Showing NP-Card for Gausemycin C (NP0332471)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-02-03 04:04:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-04-19 10:08:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332471 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gausemycin C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332471 (Gausemycin C)
Mrv2104 02032404042D
136141 0 0 1 0 999 V2000
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M END
3D SDF for NP0332471 (Gausemycin C)
Mrv2104 02032404042D
136141 0 0 1 0 999 V2000
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2.0783 6.5257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 6.2556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7020 7.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9224 7.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7665 8.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9870 8.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.4707 -4.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6266 -4.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4061 -5.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5620 -5.8964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3416 -6.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4975 -6.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2770 -7.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9007 -6.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6802 -6.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3039 -6.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1480 -5.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0834 -6.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9652 -5.6263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0943 -3.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1320 -3.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2879 -0.2254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3524 0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1965 1.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8202 2.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5997 1.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6643 3.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1320 0.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7622 -0.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4815 3.0151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9870 4.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1044 2.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 3.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8310 1.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7281 2.2050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6904 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 5.4455 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 1 0 0 0
7 8 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
10 16 1 0 0 0 0
16 17 1 0 0 0 0
9 18 2 0 0 0 0
5 19 2 0 0 0 0
20 2 1 0 0 0 0
20 21 1 6 0 0 0
21 22 1 0 0 0 0
20 23 1 1 0 0 0
23 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
28 27 1 0 0 0 0
28 29 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
28 33 1 0 0 0 0
33 34 1 0 0 0 0
35 34 1 0 0 0 0
35 36 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
42 41 1 0 0 0 0
42 43 1 1 0 0 0
43 44 1 0 0 0 0
45 44 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
7 48 1 0 0 0 0
48 49 2 0 0 0 0
44 50 2 0 0 0 0
43 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
42 53 1 0 0 0 0
41 54 2 0 0 0 0
39 55 1 0 0 0 0
38 56 1 0 0 0 0
56 57 1 0 0 0 0
58 57 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
65 64 1 1 0 0 0
66 65 1 0 0 0 0
66 67 1 6 0 0 0
66 68 1 0 0 0 0
68 69 1 1 0 0 0
68 70 1 0 0 0 0
70 71 1 1 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
65 73 1 0 0 0 0
63 74 1 0 0 0 0
74 75 2 0 0 0 0
60 75 1 0 0 0 0
58 76 1 1 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 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
83 85 1 0 0 0 0
85 86 2 0 0 0 0
86 87 1 0 0 0 0
87 88 2 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
85 90 1 0 0 0 0
81 91 1 0 0 0 0
91 92 1 0 0 0 0
93 92 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
98103 2 0 0 0 0
93104 1 6 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 2 0 0 0 0
111112 1 0 0 0 0
112113 2 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
114116 1 0 0 0 0
109117 2 0 0 0 0
105118 2 0 0 0 0
92119 2 0 0 0 0
80120 2 0 0 0 0
78121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
123125 2 0 0 0 0
121126 1 0 0 0 0
77127 2 0 0 0 0
57128 2 0 0 0 0
37129 2 0 0 0 0
35130 1 1 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
131133 1 0 0 0 0
34134 2 0 0 0 0
27135 2 0 0 0 0
24136 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332471
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CNCCC(=O)NCCC[C@H](NC(=O)CCNC(=O)\C=C/C=C/C(C)C)C(=O)NC(CC(O)C1=CC=CC=C1)C(=O)NC(C(O)CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C=C1)C(=O)NC1C(C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)C2=CC=C(Cl)C=C2N)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CC(C)C)NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C88H123ClN18O29/c1-44(2)15-11-12-20-66(113)93-31-28-68(115)98-54(18-13-29-92-67(114)27-30-91-7)79(126)101-58(36-62(109)49-16-9-8-10-17-49)83(130)106-74(64(111)39-72(120)121)86(133)104-56(34-48-21-24-51(25-22-48)136-88-76(123)75(122)65(112)43-135-88)82(129)105-73-46(5)96-84(131)61-19-14-32-107(61)87(134)47(6)97-80(127)57(37-63(110)52-26-23-50(89)35-53(52)90)99-69(116)40-95-78(125)60(42-108)100-70(117)41-94-77(124)59(38-71(118)119)102-81(128)55(33-45(3)4)103-85(73)132/h8-12,15-17,20-26,35,44-47,54-62,64-65,73-76,88,91,108-109,111-112,122-123H,13-14,18-19,27-34,36-43,90H2,1-7H3,(H,92,114)(H,93,113)(H,94,124)(H,95,125)(H,96,131)(H,97,127)(H,98,115)(H,99,116)(H,100,117)(H,101,126)(H,102,128)(H,103,132)(H,104,133)(H,105,129)(H,106,130)(H,118,119)(H,120,121)/b15-11+,20-12-/t46?,47-,54-,55?,56-,57?,58?,59-,60?,61-,62?,64?,65-,73?,74?,75-,76+,88-/m0/s1
