Showing NP-Card for Nisin A (NP0333823)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 20:42:11 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-09 20:42:11 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0333823 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Nisin A | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Food preservative, especies for cheese. Active against Gram-positive bacteria - particularly Clostridium and Bacillus (the antibacterial action applies to both spores and vegetative cells), but also Listeria monocytogenes and lactic acid bacteria. Nisin does not affect Gram-negative bacteria, yeasts and moulds. It has been used for over 50 years commercially as a food preservative without any evidence of bacterial resistance [DFC]. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0333823 (Nisin A)
Mrv2104 05242323142D
230237 0 0 0 0 999 V2000
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M END
3D SDF for NP0333823 (Nisin A)
Mrv2104 05242323142D
230237 0 0 0 0 999 V2000
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93127 1 0 0 0 0
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96128 1 0 0 0 0
96160 1 0 0 0 0
97129 1 0 0 0 0
97161 1 0 0 0 0
98131 1 0 0 0 0
98176 1 0 0 0 0
99130 1 0 0 0 0
99177 1 0 0 0 0
100134 1 0 0 0 0
100185 1 0 0 0 0
101147 2 0 0 0 0
101187 1 0 0 0 0
102156 2 0 0 0 0
102188 1 0 0 0 0
103161 2 0 0 0 0
103189 1 0 0 0 0
104160 2 0 0 0 0
104190 1 0 0 0 0
105135 1 0 0 0 0
105148 1 0 0 0 0
106137 1 0 0 0 0
106178 1 0 0 0 0
107138 1 0 0 0 0
107180 1 0 0 0 0
108139 1 0 0 0 0
108179 1 0 0 0 0
109136 1 0 0 0 0
109182 1 0 0 0 0
110140 1 0 0 0 0
110183 1 0 0 0 0
111141 1 0 0 0 0
111181 1 0 0 0 0
112142 1 0 0 0 0
112184 1 0 0 0 0
113168 2 0 0 0 0
113191 1 0 0 0 0
114167 2 0 0 0 0
114192 1 0 0 0 0
115169 2 0 0 0 0
115193 1 0 0 0 0
116181 2 0 0 0 0
116194 1 0 0 0 0
117151 2 0 0 0 0
117195 1 0 0 0 0
118174 2 0 0 0 0
118196 1 0 0 0 0
119163 2 0 0 0 0
119197 1 0 0 0 0
120182 2 0 0 0 0
120198 1 0 0 0 0
121183 2 0 0 0 0
121199 1 0 0 0 0
122165 2 0 0 0 0
122200 1 0 0 0 0
123175 2 0 0 0 0
123201 1 0 0 0 0
124176 2 0 0 0 0
124202 1 0 0 0 0
125166 2 0 0 0 0
125203 1 0 0 0 0
126178 2 0 0 0 0
126204 1 0 0 0 0
127179 2 0 0 0 0
127205 1 0 0 0 0
128164 2 0 0 0 0
128206 1 0 0 0 0
129171 2 0 0 0 0
129207 1 0 0 0 0
130170 2 0 0 0 0
130208 1 0 0 0 0
131173 2 0 0 0 0
131209 1 0 0 0 0
132180 2 0 0 0 0
132210 1 0 0 0 0
133184 2 0 0 0 0
133211 1 0 0 0 0
134152 2 0 0 0 0
134212 1 0 0 0 0
135162 2 0 0 0 0
135213 1 0 0 0 0
136153 2 0 0 0 0
136214 1 0 0 0 0
137157 2 0 0 0 0
137215 1 0 0 0 0
138158 2 0 0 0 0
138216 1 0 0 0 0
139172 2 0 0 0 0
139217 1 0 0 0 0
140159 2 0 0 0 0
140218 1 0 0 0 0
141177 2 0 0 0 0
141219 1 0 0 0 0
142185 1 0 0 0 0
142220 2 0 0 0 0
143221 2 0 0 0 0
143222 1 0 0 0 0
M END
> <DATABASE_ID>
NP0333823
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]\C(C)=C(/N=C(\O)C(N)C(C)CC)\C(\O)=N\C1CSCC(\N=C(O)/C(CC(C)C)\N=C(O)/C(=C)/N=C(O)/C(\N=C1\O)C(C)CC)C(\O)=N\C1C(C)SCC(\N=C(O)\C\N=C(O)\C2CCCN2C1=O)C(\O)=N/C(CCCCN)C(\O)=N\C1C(C)SCC(\N=C(O)/C\N=C(O)\C(CCSC)\N=C(O)\C(CC(C)C)\N=C(O)\C(C)\N=C(O)/C\N=C1\O)C(\O)=N\C(CC(O)=N)C(\O)=N\C(CCSC)C(\O)=N\C(CCCCN)C(\O)=N\C1C(C)SCC2N=C(O)C(N=C(O)C(C)\N=C1\O)C(C)SCC(\N=C(O)\C(CC1=CN=CN1)\N=C2\O)C(\O)=N\C(CO)C(\O)=N\C(C(C)CC)C(\O)=N\C(CC1=CN=CN1)C(\O)=N\C(C(C)C)C(\O)=N\C(=C)C(\O)=N\C(CCCCN)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/b82-27+
> <INCHI_KEY>
NVNLLIYOARQCIX-JADBQDFBNA-N
> <FORMULA>
C143H230N42O37S7
> <MOLECULAR_WEIGHT>
3354.09
> <EXACT_MASS>
3351.545204732
> <JCHEM_ACCEPTOR_COUNT>
76
> <JCHEM_ATOM_COUNT>
459
> <JCHEM_AVERAGE_POLARIZABILITY>
348.361019340893
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
42
