Showing NP-Card for CMTI-I (NP0085578)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:05:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:05:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085578 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CMTI-I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CMTI-I is found in Cucurbita maxima . CMTI-I was first documented in 2003 (PMID: 14550276). Based on a literature review very few articles have been published on Cmti-III. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085578 (CMTI-I)
Mrv1652304292208052D
222224 0 0 1 0 999 V2000
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202203 1 0 0 0 0
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212220 1 1 0 0 0
211221 2 0 0 0 0
205222 2 0 0 0 0
M END
3D MOL for NP0085578 (CMTI-I)
RDKit 3D
443445 0 0 0 0 0 0 0 0999 V2000
8.0307 -9.6727 6.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0085578 (CMTI-I)
Mrv1652304292208052D
222224 0 0 1 0 999 V2000
45.3937 -8.1774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46.0212 -8.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.8713 -9.5241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46.4394 -10.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.0461 -10.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.2349 -10.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.1268 -9.8797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
44.4016 -9.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.6984 -9.9177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42.9732 -9.5244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
42.2699 -9.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5447 -9.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40.8415 -9.9938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
40.1163 -9.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4131 -10.0319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.6878 -9.6386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0085578
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C134H221N39O42S7/c1-15-68(12)105(172-116(199)76(26-21-42-144-134(140)141)156-128(211)95-27-22-43-173(95)132(215)94(61-221)169-130(213)103(66(8)9)170-107(190)73(137)23-20-41-143-133(138)139)131(214)162-83(47-65(6)7)119(202)155-80(38-44-222-14)115(198)153-79(34-37-99(181)182)114(197)165-90(57-217)124(207)152-74(24-16-18-39-135)110(193)151-75(25-17-19-40-136)111(194)160-86(50-100(183)184)121(204)163-88(55-174)123(206)161-87(51-101(185)186)122(205)167-91(58-218)125(208)157-81(45-63(2)3)117(200)148-69(13)106(189)150-77(32-35-97(177)178)113(196)166-93(60-220)127(210)171-104(67(10)11)129(212)168-92(59-219)126(209)158-82(46-64(4)5)118(201)154-78(33-36-98(179)180)112(195)159-85(49-71-52-142-62-147-71)108(191)145-53-96(176)149-84(48-70-28-30-72(175)31-29-70)120(203)164-89(56-216)109(192)146-54-102(187)188/h28-31,52,62-69,73-95,103-105,174-175,216-221H,15-27,32-51,53-61,135-137H2,1-14H3,(H,142,147)(H,145,191)(H,146,192)(H,148,200)(H,149,176)(H,150,189)(H,151,193)(H,152,207)(H,153,198)(H,154,201)(H,155,202)(H,156,211)(H,157,208)(H,158,209)(H,159,195)(H,160,194)(H,161,206)(H,162,214)(H,163,204)(H,164,203)(H,165,197)(H,166,196)(H,167,205)(H,168,212)(H,169,213)(H,170,190)(H,171,210)(H,172,199)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H4,138,139,143)(H4,140,141,144)/t68-,69-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,103-,104-,105-/m0/s1
> <INCHI_KEY>
OITUEZVAARHZKE-POZKEQNDSA-N
> <FORMULA>
C134H221N39O42S7
> <MOLECULAR_WEIGHT>
3274.89
> <EXACT_MASS>
3272.44013053
> <JCHEM_ACCEPTOR_COUNT>
52
> <JCHEM_ATOM_COUNT>
443
> <JCHEM_AVERAGE_POLARIZABILITY>
335.96501253974554
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
51
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <ALOGPS_LOGP>
-0.62
> <JCHEM_LOGP>
-17.278813782442064
> <ALOGPS_LOGS>
-5.46
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.091005815088336
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7052972452334054
> <JCHEM_PKA_STRONGEST_BASIC>
12.24885909616095
> <JCHEM_POLAR_SURFACE_AREA>
1300.8100000000002
> <JCHEM_REFRACTIVITY>
831.2042000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
109
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e-02 g/l
