 2.911 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.367 4.801 1.250 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.747 3.185 -0.393 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.120 2.059 0.102 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.590 5.785 -0.693 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.068 6.343 -1.439 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.551 3.467 1.987 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.962 5.577 0.230 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.458 6.793 2.972 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.453 7.519 1.345 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.018 6.329 2.545 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.739 7.264 0.963 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.967 8.634 3.955 0.00 0.00 H+0 HETATM 171 H UNK 0 2.601 5.618 0.052 0.00 0.00 H+0 HETATM 172 H UNK 0 1.765 3.460 -2.786 0.00 0.00 H+0 HETATM 173 H UNK 0 0.704 6.094 -3.751 0.00 0.00 H+0 HETATM 174 H UNK 0 2.114 8.105 -4.389 0.00 0.00 H+0 HETATM 175 H UNK 0 4.659 8.988 -3.767 0.00 0.00 H+0 HETATM 176 H UNK 0 6.689 8.448 -2.458 0.00 0.00 H+0 HETATM 177 H UNK 0 6.737 6.387 -1.089 0.00 0.00 H+0 HETATM 178 H UNK 0 4.725 4.858 -1.025 0.00 0.00 H+0 HETATM 179 H UNK 0 2.311 1.293 2.294 0.00 0.00 H+0 HETATM 180 H UNK 0 3.469 3.248 1.541 0.00 0.00 H+0 HETATM 181 H UNK 0 4.541 1.844 1.572 0.00 0.00 H+0 HETATM 182 H UNK 0 3.994 2.523 0.023 0.00 0.00 H+0 CONECT 1 2 107 108 109 CONECT 2 1 3 110 111 CONECT 3 2 4 112 113 CONECT 4 3 5 6 114 CONECT 5 4 6 CONECT 6 5 7 4 115 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 116 CONECT 10 9 11 13 117 CONECT 11 10 12 118 119 CONECT 12 11 120 CONECT 13 10 14 15 CONECT 14 13 CONECT 15 13 16 121 CONECT 16 15 17 105 122 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 123 CONECT 20 19 21 31 124 CONECT 21 20 22 125 126 CONECT 22 21 23 30 CONECT 23 22 24 127 CONECT 24 23 25 128 CONECT 25 24 26 30 CONECT 26 25 27 129 CONECT 27 26 28 130 CONECT 28 27 29 131 CONECT 29 28 30 132 CONECT 30 29 22 25 CONECT 31 20 32 33 CONECT 32 31 CONECT 33 31 34 133 CONECT 34 33 35 39 134 CONECT 35 34 36 135 136 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 137 CONECT 39 34 40 41 CONECT 40 39 CONECT 41 39 42 138 CONECT 42 41 43 47 139 CONECT 43 42 44 140 141 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 142 CONECT 47 42 48 49 CONECT 48 47 CONECT 49 47 50 143 CONECT 50 49 51 58 144 CONECT 51 50 52 57 CONECT 52 51 53 145 CONECT 53 52 54 146 CONECT 54 53 55 56 CONECT 55 54 147 CONECT 56 54 57 148 CONECT 57 56 51 149 CONECT 58 50 59 60 CONECT 59 58 CONECT 60 58 61 150 CONECT 61 60 62 66 151 CONECT 62 61 63 152 153 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 154 CONECT 66 61 67 68 CONECT 67 66 CONECT 68 66 69 155 CONECT 69 68 70 156 157 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 158 CONECT 73 72 74 79 159 CONECT 74 73 75 76 160 CONECT 75 74 161 CONECT 76 74 77 78 CONECT 77 76 162 163 CONECT 78 76 CONECT 79 73 80 81 CONECT 80 79 CONECT 81 79 82 164 CONECT 82 81 83 88 165 CONECT 83 82 84 166 167 CONECT 84 83 85 168 169 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 170 CONECT 88 82 89 90 CONECT 89 88 CONECT 90 88 91 171 CONECT 91 90 92 102 CONECT 92 91 93 172 CONECT 93 92 94 101 CONECT 94 93 95 173 CONECT 95 94 96 174 CONECT 96 95 97 101 CONECT 97 96 98 175 CONECT 98 97 99 176 CONECT 99 98 100 177 CONECT 100 99 101 178 CONECT 101 100 93 96 CONECT 102 91 103 104 CONECT 103 102 CONECT 104 102 105 CONECT 105 104 106 16 179 CONECT 106 105 180 181 182 