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-amino-2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{[(5E,12E,15Z,21E)-7-[(Z)-{6-amino-2-[(Z)-{2-[(Z)-{2-[(Z)-{[(4E,7Z,10Z,13Z,16E,19E)-21-[(Z)-{6-amino-2-[(E)-({10-[(Z)-{[(4E,7E,10Z,13E)-15-[(Z)-[(2E)-2-[(Z)-(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxybut-2-en-1-ylidene]amino]-12-(butan-2-yl)-5,8,11,14-tetrahydroxy-9-methylidene-6-(2-methylpropyl)-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl](hydroxy)methylidene}amino]-1,4-dihydroxy-9-methyl-11-oxo-3H,6H,7H,9H,10H,13H,14H,15H,15aH-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl}(hydroxy)methylidene)amino]-1-hydroxyhexylidene}amino]-5,8,11,14,17,20-hexahydroxy-15,22-dimethyl-12-(2-methylpropyl)-9-[2-(methylsulfanyl)ethyl]-1-thia-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-3-yl](hydroxy)methylidene}amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino]-1-hydroxy-4-(methylsulfanyl)butylidene}amino]-1-hydroxyhexylidene}amino]-3,6,12,15,21-pentahydroxy-14-[(1H-imidazol-5-yl)methyl]-4,8,20-trimethyl-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosa-2,5,12,15,21-pentaen-17-yl](hydroxy)methylidene}amino]-1,3-dihydroxypropylidene}amino]-1-hydroxy-3-methylpentylidene}amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino]-1-hydroxy-3-methylbutylidene}amino]-1-hydroxyprop-2-en-1-ylidene}amino]hexanoic acid
> <JCHEM_LOGP>
11.645992699999999
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.8909951059151893
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5067140523986273
> <JCHEM_POLAR_SURFACE_AREA>
1326.240000000001
> <JCHEM_REFRACTIVITY>
874.7302000000024
> <JCHEM_ROTATABLE_BOND_COUNT>
67
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{[(5E,12E,15Z,21E)-7-[(Z)-{6-amino-2-[(Z)-{2-[(Z)-{2-[(Z)-{[(4E,7Z,10Z,13Z,16E,19E)-21-[(Z)-{6-amino-2-[(E)-({10-[(Z)-{[(4E,7E,10Z,13E)-15-[(Z)-[(2E)-2-[(Z)-(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxybut-2-en-1-ylidene]amino]-5,8,11,14-tetrahydroxy-9-methylidene-6-(2-methylpropyl)-12-(sec-butyl)-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl](hydroxy)methylidene}amino]-1,4-dihydroxy-9-methyl-11-oxo-3H,6H,7H,9H,10H,13H,14H,15H,15aH-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl}(hydroxy)methylidene)amino]-1-hydroxyhexylidene}amino]-5,8,11,14,17,20-hexahydroxy-15,22-dimethyl-12-(2-methylpropyl)-9-[2-(methylsulfanyl)ethyl]-1-thia-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-3-yl](hydroxy)methylidene}amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino]-1-hydroxy-4-(methylsulfanyl)butylidene}amino]-1-hydroxyhexylidene}amino]-3,6,12,15,21-pentahydroxy-14-(3H-imidazol-4-ylmethyl)-4,8,20-trimethyl-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosa-2,5,12,15,21-pentaen-17-yl](hydroxy)methylidene}amino]-1,3-dihydroxypropylidene}amino]-1-hydroxy-3-methylpentylidene}amino]-1-hydroxy-3-(3H-imidazol-4-yl)propylidene}amino]-1-hydroxy-3-methylbutylidene}amino]-1-hydroxyprop-2-en-1-ylidene}amino]hexanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0333823 (Nisin A)HEADER PROTEIN 24-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-MAY-23 0 HETATM 1 C UNK 0 13.751 -29.169 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.732 -31.699 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.626 7.534 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.531 -22.366 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 14.958 -24.119 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.290 -24.097 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.379 -30.156 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.433 -28.455 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -11.850 10.199 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -10.144 