> <INCHI_KEY>
XRVXSRJWUXTTSC-SGEBFQDDSA-N
> <FORMULA>
C88H123ClN18O29
> <MOLECULAR_WEIGHT>
1932.5
> <EXACT_MASS>
1930.8391877
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
259
> <JCHEM_AVERAGE_POLARIZABILITY>
197.6458526164248
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-{[(1S)-1-{[(7R,10S,16S,22S,25S,30aS)-22-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-10-(carboxymethyl)-16-(hydroxymethyl)-3,25-dimethyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23,26-nonaoxo-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-(4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)ethyl]carbamoyl}-3-hydroxy-4-{4-hydroxy-2-[(2S)-5-[3-(methylamino)propanamido]-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-phenylbutanamido}butanoic acid
> <JCHEM_LOGP>
-10.721969474994598
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.936782509564405
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2872436656740174
> <JCHEM_PKA_STRONGEST_BASIC>
9.617172527465067
> <JCHEM_POLAR_SURFACE_AREA>
726.3700000000005
> <JCHEM_REFRACTIVITY>
478.9943000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1S)-1-{[(7R,10S,16S,22S,25S,30aS)-22-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-10-(carboxymethyl)-16-(hydroxymethyl)-3,25-dimethyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-(4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)ethyl]carbamoyl}-3-hydroxy-4-{4-hydroxy-2-[(2S)-5-[3-(methylamino)propanamido]-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-phenylbutanamido}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332471 (Gausemycin C)HEADER PROTEIN 03-FEB-24 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 03-FEB-24 0 HETATM 1 O UNK 0 -1.650 12.685 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -1.359 11.173 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 0.096 10.669 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 1.260 11.677 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.715 11.173 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 3.880 12.181 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 5.335 11.677 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.044 13.189 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.589 13.693 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 3.297 15.206 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.842 15.710 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.551 17.222 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.715 18.230 0.000 0.00 0.00 C+0 HETATM 14 Cl UNK 0 2.424 19.742 0.000 0.00 0.00 Cl+0 HETATM 15 C UNK 0 4.171 17.726 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.462 16.214 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 5.917 15.710 0.000 0.00 0.00 N+0 HETATM 18 O UNK 0 2.424 12.685 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 3.006 9.661 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.523 10.165 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.814 11.677 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -4.269 12.181 0.000 0.00 0.00 O+0 HETATM 23 N UNK 0 -3.978 10.669 0.000 0.00 0.00 N+0 HETATM 24 C UNK 0 -5.142 9.661 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.851 8.149 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 -6.016 7.140 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 -5.725 5.628 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.269 5.124 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.978 3.612 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.142 2.604 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.851 1.091 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -6.598 3.108 0.000 0.00 0.00 O+0 HETATM 33 N UNK 0 -3.105 6.132 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 -1.650 5.628 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.486 6.636 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 0.969 6.132 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 2.133 7.140 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 3.589 6.636 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 4.753 7.644 0.000 0.00 0.00 C+0 HETATM 40 N UNK 0 6.208 7.140 0.000 0.00 0.00 N+0 HETATM 41 C UNK 0 7.372 8.149 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 8.827 7.644 0.000 0.00 0.00 C+0 HETATM 43 N UNK 0 9.991 8.653 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 9.700 10.165 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 8.245 10.669 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 7.081 9.661 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 7.954 12.181 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 6.499 12.685 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 6.208 14.198 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 10.864 11.173 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 11.310 7.857 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 10.961 6.357 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 9.426 6.226 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 6.248 9.201 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 4.462 9.157 0.000 0.00 0.00 C+0 HETATM 56 N UNK 0 3.880 5.124 0.000 0.00 0.00 N+0 HETATM 