Showing NP-Card for Harzianin NPDG N (NP0332215)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2023-12-07 12:04:01 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-03 04:18:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332215 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/1391 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Harzianin NPDG N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Harzianin NPDG N was first documented in 2023 (PMID: 38035942). | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332215 (Harzianin NPDG N)Mrv2104 12072312042D 99101 0 0 1 0 999 V2000 -2.6460 -20.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1652 -19.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 -19.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 -19.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 -19.2605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8580 -18.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1403 -19.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9105 -19.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0184 -18.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8332 -18.7484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3524 -18.1072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0568 -17.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9260 -16.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6303 -15.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1495 -15.2845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8155 -15.7966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1673 -18.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6864 -17.5951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3908 -16.8249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5760 -16.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2803 -15.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7995 -15.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4655 -15.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9100 -16.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7248 -16.3128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2440 -15.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6029 -15.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8852 -16.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7632 -15.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5780 -15.1596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9526 -15.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7674 -15.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8965 -14.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1614 -14.5763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0324 -13.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6735 -13.2422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5444 -12.4274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7742 -12.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1856 -11.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0565 -11.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6977 -10.5742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.4679 -10.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5969 -11.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1090 -10.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5686 -9.7593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2098 -9.2401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0807 -8.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2659 -8.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8955 -8.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9516 -7.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5928 -7.0912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.3897 -7.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8390 -6.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3198 -5.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5496 -6.2674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8577 -5.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9009 -4.9942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2090 -4.5449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7597 -5.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6583 -3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5171 -4.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5603 -3.2717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8684 -2.8223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1333 -3.1969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4414 -2.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7063 -3.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0901 -4.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9115 -1.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6466 -1.6239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6898 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8659 -0.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5137 -0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7330 0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4680 0.3984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2031 0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7865 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4119 1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5971 1.2132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.0137 1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2169 1.5830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6335 2.1664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8366 1.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2532 2.5362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8470 2.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6439 3.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2637 3.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2273 2.5935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0411 0.4731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2196 -1.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7820 -4.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1226 -6.1926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1814 -7.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7984 -9.4637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9558 -12.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2621 -13.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4676 -14.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6143 -15.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4629 -19.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7227 -17.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 4 1 6 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 19 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 0 0 0 0 34 30 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 0 0 0 0 37 36 1 0 0 0 0 37 38 1 6 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 41 40 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 41 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 55 54 1 0 0 0 0 55 51 1 0 0 0 0 55 56 1 1 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 63 62 1 6 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 64 67 1 6 0 0 0 63 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 70 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 78 77 1 0 0 0 0 78 74 1 0 0 0 0 78 79 1 1 0 0 0 79 80 1 0 0 0 0 81 80 1 1 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 81 84 1 0 0 0 0 84 85 1 0 0 0 0 84 86 1 0 0 0 0 79 87 2 0 0 0 0 73 88 2 0 0 0 0 68 89 2 0 0 0 0 61 90 2 0 0 0 0 56 91 2 0 0 0 0 50 92 2 0 0 0 0 45 93 2 0 0 0 0 39 94 2 0 0 0 0 35 95 2 0 0 0 0 29 96 2 0 0 0 0 24 97 2 0 0 0 0 17 98 2 0 0 0 0 9 99 2 0 0 0 0 M END 3D SDF for NP0332215 (Harzianin NPDG N)