8.148 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 10.714 -28.654 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.695 -31.185 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.104 4.499 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 12.278 -25.637 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -17.108 9.295 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.805 -32.114 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.112 -0.902 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 7.005 -17.895 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.919 -4.829 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 3.928 -1.328 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.244 -22.785 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 20.342 -18.002 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 11.062 -10.997 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.214 -27.725 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.195 -30.256 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.810 6.549 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 7.050 -22.623 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.732 -10.152 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.973 -21.713 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -19.596 15.899 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.393 -10.912 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 1.634 -22.472 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -21.041 16.432 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.130 -22.091 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 1.745 -8.612 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.986 -20.173 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -19.335 14.382 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.775 -20.592 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 16.334 -18.740 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 7.067 -10.195 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.380 -12.452 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 1.621 -24.012 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -21.302 17.950 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.815 -22.891 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 17.674 -17.980 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 8.394 -10.976 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.642 -21.798 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.933 -27.526 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 4.029 4.481 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -11.991 3.143 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 5.690 -15.574 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.882 6.506 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -14.716 2.821 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 8.296 -23.295 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 13.704 -14.098 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.966 -16.596 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.950 -0.506 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 2.586 -25.925 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.531 -24.224 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 9.685 -16.376 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 1.695 -18.250 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.453 -1.145 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 1.763 -0.613 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 7.961 5.133 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -15.392 5.219 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 