Showing NP-Card for Talaramide A (NP0332734)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-03-25 10:45:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-04-09 04:23:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332734 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Talaramide A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332734 (Talaramide A)
Mrv2104 03252410452D
59 62 0 0 1 0 999 V2000
7.7568 4.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0371 3.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8492 3.3508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5689 4.1267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9973 4.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1007 4.7574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1295 2.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3810 3.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1932 3.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4735 3.0604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2856 2.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8174 3.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5371 4.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0689 4.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8810 4.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4129 5.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1613 4.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6295 3.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9416 2.4297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2219 1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6901 1.0230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5022 0.8778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0341 1.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7825 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2507 -0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8780 1.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9704 0.2471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4386 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7189 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5310 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8113 -2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2795 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4674 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1871 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3750 -1.6450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8431 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1234 -3.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6265 -0.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9643 2.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7250 4.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5053 2.8653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7856 2.0894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5977 1.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2538 1.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5341 0.6828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0022 0.0521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2825 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7507 -1.3546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0310 -2.1305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3797 -2.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6968 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9262 -1.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0947 -0.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7219 0.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1901 0.1973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9098 0.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6583 -0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8462 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4416 1.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 2 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 1 0 0 0
3 7 1 1 0 0 0
3 8 1 6 0 0 0
8 9 1 0 0 0 0
10 9 1 0 0 0 0
10 11 1 1 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
12 18 1 0 0 0 0
10 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
21 26 1 6 0 0 0
21 27 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
29 34 2 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
28 38 2 0 0 0 0
20 39 2 0 0 0 0
9 40 2 0 0 0 0
2 41 1 0 0 0 0
42 41 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
46 45 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
49 48 1 6 0 0 0
49 36 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
48 52 1 0 0 0 0
47 53 2 0 0 0 0
46 54 1 6 0 0 0
46 55 1 0 0 0 0
55 56 1 1 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
44 59 2 0 0 0 0
M END
3D SDF for NP0332734 (Talaramide A)
Mrv2104 03252410452D
59 62 0 0 1 0 999 V2000
7.7568 4.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0371 3.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8492 3.3508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5689 4.1267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9973 4.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1007 4.7574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1295 2.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3810 3.9815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1932 3.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4735 3.0604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2856 2.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8174 3.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5371 4.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0689 4.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8810 4.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4129 5.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1613 4.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6295 3.