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085578 (CMTI-I)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 84.735 -15.264 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 85.906 -16.264 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 85.626 -17.778 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 86.687 -18.895 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 85.953 -20.249 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 84.438 -19.969 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 84.237 -18.442 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 82.883 -17.708 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 81.570 -18.513 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 80.217 -17.779 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 78.904 -18.584 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 77.550 -17.850 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 76.237 -18.655 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 74.884 -17.921 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 73.571 -18.726 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 72.217 -17.992 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 70.905 -18.797 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 69.551 -18.063 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 68.238 -18.868 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 66.884 -18.134 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 65.572 -18.939 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 64.218 -18.205 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 62.905 -19.010 0.000 0.00 0.00 C+0 HETATM 24 N UNK 0 61.552 -18.276 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 60.239 -19.081 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 58.885 -18.347 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 57.573 -19.153 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 56.219 -18.418 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 54.906 -19.224 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 53.552 -18.489 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 52.240 -19.295 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 50.886 -18.560 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 49.573 -19.366 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 48.220 -18.631 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 46.907 -19.437 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 45.553 -18.703 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 44.241 -19.508 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 42.887 -18.774 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 41.574 -19.579 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 40.220 -18.845 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 38.908 -19.650 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 37.554 -18.916 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 36.241 -19.721 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 34.888 -18.987 0.000 0.00 0.00 C+0 HETATM 45 N UNK 0 33.575 -19.792 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 32.221 -19.058 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 30.908 -19.863 0.000 0.00 0.00 C+0 HETATM 48 N UNK 0 29.555 -19.129 0.000 0.00 0.00 N+0 HETATM 49 C UNK 0 28.242 -19.934 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 26.888 -19.200 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 25.576 -20.005 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 24.222 -19.271 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 22.909 -20.076 0.000 0.00 0.00 C+0 HETATM 54 N UNK 0 21.555 -19.342 0.000 0.00 0.00 N+0 HETATM 55 C UNK 0 20.243 -20.147 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 18.889 -19.413 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 17.576 -20.218 0.000 0.00 0.00 N+0 HETATM 58 C UNK 0 16.223 -19.484 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 14.910 -20.289 0.000 0.00 0.00 C+0 HETATM 60 N UNK 0 13.556 -19.555 0.000 0.00 0.00 N+0 HETATM 61 C UNK 0 12.244 -20.360 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 10.890 -19.626 0.000 0.00 0.00 C+0 HETATM 63 N UNK 0 9.577 -20.431 0.000 0.00 0.00 N+0 HETATM 