13.630 -23.338 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.915 -28.713 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -11.589 8.681 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 11.696 -27.468 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 2.677 -29.998 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -5.549 5.032 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 10.950 -24.857 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -15.924 10.280 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.342 -30.670 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 7.606 -1.224 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 8.333 -18.676 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 2.928 -3.666 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 2.753 -0.332 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 1.342 -21.056 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 5.471 5.022 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -13.435 3.676 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 7.586 -24.066 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 3.084 -7.853 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 4.326 -19.413 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 15.007 -17.959 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 5.727 -10.954 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -17.890 13.849 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 12.315 -21.018 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -2.415 -27.783 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 3.776 2.962 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -10.807 4.128 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 7.030 -14.815 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -4.766 0.478 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 4.104 -26.182 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -0.451 -25.411 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 2.204 -16.797 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 11.025 -15.617 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -0.693 0.397 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 2.113 0.918 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -3.240 -20.467 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 5.678 -17.114 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 8.283 -24.835 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 12.377 -13.318 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -0.287 -16.739 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 11.159 -26.024 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -12.773 7.696 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 2.140 -28.555 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -6.733 4.047 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 8.320 -20.215 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 4.449 -4.014 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 3.488 1.353 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -0.185 -20.860 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 10.963 -23.317 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -16.185 11.798 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -2.860 -30.413 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 6.638 0.027 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 15.019 -16.419 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 6.604 -25.253 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 4.400 -10.174 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 5.653 -20.194 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 