Mrv2104 12072312042D
99101 0 0 1 0 999 V2000
-2.6460 -20.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1652 -19.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8695 -19.0023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9800 -19.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4992 -19.2605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8580 -18.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1403 -19.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9105 -19.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0184 -18.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8332 -18.7484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3524 -18.1072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0568 -17.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9260 -16.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6303 -15.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1495 -15.2845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1673 -18.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6864 -17.5951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5760 -16.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7995 -15.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4655 -15.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9100 -16.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.2440 -15.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.6898 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9 99 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332215
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@](C)(CC)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C68H116N14O17/c1-21-39(9)50(58(94)79-67(18,19)62(98)81-32-24-27-46(81)55(91)71-44(35-83)37(5)6)74-59(95)64(12,13)77-56(92)47-28-25-33-82(47)63(99)66(16,17)78-57(93)49(38(7)8)73-51(87)40(10)69-54(90)45-26-23-31-80(45)61(97)65(14,15)76-53(89)43(34-36(3)4)70-52(88)42(29-30-48(85)86)72-60(96)68(20,22-2)75-41(11)84/h36-40,42-47,49-50,83H,21-35H2,1-20H3,(H,69,90)(H,70,88)(H,71,91)(H,72,96)(H,73,87)(H,74,95)(H,75,84)(H,76,89)(H,77,92)(H,78,93)(H,79,94)(H,85,86)/t39-,40-,42-,43-,44+,45-,46-,47-,49-,50-,68+/m0/s1
> <INCHI_KEY>
SRHGDQWKLUYOFT-ZOAUVLKLSA-N
> <FORMULA>
C68H116N14O17
> <MOLECULAR_WEIGHT>
1401.757
> <EXACT_MASS>
1400.864288331
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
215
> <JCHEM_AVERAGE_POLARIZABILITY>
149.80999923015307
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-[(2R)-2-acetamido-2-methylbutanamido]-4-{[(1S)-1-({1-[(2S)-2-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}butanoic acid
> <JCHEM_LOGP>
-0.5425238766666652
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.490997172525427
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.053215581347174
> <JCHEM_POLAR_SURFACE_AREA>
438.55999999999995
> <JCHEM_REFRACTIVITY>
362.14950000000016
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[(2R)-2-acetamido-2-methylbutanamido]-4-{[(1S)-1-({1-[(2S)-2-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332215 (Harzianin NPDG N)HEADER PROTEIN 07-DEC-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-DEC-23 0 HETATM 1 O UNK 0 -4.939 -38.106 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -5.908 -36.909 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.356 -35.471 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 -7.429 -37.150 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 -8.398 -35.953 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.202 -34.984 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -9.595 -36.922 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -11.033 -36.370 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.368 -34.756 0.000 0.00 0.00 C+0 HETATM 10 N UNK 0 -10.889 -34.997 0.000 0.00 0.00 N+0 HETATM 11 C UNK 0 -11.858 -33.800 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -11.306 -32.362 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -12.928 -31.166 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -12.377 -29.728 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -13.346 -28.531 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -10.856 -29.487 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -13.379 -34.041 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 -14.348 -32.844 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 -13.796 -31.407 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -12.275 -31.166 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.723 -29.728 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -12.692 -28.531 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -10.202 -29.487 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -14.765 -30.210 0.000 0.00 0.00 C+0 HETATM 25 N UNK 0 -16.286 -30.451 0.000 0.00 0.00 N+0 HETATM 26 C UNK 0 -17.255 -29.254 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -16.059 -28.285 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -18.452 -30.223 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -18.225 -28.057 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 -19.746 -28.298 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 -20.445 -29.670 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -21.966 -29.429 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -22.207 -27.908 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -20.835 -27.209 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -20.594 -25.688 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 -21.791 -24.719 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 -21.550 -23.198 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -20.112 -22.646 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -22.746 -22.229 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 -22.506 -20.708 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 -23.702 -19.738 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -25.140 -20.290 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -25.381 -21.811 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -26.337 -19.321 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -23.461 -18.217 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 -24.658 -17.248 0.000 0.00 0.00 N+0 HETATM 47 C UNK 0 -24.417 -15.727 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -22.896 -15.968 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -25.938 -15.486 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -24.176 -14.206 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 -25.373 -13.237 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 -26.861 -13.636 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -27.699 -12.344 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -26.730 -11.147 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -25.293 -11.699 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -24.001 -10.860 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 -24.082 -9.322 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 -22.790 -8.484 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -21.951 -9.775 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -23.629 -7.192 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -21.499 -7.645 0.000 0.00 0.00 C+0 HETATM 62 N UNK 0 -21.579 -6.107 0.000 0.00 0.00 N+0 HETATM 63 C UNK 0 -20.288 -5.268 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -18.915 -5.967 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -17.624 -5.129 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -16.252 -5.828 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -18.835 -7.505 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -20.368 -3.730 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 -21.740 -3.031 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 -21.821 -1.493 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -20.283 -1.413 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -23.359 -1.574 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -21.902 0.044 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 -23.274 0.744 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 -24.646 0.044 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -25.735 1.133 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -25.036 2.506 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -23.515 2.265 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -22.426 3.354 0.000 0.00 0.00 C+0 HETATM 80 N UNK 0 -20.938 2.955 0.000 0.00 0.00 N+0 HETATM 81 C UNK 0 -19.849 4.044 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -18.362 3.645 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -17.273 4.734 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -20.248 5.531 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -21.735 5.930 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -19.159 6.620 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -22.824 4.841 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -20.610 0.883 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -19.077 -2.892 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -20.126 -8.344 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -22.629 -11.560 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -22.739 -13.654 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -22.024 -17.665 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -24.184 -22.781 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 -19.156 -25.136 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -17.673 -26.619 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -14.213 -28.772 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -13.931 -35.479 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -8.816 -33.318 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 7 9 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 CONECT 9 5 10 99 CONECT 10 9 11 CONECT 11 10 12 17 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 CONECT 17 11 18 98 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 CONECT 24 19 25 97 CONECT 25 24 26 CONECT 26 25 27 28 29 CONECT 27 26 CONECT 28 26 CONECT 29 26 30 96 CONECT 30 29 31 34 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 30 35 CONECT 35 34 36 95 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 94 CONECT 40 39 41 CONECT 41 40 42 45 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 CONECT 45 41 46 93 CONECT 46 45 47 CONECT 47 46 48 49 50 CONECT 48 47 CONECT 49 47 CONECT 50 47 51 92 CONECT 51 50 52 55 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 51 56 CONECT 56 55 57 91 CONECT 57 56 58 CONECT 58 57 59 60 61 CONECT 59 58 CONECT 60 58 CONECT 61 58 62 90 CONECT 62 61 63 CONECT 63 62 64 68 CONECT 64 63 65 67 CONECT 65 64 66 CONECT 66 65 CONECT 67 64 CONECT 68 63 69 89 CONECT 69 68 70 CONECT 70 69 71 72 73 CONECT 71 70 CONECT 72 70 CONECT 73 70 74 88 CONECT 74 73 75 78 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 74 79 CONECT 79 78 80 87 CONECT 80 79 81 CONECT 81 80 82 84 CONECT 82 81 83 CONECT 83 82 CONECT 84 81 85 86 CONECT 85 84 CONECT 86 84 CONECT 87 79 CONECT 88 73 CONECT 89 68 CONECT 90 61 CONECT 91 56 CONECT 92 50 CONECT 93 45 CONECT 94 39 CONECT 95 35 CONECT 96 29 CONECT 97 24 CONECT 98 17 CONECT 99 9 MASTER 0 0 0 0 0 0 0 0 99 0 202 0 END SMILES for NP0332215 (Harzianin NPDG N)CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@](C)(CC)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(C)C INCHI for NP0332215 (Harzianin NPDG N)InChI=1S/C68H116N14O17/c1-21-39(9)50(58(94)79-67(18,19)62(98)81-32-24-27-46(81)55(91)71-44(35-83)37(5)6)74-59(95)64(12,13)77-56(92)47-28-25-33-82(47)63(99)66(16,17)78-57(93)49(38(7)8)73-51(87)40(10)69-54(90)45-26-23-31-80(45)61(97)65(14,15)76-53(89)43(34-36(3)4)70-52(88)42(29-30-48(85)86)72-60(96)68(20,22-2)75-41(11)84/h36-40,42-47,49-50,83H,21-35H2,1-20H3,(H,69,90)(H,70,88)(H,71,91)(H,72,96)(H,73,87)(H,74,95)(H,75,84)(H,76,89)(H,77,92)(H,78,93)(H,79,94)(H,85,86)/t39-,40-,42-,43-,44+,45-,46-,47-,49-,50-,68+/m0/s1 3D Structure for NP0332215 (Harzianin NPDG N) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H116N14O17 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1401.7570 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1400.86429 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-[(2R)-2-acetamido-2-methylbutanamido]-4-{[(1S)-1-({1-[(2S)-2-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-[(2R)-2-acetamido-2-methylbutanamido]-4-{[(1S)-1-({1-[(2S)-2-{[(1S)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@](C)(CC)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H116N14O17/c1-21-39(9)50(58(94)79-67(18,19)62(98)81-32-24-27-46(81)55(91)71-44(35-83)37(5)6)74-59(95)64(12,13)77-56(92)47-28-25-33-82(47)63(99)66(16,17)78-57(93)49(38(7)8)73-51(87)40(10)69-54(90)45-26-23-31-80(45)61(97)65(14,15)76-53(89)43(34-36(3)4)70-52(88)42(29-30-48(85)86)72-60(96)68(20,22-2)75-41(11)84/h36-40,42-47,49-50,83H,21-35H2,1-20H3,(H,69,90)(H,70,88)(H,71,91)(H,72,96)(H,73,87)(H,74,95)(H,75,84)(H,76,89)(H,77,92)(H,78,93)(H,79,94)(H,85,86)/t39-,40-,42-,43-,44+,45-,46-,47-,49-,50-,68+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SRHGDQWKLUYOFT-ZOAUVLKLSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