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9416 2.4297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2219 1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6901 1.0230 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5022 0.8778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0341 1.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7825 0.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2507 -0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8780 1.1683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9704 0.2471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4386 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7189 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5310 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8113 -2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2795 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4674 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1871 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3750 -1.6450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8431 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1234 -3.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6265 -0.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9643 2.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7250 4.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5053 2.8653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7856 2.0894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5977 1.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2538 1.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5341 0.6828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0022 0.0521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2825 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7507 -1.3546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0310 -2.1305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3797 -2.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6968 -2.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9262 -1.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0947 -0.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7219 0.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1901 0.1973 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9098 0.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6583 -0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8462 -0.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4416 1.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 2 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 1 0 0 0
3 7 1 1 0 0 0
3 8 1 6 0 0 0
8 9 1 0 0 0 0
10 9 1 0 0 0 0
10 11 1 1 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
12 18 1 0 0 0 0
10 19 1 0 0 0 0
19 20 1 0 0 0 0
21 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
21 26 1 6 0 0 0
21 27 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
29 34 2 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
28 38 2 0 0 0 0
20 39 2 0 0 0 0
9 40 2 0 0 0 0
2 41 1 0 0 0 0
42 41 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
46 45 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
49 48 1 6 0 0 0
49 36 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
48 52 1 0 0 0 0
47 53 2 0 0 0 0
46 54 1 6 0 0 0
46 55 1 0 0 0 0
55 56 1 1 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
44 59 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332734
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]1(NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@]([H])(NC(=O)C2=C(NC(=O)[C@@H]3CCCN3C(=O)[C@]([H])(NC(=O)[C@H](C)NC1=O)[C@H](C)CC)C=CC=C2)[C@H](C)CC)[C@@H](C)O
> <INCHI_IDENTIFIER>
InChI=1S/C40H55N7O9/c1-7-21(3)31-38(54)43-29(20-25-15-17-26(49)18-16-25)36(52)46-33(24(6)48)39(55)41-23(5)34(50)45-32(22(4)8-2)40(56)47-19-11-14-30(47)37(53)42-28-13-10-9-12-27(28)35(51)44-31/h9-10,12-13,15-18,21-24,29-33,48-49H,7-8,11,14,19-20H2,1-6H3,(H,41,55)(H,42,53)(H,43,54)(H,44,51)(H,45,50)(H,46,52)/t21-,22-,23+,24-,29-,30+,31-,32-,33+/m1/s1
> <INCHI_KEY>
MIMIVDMPUMTORB-ADNBJJCNSA-N
> <FORMULA>
C40H55N7O9
> <MOLECULAR_WEIGHT>
777.92
> <EXACT_MASS>
777.406126379
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
79.87088393936689
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S,10R,13S,16S,19R,22R)-10,22-bis[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptaazatricyclo[23.4.0.0^{4,8}]nonacosa-1(25),26,28-triene-3,9,12,15,18,21,24-heptone
> <JCHEM_LOGP>
2.1819902760000005
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.483832267414673
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.498309931411601
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9371193873953265
> <JCHEM_POLAR_SURFACE_AREA>
235.36999999999998
> <JCHEM_REFRACTIVITY>
206.76260000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4S,10R,13S,16S,19R,22R)-10,22-bis[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptaazatricyclo[23.4.0.0^{4,8}]nonacosa-1(25),26,28-triene-3,9,12,15,18,21,24-heptone
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332734 (Talaramide A)HEADER PROTEIN 25-MAR-24 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-MAR-24 0 HETATM 1 O UNK 0 14.479 7.974 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 15.003 6.526 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 16.519 6.255 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 15.995 7.703 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 14.928 8.814 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 16.988 8.881 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 17.042 4.806 0.000 0.00 0.00 H+0 HETATM 8 N UNK 0 17.511 7.432 0.000 0.00 0.00 N+0 HETATM 9 C UNK 0 19.027 7.161 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 19.550 5.713 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 21.066 5.442 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 22.059 6.619 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 