3.097 -6.313 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 13.655 -20.258 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 -2.951 -26.340 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 2.199 2.114 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 7.042 -13.275 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 -11.067 5.646 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 -5.027 1.996 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 3.680 -16.355 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 9.697 -14.836 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 3.829 0.429 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 -2.138 0.930 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 4.641 -27.626 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 -0.988 -23.967 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 -2.306 -19.242 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 9.641 -25.767 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 6.980 -20.975 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 -14.218 8.229 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 1.158 -29.741 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 -8.178 4.580 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 5.980 -3.689 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 2.711 2.993 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 -1.119 -22.084 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 -16.706 14.833 0.000 0.00 0.00 C+0 HETATM 144 N UNK 0 -0.960 -13.211 0.000 0.00 0.00 N+0 HETATM 145 N UNK 0 0.281 -24.771 0.000 0.00 0.00 N+0 HETATM 146 N UNK 0 -22.746 18.483 0.000 0.00 0.00 N+0 HETATM 147 N UNK 0 6.293 -18.526 0.000 0.00 0.00 N+0 HETATM 148 N UNK 0 12.141 -24.838 0.000 0.00 0.00 N+0 HETATM 149 N UNK 0 7.420 6.575 0.000 0.00 0.00 N+0 HETATM 150 N UNK 0 -15.925 3.774 0.000 0.00 0.00 N+0 HETATM 151 N UNK 0 13.692 -15.638 0.000 0.00 0.00 N+0 HETATM 152 N UNK 0 -2.900 -17.821 0.000 0.00 0.00 N+0 HETATM 153 N UNK 0 6.968 -22.515 0.000 0.00 0.00 N+0 HETATM 154 N UNK 0 6.756 4.173 0.000 0.00 0.00 N+0 HETATM 155 N UNK 0 -13.853 5.158 0.000 0.00 0.00 N+0 HETATM 156 N UNK 0 9.611 -25.616 0.000 0.00 0.00 N+0 HETATM 157 N UNK 0 -14.479 9.747 0.000 0.00 0.00 N+0 HETATM 158 N UNK 0 -0.360 -29.484 0.000 0.00 0.00 N+0 HETATM 159 N UNK 0 7.236 -2.757 0.000 0.00 0.00 N+0 HETATM 160 N UNK 0 0.980 -15.863 0.000 0.00 0.00 N+0 HETATM 161 N UNK 0 11.037 -14.077 0.000 0.00 0.00 N+0 HETATM 162 N UNK 0 9.105 -24.324 0.000 0.00 0.00 N+0 HETATM 163 N UNK 0 4.412 -8.634 0.000 0.00 0.00 N+0 HETATM 164 N UNK 0 4.800 -17.411 0.000 0.00 0.00 N+0 HETATM 165 N UNK 0 13.667 -18.718 0.000 0.00 0.00 N+0 HETATM 166 N UNK 0 5.715 -12.494 0.000 0.00 0.00 N+0 HETATM 167 N UNK 0 -17.629 12.331 0.000 0.00 0.00 N+0 HETATM 168 N UNK 0 12.303 -22.557 0.000 0.00 0.00 N+0 HETATM 169 N UNK 0 -3.397 -28.970 0.000 0.00 0.00 N+0 HETATM 170 N UNK 0 4.820 1.836 0.000 0.00 0.00 N+0 HETATM 171 N UNK 0 8.357 -15.596 0.000 0.00 0.00 N+0 HETATM 172 N UNK 0 -9.362 3.595 0.000 0.00 0.00 N+0 HETATM 173 N UNK 0 -3.322 -0.055 0.000 0.00 0.00 N+0 HETATM 174 N UNK 0 5.086 -24.996 0.000 0.00 0.00 N+0 HETATM 175 N UNK 0 -1.969 -25.153 0.000 0.00 0.00 N+0 HETATM 176 N UNK 0 0.540 1.457 0.000 0.00 0.00 N+0 HETATM 177 N UNK 0 1.229 2.487 0.000 0.00 0.00 N+0 HETATM 178 N UNK 0 -12.512 6.179 0.000 0.00 0.00 N+0 HETATM 179 N UNK 0 -6.472 2.529 0.000 0.00 0.00 N+0 HETATM 180 N UNK 0 3.659 -28.812 0.000 0.00 0.00 N+0 HETATM 181 N UNK 0 5.129 0.559 0.000 0.00 0.00 N+0 HETATM 182 N UNK 0 6.993 -19.435 0.000 0.00 0.00 N+0 HETATM 183 N UNK 0 4.437 -5.554 0.000 0.00 0.00 N+0 HETATM 184 N UNK 0 0.408 -22.281 0.000 0.00 0.00 N+0 HETATM 