57 C UNK 0 5.335 4.620 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 5.626 3.108 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 4.207 2.509 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 4.017 0.980 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 5.245 0.051 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 5.054 -1.477 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 3.635 -2.076 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 3.445 -3.604 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 2.026 -4.203 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 1.836 -5.731 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 3.064 -6.660 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 0.417 -6.330 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 0.227 -7.859 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -0.811 -5.401 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -2.230 -6.000 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -0.621 -3.873 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 0.798 -3.274 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 2.407 -1.147 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 2.598 0.381 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 7.081 2.604 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 7.372 1.091 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 8.827 0.587 0.000 0.00 0.00 C+0 HETATM 79 N UNK 0 9.118 -0.925 0.000 0.00 0.00 N+0 HETATM 80 C UNK 0 10.573 -1.429 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 10.864 -2.941 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 9.700 -3.949 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 8.245 -3.445 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 7.954 -1.933 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 7.081 -4.453 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 7.372 -5.966 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 6.208 -6.974 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 4.753 -6.470 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 4.462 -4.958 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 5.626 -3.949 0.000 0.00 0.00 C+0 HETATM 91 N UNK 0 12.319 -3.445 0.000 0.00 0.00 N+0 HETATM 92 C UNK 0 12.611 -4.958 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 14.066 -5.462 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 15.230 -4.453 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 14.939 -2.941 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 16.103 -1.933 0.000 0.00 0.00 C+0 HETATM 97 N UNK 0 15.812 -0.421 0.000 0.00 0.00 N+0 HETATM 98 C UNK 0 16.976 0.587 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 16.685 2.100 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 17.849 3.108 0.000 0.00 0.00 C+0 HETATM 101 N UNK 0 17.558 4.620 0.000 0.00 0.00 N+0 HETATM 102 C UNK 0 18.722 5.628 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 18.431 0.083 0.000 0.00 0.00 O+0 HETATM 104 N UNK 0 14.357 -6.974 0.000 0.00 0.00 N+0 HETATM 105 C UNK 0 15.812 -7.478 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 16.103 -8.990 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 17.558 -9.494 0.000 0.00 0.00 C+0 HETATM 108 N UNK 0 17.849 -11.007 0.000 0.00 0.00 N+0 HETATM 109 C UNK 0 19.304 -11.511 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 19.595 -13.023 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 21.050 -13.527 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 22.215 -12.519 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 23.670 -13.023 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 24.834 -12.015 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 24.543 -10.502 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 26.289 -12.519 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 20.468 -10.502 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 16.976 -6.470 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 11.446 -5.966 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 11.737 -0.421 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 9.991 1.596 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 9.700 3.108 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 10.864 4.116 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 12.319 3.612 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 10.573 5.628 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 11.446 1.091 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 7.023 -0.408 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 6.499 5.628 0.000 0.00 0.00 O+0 HETATM 129 O UNK 0 1.842 8.653 0.000 0.00 0.00 O+0 HETATM 130 C UNK 0 -0.195 5.124 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 1.260 4.620 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 2.424 5.628 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 1.551 3.108 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 -1.359 4.116 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 -6.889 4.620 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 -6.598 10.165 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 20 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 19 CONECT 6 5 7 CONECT 7 6 8 48 CONECT 8 7 9 CONECT 9 8 10 18 CONECT 10 9 11 16 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 10 17 CONECT 17 16 CONECT 18 9 CONECT 19 5 CONECT 20 2 21 23 CONECT 21 20 22 CONECT 22 21 CONECT 23 20 24 CONECT 24 23 25 136 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 135 CONECT 28 27 29 33 CONECT 29 28 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 