CONECT 107 1 CONECT 108 1 CONECT 109 1 CONECT 110 2 CONECT 111 2 CONECT 112 3 CONECT 113 3 CONECT 114 4 CONECT 115 6 CONECT 116 9 CONECT 117 10 CONECT 118 11 CONECT 119 11 CONECT 120 12 CONECT 121 15 CONECT 122 16 CONECT 123 19 CONECT 124 20 CONECT 125 21 CONECT 126 21 CONECT 127 23 CONECT 128 24 CONECT 129 26 CONECT 130 27 CONECT 131 28 CONECT 132 29 CONECT 133 33 CONECT 134 34 CONECT 135 35 CONECT 136 35 CONECT 137 38 CONECT 138 41 CONECT 139 42 CONECT 140 43 CONECT 141 43 CONECT 142 46 CONECT 143 49 CONECT 144 50 CONECT 145 52 CONECT 146 53 CONECT 147 55 CONECT 148 56 CONECT 149 57 CONECT 150 60 CONECT 151 61 CONECT 152 62 CONECT 153 62 CONECT 154 65 CONECT 155 68 CONECT 156 69 CONECT 157 69 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 75 CONECT 162 77 CONECT 163 77 CONECT 164 81 CONECT 165 82 CONECT 166 83 CONECT 167 83 CONECT 168 84 CONECT 169 84 CONECT 170 87 CONECT 171 90 CONECT 172 92 CONECT 173 94 CONECT 174 95 CONECT 175 97 CONECT 176 98 CONECT 177 99 CONECT 178 100 CONECT 179 105 CONECT 180 106 CONECT 181 106 CONECT 182 106 MASTER 0 0 0 0 0 0 0 0 182 0 376 0 END SMILES for NP0004433 (CDA3a)[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[H])C(=O)N([H])[H] INCHI for NP0004433 (CDA3a)InChI=1S/C66H76N14O26/c1-3-8-44-54(106-44)65(103)77-43(27-81)61(99)79-50-28(2)105-66(104)42(20-31-25-69-36-12-7-5-10-34(31)36)76-57(95)37(17-18-46(84)85)71-64(102)52(53(92)55(67)93)78-45(83)26-70-56(94)39(21-47(86)87)75-63(101)51(29-13-15-32(82)16-14-29)80-60(98)41(23-49(90)91)73-59(97)40(22-48(88)89)72-58(96)38(74-62(50)100)19-30-24-68-35-11-6-4-9-33(30)35/h4-7,9-16,20,24-25,28,37-41,43-44,50-54,68-69,81-82,92H,3,8,17-19,21-23,26-27H2,1-2H3,(H2,67,93)(H,70,94)(H,71,102)(H,72,96)(H,73,97)(H,74,100)(H,75,101)(H,76,95)(H,77,103)(H,78,83)(H,79,99)(H,80,98)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/b42-20-/t28-,37+,38-,39+,40+,41+,43+,44+,50+,51-,52-,53+,54+/m1/s1 3D Structure for NP0004433 (CDA3a) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C66H76N14O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1481.4060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1480.50552 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3Z,6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(S)-carbamoyl(hydroxy)methyl]-15,21,24-tris(carboxymethyl)-30-[(2S)-3-hydroxy-2-{[(2S,3S)-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(hydroxy)methyl]-15,21,24-tris(carboxymethyl)-30-[(2S)-3-hydroxy-2-{[(2S,3S)-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](O)C(N)=O)=C\C1=CNC2=CC=CC=C12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H76N14O26/c1-3-8-44-54(106-44)65(103)77-43(27-81)61(99)79-50-28(2)105-66(104)42(20-31-25-69-36-12-7-5-10-34(31)36)76-57(95)37(17-18-46(84)85)71-64(102)52(53(92)55(67)93)78-45(83)26-70-56(94)39(21-47(86)87)75-63(101)51(29-13-15-32(82)16-14-29)80-60(98)41(23-49(90)91)73-59(97)40(22-48(88)89)72-58(96)38(74-62(50)100)19-30-24-68-35-11-6-4-9-33(30)35/h4-7,9-16,20,24-25,28,37-41,43-44,50-54,68-69,81-82,92H,3,8,17-19,21-23,26-27H2,1-2H3,(H2,67,93)(H,70,94)(H,71,102)(H,72,96)(H,73,97)(H,74,100)(H,75,101)(H,76,95)(H,77,103)(H,78,83)(H,79,99)(H,80,98)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/b42-20-/t28-,37+,38-,39+,40+,41+,43+,44?,50+,51-,52-,53+,54?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SLGCKWXDQZMUCF-SSNLTMHJSA-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 | NPA020317 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443604 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102077146 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