185 N UNK 0 -2.647 -21.888 0.000 0.00 0.00 N+0 HETATM 186 O UNK 0 -7.395 0.027 0.000 0.00 0.00 O+0 HETATM 187 O UNK 0 4.338 -17.873 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 6.943 -25.595 0.000 0.00 0.00 O+0 HETATM 189 O UNK 0 12.389 -11.778 0.000 0.00 0.00 O+0 HETATM 190 O UNK 0 0.110 -18.227 0.000 0.00 0.00 O+0 HETATM 191 O UNK 0 9.635 -22.536 0.000 0.00 0.00 O+0 HETATM 192 O UNK 0 -15.001 12.783 0.000 0.00 0.00 O+0 HETATM 193 O UNK 0 -3.842 -31.600 0.000 0.00 0.00 O+0 HETATM 194 O UNK 0 7.540 1.275 0.000 0.00 0.00 O+0 HETATM 195 O UNK 0 16.359 -15.660 0.000 0.00 0.00 O+0 HETATM 196 O UNK 0 7.141 -26.696 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 3.060 -10.933 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 5.641 -21.734 0.000 0.00 0.00 O+0 HETATM 199 O UNK 0 1.769 -5.532 0.000 0.00 0.00 O+0 HETATM 200 O UNK 0 14.982 -21.039 0.000 0.00 0.00 O+0 HETATM 201 O UNK 0 -4.470 -26.083 0.000 0.00 0.00 O+0 HETATM 202 O UNK 0 2.848 0.718 0.000 0.00 0.00 O+0 HETATM 203 O UNK 0 8.382 -12.516 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 -9.883 6.631 0.000 0.00 0.00 O+0 HETATM 205 O UNK 0 -3.843 2.981 0.000 0.00 0.00 O+0 HETATM 206 O UNK 0 4.035 -14.856 0.000 0.00 0.00 O+0 HETATM 207 O UNK 0 9.709 -13.296 0.000 0.00 0.00 O+0 HETATM 208 O UNK 0 4.343 -1.022 0.000 0.00 0.00 O+0 HETATM 209 O UNK 0 -2.398 2.448 0.000 0.00 0.00 O+0 HETATM 210 O UNK 0 6.159 -27.883 0.000 0.00 0.00 O+0 HETATM 211 O UNK 0 -2.506 -23.710 0.000 0.00 0.00 O+0 HETATM 212 O UNK 0 -0.779 -19.439 0.000 0.00 0.00 O+0 HETATM 213 O UNK 0 8.659 -26.954 0.000 0.00 0.00 O+0 HETATM 214 O UNK 0 5.448 -21.123 0.000 0.00 0.00 O+0 HETATM 215 O UNK 0 -15.402 7.245 0.000 0.00 0.00 O+0 HETATM 216 O UNK 0 1.695 -31.185 0.000 0.00 0.00 O+0 HETATM 217 O UNK 0 -8.439 6.098 0.000 0.00 0.00 O+0 HETATM 218 O UNK 0 6.613 -5.093 0.000 0.00 0.00 O+0 HETATM 219 O UNK 0 3.310 4.411 0.000 0.00 0.00 O+0 HETATM 220 O UNK 0 -0.526 -23.505 0.000 0.00 0.00 O+0 HETATM 221 O UNK 0 -15.261 14.300 0.000 0.00 0.00 O+0 HETATM 222 O UNK 0 -16.967 16.351 0.000 0.00 0.00 O+0 HETATM 223 S UNK 0 19.002 -18.761 0.000 0.00 0.00 S+0 HETATM 224 S UNK 0 9.734 -10.216 0.000 0.00 0.00 S+0 HETATM 225 S UNK 0 2.049 -24.481 0.000 0.00 0.00 S+0 HETATM 226 S UNK 0 9.672 -17.916 0.000 0.00 0.00 S+0 HETATM 227 S UNK 0 1.133 -1.383 0.000 0.00 0.00 S+0 HETATM 228 S UNK 0 2.360 -2.186 0.000 0.00 0.00 S+0 HETATM 229 S UNK 0 2.276 -19.831 0.000 0.00 0.00 S+0 HETATM 230 H UNK 0 8.060 -23.785 0.000 0.00 0.00 H+0 CONECT 1 24 CONECT 2 25 CONECT 3 26 CONECT 4 27 CONECT 5 66 CONECT 6 66 CONECT 7 67 CONECT 8 67 CONECT 9 68 CONECT 10 68 CONECT 11 69 CONECT 12 70 CONECT 13 71 CONECT 14 72 CONECT 15 73 CONECT 16 74 CONECT 17 75 CONECT 18 76 CONECT 19 77 CONECT 20 78 CONECT 21 79 CONECT 22 223 CONECT 23 224 CONECT 24 1 69 CONECT 25 2 70 CONECT 26 3 71 CONECT 27 4 230 82 CONECT 28 31 35 CONECT 29 32 36 CONECT 30 33 37 CONECT 31 28 41 CONECT 32 29 42 CONECT 33 30 43 CONECT 34 38 44 CONECT 35 28 83 CONECT 36 29 84 CONECT 37 30 87 CONECT 38 34 100 CONECT 39 45 85 CONECT 40 46 86 CONECT 41 31 144 CONECT 42 32 145 CONECT 43 33 146 CONECT 44 34 185 CONECT 45 39 223 CONECT 46 40 224 CONECT 47 66 88 CONECT 48 67 89 CONECT 49 80 90 CONECT 50 81 91 CONECT 51 92 101 CONECT 52 80 149 CONECT 53 81 150 CONECT 54 102 153 CONECT 55 103 151 CONECT 56 104 152 CONECT 57 93 186 CONECT 58 94 225 CONECT 59 95 225 CONECT 60 97 226 CONECT 61 96 229 CONECT 62 98 227 CONECT 63 99 228 CONECT 64 149 154 CONECT 65 150 155 CONECT 66 5 6 47 CONECT 67 7 8 48 CONECT 68 9 10 106 CONECT 69 11 24 105 CONECT 70 12 25 107 CONECT 71 13 26 108 CONECT 72 14 113 156 CONECT 73 15 114 157 CONECT 74 16 115 158 CONECT 75 17 116 159 CONECT 76 18 109 226 CONECT 77 19 110 228 CONECT 