28 34 CONECT 34 33 35 134 CONECT 35 34 36 130 CONECT 36 35 37 CONECT 37 36 38 129 CONECT 38 37 39 56 CONECT 39 38 40 55 CONECT 40 39 41 CONECT 41 40 42 54 CONECT 42 41 43 53 CONECT 43 42 44 51 CONECT 44 43 45 50 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 7 49 CONECT 49 48 CONECT 50 44 CONECT 51 43 52 CONECT 52 51 53 CONECT 53 52 42 CONECT 54 41 CONECT 55 39 CONECT 56 38 57 CONECT 57 56 58 128 CONECT 58 57 59 76 CONECT 59 58 60 CONECT 60 59 61 75 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 74 CONECT 64 63 65 CONECT 65 64 66 73 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 70 CONECT 69 68 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 73 CONECT 73 72 65 CONECT 74 63 75 CONECT 75 74 60 CONECT 76 58 77 CONECT 77 76 78 127 CONECT 78 77 79 121 CONECT 79 78 80 CONECT 80 79 81 120 CONECT 81 80 82 91 CONECT 82 81 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 90 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 85 CONECT 91 81 92 CONECT 92 91 93 119 CONECT 93 92 94 104 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 103 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 CONECT 103 98 CONECT 104 93 105 CONECT 105 104 106 118 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 CONECT 109 108 110 117 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 116 CONECT 115 114 CONECT 116 114 CONECT 117 109 CONECT 118 105 CONECT 119 92 CONECT 120 80 CONECT 121 78 122 126 CONECT 122 121 123 CONECT 123 122 124 125 CONECT 124 123 CONECT 125 123 CONECT 126 121 CONECT 127 77 CONECT 128 57 CONECT 129 37 CONECT 130 35 131 CONECT 131 130 132 133 CONECT 132 131 CONECT 133 131 CONECT 134 34 CONECT 135 27 CONECT 136 24 MASTER 0 0 0 0 0 0 0 0 136 0 282 0 END SMILES for NP0332471 (Gausemycin C)CNCCC(=O)NCCC[C@H](NC(=O)CCNC(=O)\C=C/C=C/C(C)C)C(=O)NC(CC(O)C1=CC=CC=C1)C(=O)NC(C(O)CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C=C1)C(=O)NC1C(C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)C2=CC=C(Cl)C=C2N)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CC(C)C)NC1=O INCHI for NP0332471 (Gausemycin C)InChI=1S/C88H123ClN18O29/c1-44(2)15-11-12-20-66(113)93-31-28-68(115)98-54(18-13-29-92-67(114)27-30-91-7)79(126)101-58(36-62(109)49-16-9-8-10-17-49)83(130)106-74(64(111)39-72(120)121)86(133)104-56(34-48-21-24-51(25-22-48)136-88-76(123)75(122)65(112)43-135-88)82(129)105-73-46(5)96-84(131)61-19-14-32-107(61)87(134)47(6)97-80(127)57(37-63(110)52-26-23-50(89)35-53(52)90)99-69(116)40-95-78(125)60(42-108)100-70(117)41-94-77(124)59(38-71(118)119)102-81(128)55(33-45(3)4)103-85(73)132/h8-12,15-17,20-26,35,44-47,54-62,64-65,73-76,88,91,108-109,111-112,122-123H,13-14,18-19,27-34,36-43,90H2,1-7H3,(H,92,114)(H,93,113)(H,94,124)(H,95,125)(H,96,131)(H,97,127)(H,98,115)(H,99,116)(H,100,117)(H,101,126)(H,102,128)(H,103,132)(H,104,133)(H,105,129)(H,106,130)(H,118,119)(H,120,121)/b15-11+,20-12-/t46?,47-,54-,55?,56-,57?,58?,59-,60?,61-,62?,64?,65-,73?,74?,75-,76+,88-/m0/s1 3D Structure for NP0332471 (Gausemycin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C88H123ClN18O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1932.5000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1930.83919 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-{[(1S)-1-{[(7R,10S,16S,22S,25S,30aS)-22-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-10-(carboxymethyl)-16-(hydroxymethyl)-3,25-dimethyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23,26-nonaoxo-triacontahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-(4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)ethyl]carbamoyl}-3-hydroxy-4-{4-hydroxy-2-[(2S)-5-[3-(methylamino)propanamido]-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-phenylbutanamido}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-{[(1S)-1-{[(7R,10S,16S,22S,25S,30aS)-22-[2-(2-amino-4-chlorophenyl)-2-oxoethyl]-10-(carboxymethyl)-16-(hydroxymethyl)-3,25-dimethyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23,26-nonaoxo-icosahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-4-yl]carbamoyl}-2-(4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}phenyl)ethyl]carbamoyl}-3-hydroxy-4-{4-hydroxy-2-[(2S)-5-[3-(methylamino)propanamido]-2-{3-[(2Z,4E)-6-methylhepta-2,4-dienamido]propanamido}pentanamido]-4-phenylbutanamido}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CNCCC(=O)NCCC[C@H](NC(=O)CCNC(=O)\C=C/C=C/C(C)C)C(=O)NC(CC(O)C1=CC=CC=C1)C(=O)NC(C(O)CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C=C1)C(=O)NC1C(C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)C2=CC=C(Cl)C=C2N)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CC(C)C)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C88H123ClN18O29/c1-44(2)15-11-12-20-66(113)93-31-28-68(115)98-54(18-13-29-92-67(114)27-30-91-7)79(126)101-58(36-62(109)49-16-9-8-10-17-49)83(130)106-74(64(111)39-72(120)121)86(133)104-56(34-48-21-24-51(25-22-48)136-88-76(123)75(122)65(112)43-135-88)82(129)105-73-46(5)96-84(131)61-19-14-32-107(61)87(134)47(6)97-80(127)57(37-63(110)52-26-23-50(89)35-53(52)90)99-69(116)40-95-78(125)60(42-108)100-70(117)41-94-77(124)59(38-71(118)119)102-81(128)55(33-45(3)4)103-85(73)132/h8-12,15-17,20-26,35,44-47,54-62,64-65,73-76,88,91,108-109,111-112,122-123H,13-14,18-19,27-34,36-43,90H2,1-7H3,(H,92,114)(H,93,113)(H,94,124)(H,95,125)(H,96,131)(H,97,127)(H,98,115)(H,99,116)(H,100,117)(H,101,126)(H,102,128)(H,103,132)(H,104,133)(H,105,129)(H,106,130)(H,118,119)(H,120,121)/b15-11+,20-12-/t46?,47-,54-,55?,56-,57?,58?,59-,60?,61-,62?,64?,65-,73?,74?,75-,76+,88-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XRVXSRJWUXTTSC-SGEBFQDDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