64 C UNK 0 8.223 -19.697 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 6.911 -20.503 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 5.557 -19.768 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 4.244 -20.574 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 2.891 -19.839 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 1.578 -20.645 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 0.224 -19.910 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.088 -20.716 0.000 0.00 0.00 C+0 HETATM 72 N UNK 0 -2.442 -19.981 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 -3.755 -20.787 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.109 -20.053 0.000 0.00 0.00 C+0 HETATM 75 N UNK 0 -6.421 -20.858 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 -7.775 -20.124 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -7.816 -18.584 0.000 0.00 0.00 C+0 HETATM 78 N UNK 0 -6.503 -17.779 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 -6.544 -16.239 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -5.232 -15.434 0.000 0.00 0.00 C+0 HETATM 81 N UNK 0 -5.273 -13.895 0.000 0.00 0.00 N+0 HETATM 82 C UNK 0 -3.960 -13.089 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -2.688 -10.745 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -5.355 -10.816 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -3.878 -16.168 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 -7.898 -15.505 0.000 0.00 0.00 C+0 HETATM 88 S UNK 0 -7.939 -13.966 0.000 0.00 0.00 S+0 HETATM 89 O UNK 0 -9.170 -17.850 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -9.088 -20.929 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -9.047 -22.468 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -7.693 -23.202 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -7.652 -24.742 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -8.965 -25.547 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -10.318 -24.813 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -10.359 -23.274 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 -8.924 -27.087 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -5.150 -18.513 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -1.047 -22.255 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 0.183 -18.371 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -1.171 -17.637 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -2.560 -18.300 0.000 0.00 0.00 C+0 HETATM 103 N UNK 0 -3.621 -17.184 0.000 0.00 0.00 N+0 HETATM 104 C UNK 0 -2.887 -15.830 0.000 0.00 0.00 C+0 HETATM 105 N UNK 0 -1.372 -16.110 0.000 0.00 0.00 N+0 HETATM 106 O UNK 0 2.850 -18.300 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 4.285 -22.113 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 2.973 -22.918 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 3.014 -24.458 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 4.367 -25.192 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 1.701 -25.263 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 6.952 -22.042 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 8.182 -18.158 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 6.829 -17.424 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 5.516 -18.229 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 6.788 -15.884 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 10.849 -18.087 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 12.285 -21.900 0.000 0.00 0.00 C+0 HETATM 119 S UNK 0 10.972 -22.705 0.000 0.00 0.00 S+0 HETATM 120 O UNK 0 14.951 -21.829 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 16.182 -17.945 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 14.828 -17.210 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 17.494 -17.139 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 18.848 -17.874 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 20.284 -21.687 0.000 0.00 0.00 C+0 HETATM 126 S UNK 0 18.971 -22.492 0.000 0.00 0.00 S+0 HETATM 127 O UNK 0 22.950 -21.616 0.000 0.00 0.00 O+0 HETATM 128 C UNK 0 24.181 -17.731 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 22.827 -16.997 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 22.786 -15.458 0.000 0.00 0.00 C+0 HETATM 131 O UNK 0 24.099 -14.653 