78 20 111 227 CONECT 79 21 112 229 CONECT 80 49 52 154 CONECT 81 50 53 155 CONECT 82 27 118 162 CONECT 83 35 121 163 CONECT 84 36 120 164 CONECT 85 39 117 165 CONECT 86 40 119 166 CONECT 87 37 143 167 CONECT 88 47 122 168 CONECT 89 48 123 169 CONECT 90 49 124 170 CONECT 91 50 126 172 CONECT 92 51 125 171 CONECT 93 57 127 173 CONECT 94 58 132 174 CONECT 95 59 133 175 CONECT 96 61 128 160 CONECT 97 60 129 161 CONECT 98 62 131 176 CONECT 99 63 130 177 CONECT 100 38 134 185 CONECT 101 51 147 187 CONECT 102 54 156 188 CONECT 103 55 161 189 CONECT 104 56 160 190 CONECT 105 69 135 148 CONECT 106 68 137 178 CONECT 107 70 138 180 CONECT 108 71 139 179 CONECT 109 76 136 182 CONECT 110 77 140 183 CONECT 111 78 141 181 CONECT 112 79 142 184 CONECT 113 72 168 191 CONECT 114 73 167 192 CONECT 115 74 169 193 CONECT 116 75 181 194 CONECT 117 85 151 195 CONECT 118 82 174 196 CONECT 119 86 163 197 CONECT 120 84 182 198 CONECT 121 83 183 199 CONECT 122 88 165 200 CONECT 123 89 175 201 CONECT 124 90 176 202 CONECT 125 92 166 203 CONECT 126 91 178 204 CONECT 127 93 179 205 CONECT 128 96 164 206 CONECT 129 97 171 207 CONECT 130 99 170 208 CONECT 131 98 173 209 CONECT 132 94 180 210 CONECT 133 95 184 211 CONECT 134 100 152 212 CONECT 135 105 162 213 CONECT 136 109 153 214 CONECT 137 106 157 215 CONECT 138 107 158 216 CONECT 139 108 172 217 CONECT 140 110 159 218 CONECT 141 111 177 219 CONECT 142 112 185 220 CONECT 143 87 221 222 CONECT 144 41 CONECT 145 42 CONECT 146 43 CONECT 147 101 CONECT 148 105 CONECT 149 52 64 CONECT 150 53 65 CONECT 151 55 117 CONECT 152 56 134 CONECT 153 54 136 CONECT 154 64 80 CONECT 155 65 81 CONECT 156 72 102 CONECT 157 73 137 CONECT 158 74 138 CONECT 159 75 140 CONECT 160 96 104 CONECT 161 97 103 CONECT 162 82 135 CONECT 163 83 119 CONECT 164 84 128 CONECT 165 85 122 CONECT 166 86 125 CONECT 167 87 114 CONECT 168 88 113 CONECT 169 89 115 CONECT 170 90 130 CONECT 171 92 129 CONECT 172 91 139 CONECT 173 93 131 CONECT 174 94 118 CONECT 175 95 123 CONECT 176 98 124 CONECT 177 99 141 CONECT 178 106 126 CONECT 179 108 127 CONECT 180 107 132 CONECT 181 111 116 CONECT 182 109 120 CONECT 183 110 121 CONECT 184 112 133 CONECT 185 44 100 142 CONECT 186 57 CONECT 187 101 CONECT 188 102 CONECT 189 103 CONECT 190 104 CONECT 191 113 CONECT 192 114 CONECT 193 115 CONECT 194 116 CONECT 195 117 CONECT 196 118 CONECT 197 119 CONECT 198 120 CONECT 199 121 CONECT 200 122 CONECT 201 123 CONECT 202 124 CONECT 203 125 CONECT 204 126 CONECT 205 127 CONECT 206 128 CONECT 207 129 CONECT 208 130 CONECT 209 131 CONECT 210 132 CONECT 211 133 CONECT 212 134 CONECT 213 135 CONECT 214 136 CONECT 215 137 CONECT 216 138 CONECT 217 139 CONECT 218 140 CONECT 219 141 CONECT 220 142 CONECT 221 143 CONECT 222 143 CONECT 223 22 45 CONECT 224 23 46 CONECT 225 58 59 CONECT 226 60 76 CONECT 227 62 78 CONECT 228 63 77 CONECT 229 61 79 CONECT 230 27 MASTER 0 0 0 0 0 0 0 0 230 0 474 0 END SMILES for NP0333823 (Nisin A)[H]\C(C)=C(/N=C(\O)C(N)C(C)CC)\C(\O)=N\C1CSCC(\N=C(O)/C(CC(C)C)\N=C(O)/C(=C)/N=C(O)/C(\N=C1\O)C(C)CC)C(\O)=N\C1C(C)SCC(\N=C(O)\C\N=C(O)\C2CCCN2C1=O)C(\O)=N/C(CCCCN)C(\O)=N\C1C(C)SCC(\N=C(O)/C\N=C(O)\C(CCSC)\N=C(O)\C(CC(C)C)\N=C(O)\C(C)\N=C(O)/C\N=C1\O)C(\O)=N\C(CC(O)=N)C(\O)=N\C(CCSC)C(\O)=N\C(CCCCN)C(\O)=N\C1C(C)SCC2N=C(O)C(N=C(O)C(C)\N=C1\O)C(C)SCC(\N=C(O)\C(CC1=CN=CN1)\N=C2\O)C(\O)=N\C(CO)C(\O)=N\C(C(C)CC)C(\O)=N\C(CC1=CN=CN1)C(\O)=N\C(C(C)C)C(\O)=N\C(=C)C(\O)=N\C(CCCCN)C(O)=O INCHI for NP0333823 (Nisin A)InChI=1/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/b82-27+ 3D Structure for NP0333823 (Nisin A) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C143H230N42O37S7 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3354.0900 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3351.54520 