21.536 8.067 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 22.529 9.245 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 24.045 8.974 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 25.037 10.151 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 24.568 7.525 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 23.575 6.348 0.000 0.00 0.00 C+0 HETATM 19 N UNK 0 18.558 4.535 0.000 0.00 0.00 N+0 HETATM 20 C UNK 0 19.081 3.087 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 18.088 1.910 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 19.604 1.639 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 20.597 2.816 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 20.127 0.190 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 19.135 -0.987 0.000 0.00 0.00 C+0 HETATM 26 H UNK 0 16.572 2.181 0.000 0.00 0.00 H+0 HETATM 27 N UNK 0 18.611 0.461 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 17.619 -0.716 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 18.142 -2.164 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 19.658 -2.436 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 20.181 -3.884 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 19.188 -5.061 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 17.672 -4.790 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 17.149 -3.342 0.000 0.00 0.00 C+0 HETATM 35 N UNK 0 15.633 -3.071 0.000 0.00 0.00 N+0 HETATM 36 C UNK 0 14.641 -4.248 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 15.164 -5.696 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 16.103 -0.445 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 20.467 3.759 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 20.020 8.338 0.000 0.00 0.00 O+0 HETATM 41 N UNK 0 14.010 5.349 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 14.533 3.900 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 16.049 3.629 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 13.540 2.723 0.000 0.00 0.00 C+0 HETATM 45 N UNK 0 14.064 1.274 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 13.071 0.097 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.594 -1.351 0.000 0.00 0.00 C+0 HETATM 48 N UNK 0 12.601 -2.529 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 13.125 -3.977 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 11.909 -4.922 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 10.634 -4.058 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 11.062 -2.579 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 15.110 -1.622 0.000 0.00 0.00 O+0 HETATM 54 H UNK 0 12.548 1.546 0.000 0.00 0.00 H+0 HETATM 55 C UNK 0 11.555 0.368 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 11.032 1.817 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 10.562 -0.809 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 9.046 -0.538 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 12.024 2.994 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 41 CONECT 3 2 4 7 8 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 CONECT 7 3 CONECT 8 3 9 CONECT 9 8 10 40 CONECT 10 9 11 19 CONECT 11 10 12 CONECT 12 11 13 18 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 12 CONECT 19 10 20 CONECT 20 19 21 39 CONECT 21 20 22 26 27 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 CONECT 26 21 CONECT 27 21 28 CONECT 28 27 29 38 CONECT 29 28 30 34 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 29 33 35 CONECT 35 34 36 CONECT 36 35 37 49 CONECT 37 36 CONECT 38 28 CONECT 39 20 CONECT 40 9 CONECT 41 2 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 59 CONECT 45 44 46 CONECT 46 45 47 54 55 CONECT 47 46 48 53 CONECT 48 47 49 52 CONECT 49 48 36 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 48 CONECT 53 47 CONECT 54 46 CONECT 55 46 56 57 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 CONECT 59 44 MASTER 0 0 0 0 0 0 0 0 59 0 124 0 END SMILES for NP0332734 (Talaramide A)[H][C@]1(NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@]([H])(NC(=O)C2=C(NC(=O)[C@@H]3CCCN3C(=O)[C@]([H])(NC(=O)[C@H](C)NC1=O)[C@H](C)CC)C=CC=C2)[C@H](C)CC)[C@@H](C)O INCHI for NP0332734 (Talaramide A)InChI=1S/C40H55N7O9/c1-7-21(3)31-38(54)43-29(20-25-15-17-26(49)18-16-25)36(52)46-33(24(6)48)39(55)41-23(5)34(50)45-32(22(4)8-2)40(56)47-19-11-14-30(47)37(53)42-28-13-10-9-12-27(28)35(51)44-31/h9-10,12-13,15-18,21-24,29-33,48-49H,7-8,11,14,19-20H2,1-6H3,(H,41,55)(H,42,53)(H,43,54)(H,44,51)(H,45,50)(H,46,52)/t21-,22-,23+,24-,29-,30+,31-,32-,33+/m1/s1 3D Structure for NP0332734 (Talaramide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C40H55N7O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 777.9200 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 777.40613 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S,10R,13S,16S,19R,22R)-10,22-bis[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptaazatricyclo[23.4.0.0^{4,8}]nonacosa-1(25),26,28-triene-3,9,12,15,18,21,24-heptone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S,10R,13S,16S,19R,22R)-10,22-bis[(2R)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptaazatricyclo[23.4.0.0^{4,8}]nonacosa-1(25),26,28-triene-3,9,12,15,18,21,24-heptone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]1(NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@]([H])(NC(=O)C2=C(NC(=O)[C@@H]3CCCN3C(=O)[C@]([H])(NC(=O)[C@H](C)NC1=O)[C@H](C)CC)C=CC=C2)[C@H](C)CC)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C40H55N7O9/c1-7-21(3)31-38(54)43-29(20-25-15-17-26(49)18-16-25)36(52)46-33(24(6)48)39(55)41-23(5)34(50)45-32(22(4)8-2)40(56)47-19-11-14-30(47)37(53)42-28-13-10-9-12-27(28)35(51)44-31/h9-10,12-13,15-18,21-24,29-33,48-49H,7-8,11,14,19-20H2,1-6H3,(H,41,55)(H,42,53)(H,43,54)(H,44,51)(H,45,50)(H,46,52)/t21-,22-,23+,24-,29-,30+,31-,32-,33+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MIMIVDMPUMTORB-ADNBJJCNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