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-amino-2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{[(5E,12E,15Z,21E)-7-[(Z)-{6-amino-2-[(Z)-{2-[(Z)-{2-[(Z)-{[(4E,7Z,10Z,13Z,16E,19E)-21-[(Z)-{6-amino-2-[(E)-({10-[(Z)-{[(4E,7E,10Z,13E)-15-[(Z)-[(2E)-2-[(Z)-(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxybut-2-en-1-ylidene]amino]-12-(butan-2-yl)-5,8,11,14-tetrahydroxy-9-methylidene-6-(2-methylpropyl)-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl](hydroxy)methylidene}amino]-1,4-dihydroxy-9-methyl-11-oxo-3H,6H,7H,9H,10H,13H,14H,15H,15aH-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl}(hydroxy)methylidene)amino]-1-hydroxyhexylidene}amino]-5,8,11,14,17,20-hexahydroxy-15,22-dimethyl-12-(2-methylpropyl)-9-[2-(methylsulfanyl)ethyl]-1-thia-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-3-yl](hydroxy)methylidene}amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino]-1-hydroxy-4-(methylsulfanyl)butylidene}amino]-1-hydroxyhexylidene}amino]-3,6,12,15,21-pentahydroxy-14-[(1H-imidazol-5-yl)methyl]-4,8,20-trimethyl-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosa-2,5,12,15,21-pentaen-17-yl](hydroxy)methylidene}amino]-1,3-dihydroxypropylidene}amino]-1-hydroxy-3-methylpentylidene}amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene}amino]-1-hydroxy-3-methylbutylidene}amino]-1-hydroxyprop-2-en-1-ylidene}amino]hexanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-amino-2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{[(5E,12E,15Z,21E)-7-[(Z)-{6-amino-2-[(Z)-{2-[(Z)-{2-[(Z)-{[(4E,7Z,10Z,13Z,16E,19E)-21-[(Z)-{6-amino-2-[(E)-({10-[(Z)-{[(4E,7E,10Z,13E)-15-[(Z)-[(2E)-2-[(Z)-(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxybut-2-en-1-ylidene]amino]-5,8,11,14-tetrahydroxy-9-methylidene-6-(2-methylpropyl)-12-(sec-butyl)-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl](hydroxy)methylidene}amino]-1,4-dihydroxy-9-methyl-11-oxo-3H,6H,7H,9H,10H,13H,14H,15H,15aH-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl}(hydroxy)methylidene)amino]-1-hydroxyhexylidene}amino]-5,8,11,14,17,20-hexahydroxy-15,22-dimethyl-12-(2-methylpropyl)-9-[2-(methylsulfanyl)ethyl]-1-thia-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-3-yl](hydroxy)methylidene}amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino]-1-hydroxy-4-(methylsulfanyl)butylidene}amino]-1-hydroxyhexylidene}amino]-3,6,12,15,21-pentahydroxy-14-(3H-imidazol-4-ylmethyl)-4,8,20-trimethyl-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosa-2,5,12,15,21-pentaen-17-yl](hydroxy)methylidene}amino]-1,3-dihydroxypropylidene}amino]-1-hydroxy-3-methylpentylidene}amino]-1-hydroxy-3-(3H-imidazol-4-yl)propylidene}amino]-1-hydroxy-3-methylbutylidene}amino]-1-hydroxyprop-2-en-1-ylidene}amino]hexanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C(C)=C(/N=C(\O)C(N)C(C)CC)\C(\O)=N\C1CSCC(\N=C(O)/C(CC(C)C)\N=C(O)/C(=C)/N=C(O)/C(\N=C1\O)C(C)CC)C(\O)=N\C1C(C)SCC(\N=C(O)\C\N=C(O)\C2CCCN2C1=O)C(\O)=N/C(CCCCN)C(\O)=N\C1C(C)SCC(\N=C(O)/C\N=C(O)\C(CCSC)\N=C(O)\C(CC(C)C)\N=C(O)\C(C)\N=C(O)/C\N=C1\O)C(\O)=N\C(CC(O)=N)C(\O)=N\C(CCSC)C(\O)=N\C(CCCCN)C(\O)=N\C1C(C)SCC2N=C(O)C(N=C(O)C(C)\N=C1\O)C(C)SCC(\N=C(O)\C(CC1=CN=CN1)\N=C2\O)C(\O)=N\C(CO)C(\O)=N\C(C(C)CC)C(\O)=N\C(CC1=CN=CN1)C(\O)=N\C(C(C)C)C(\O)=N\C(=C)C(\O)=N\C(CCCCN)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/b82-27+ | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NVNLLIYOARQCIX-JADBQDFBNA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | ||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | ||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | ||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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