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 21.432 -14.724 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 26.847 -17.660 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 28.283 -21.474 0.000 0.00 0.00 C+0 HETATM 135 O UNK 0 30.949 -21.403 0.000 0.00 0.00 O+0 HETATM 136 C UNK 0 32.180 -17.518 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 30.826 -16.784 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 29.514 -17.589 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 30.785 -15.245 0.000 0.00 0.00 C+0 HETATM 140 O UNK 0 34.847 -17.447 0.000 0.00 0.00 O+0 HETATM 141 C UNK 0 36.282 -21.260 0.000 0.00 0.00 C+0 HETATM 142 S UNK 0 34.970 -22.066 0.000 0.00 0.00 S+0 HETATM 143 O UNK 0 38.949 -21.189 0.000 0.00 0.00 O+0 HETATM 144 C UNK 0 40.179 -17.305 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 38.826 -16.571 0.000 0.00 0.00 C+0 HETATM 146 O UNK 0 37.513 -17.376 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 38.785 -15.032 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 42.846 -17.234 0.000 0.00 0.00 O+0 HETATM 149 C UNK 0 44.282 -21.047 0.000 0.00 0.00 C+0 HETATM 150 O UNK 0 42.969 -21.852 0.000 0.00 0.00 O+0 HETATM 151 O UNK 0 46.948 -20.976 0.000 0.00 0.00 O+0 HETATM 152 C UNK 0 48.179 -17.092 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 46.825 -16.358 0.000 0.00 0.00 C+0 HETATM 154 O UNK 0 45.512 -17.163 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 46.784 -14.818 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 50.845 -17.021 0.000 0.00 0.00 O+0 HETATM 157 C UNK 0 52.281 -20.834 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 53.634 -21.568 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 53.676 -23.108 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 55.029 -23.842 0.000 0.00 0.00 C+0 HETATM 161 N UNK 0 55.070 -25.381 0.000 0.00 0.00 N+0 HETATM 162 O UNK 0 54.947 -20.763 0.000 0.00 0.00 O+0 HETATM 163 C UNK 0 56.178 -16.879 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 54.824 -16.145 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 54.783 -14.605 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 53.429 -13.871 0.000 0.00 0.00 C+0 HETATM 167 N UNK 0 53.388 -12.332 0.000 0.00 0.00 N+0 HETATM 168 O UNK 0 58.844 -16.808 0.000 0.00 0.00 O+0 HETATM 169 C UNK 0 60.280 -20.621 0.000 0.00 0.00 C+0 HETATM 170 S UNK 0 58.967 -21.426 0.000 0.00 0.00 S+0 HETATM 171 O UNK 0 62.946 -20.550 0.000 0.00 0.00 O+0 HETATM 172 C UNK 0 64.177 -16.666 0.000 0.00 0.00 C+0 HETATM 173 C UNK 0 62.823 -15.932 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 62.782 -14.392 0.000 0.00 0.00 C+0 HETATM 175 O UNK 0 64.095 -13.587 0.000 0.00 0.00 O+0 HETATM 176 O UNK 0 61.429 -13.658 0.000 0.00 0.00 O+0 HETATM 177 O UNK 0 66.843 -16.595 0.000 0.00 0.00 O+0 HETATM 178 C UNK 0 68.279 -20.408 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 66.967 -21.213 0.000 0.00 0.00 C+0 HETATM 180 S UNK 0 67.008 -22.752 0.000 0.00 0.00 S+0 HETATM 181 C UNK 0 65.695 -23.558 0.000 0.00 0.00 C+0 HETATM 182 O UNK 0 70.946 -20.337 0.000 0.00 0.00 O+0 HETATM 183 C UNK 0 72.176 -16.453 0.000 0.00 0.00 C+0 HETATM 184 C UNK 0 70.823 -15.718 0.000 0.00 0.00 C+0 HETATM 185 C UNK 0 69.510 -16.524 0.000 0.00 0.00 C+0 HETATM 186 C UNK 0 70.782 -14.179 0.000 0.00 0.00 C+0 HETATM 187 O UNK 0 74.843 -16.382 0.000 0.00 0.00 O+0 HETATM 188 C UNK 0 76.278 -20.195 0.000 0.00 0.00 C+0 HETATM 189 C UNK 0 74.966 -21.000 0.000 0.00 0.00 C+0 HETATM 190 C UNK 0 73.612 -20.266 0.000 0.00 0.00 C+0 HETATM 191 C UNK 0 77.632 -20.929 0.000 0.00 0.00 C+0 HETATM 192 O UNK 0 78.945 -20.124 0.000 0.00 0.00 O+0 HETATM 193 C UNK 0 80.176 -16.239 0.000 0.00 0.00 C+0 HETATM 194 C UNK 0 81.488 -15.434 0.000 0.00 0.00 C+0 HETATM 195 C UNK 0 81.447 -13.895 0.000 0.00 0.00 C+0 HETATM 196 N UNK 0 82.760 -13.089 0.000 0.00 0.00 N+0 HETATM 197 C UNK 0 82.719 -11.550 0.000 0.00 0.00 C+0 HETATM 198 N UNK 0 81.365 -10.816 0.000 0.00 0.00 N+0 HETATM 199 N UNK 0 84.032 -10.745 0.000 0.00 0.00 N+0 HETATM 200 O UNK 0 82.842 -16.168 0.000 0.00 0.00 O+0 HETATM 201 C UNK 0 87.358 -15.749 0.000 0.00 0.00 C+0 HETATM 202 C UNK 0 88.529 -16.749 0.000 0.00 0.00 C+0 HETATM 203 S UNK 0 88.249 -18.263 0.000 0.00 0.00 S+0 HETATM 204 N UNK 0 87.638 -14.235 0.000 0.00 0.00 N+0 HETATM 205 C UNK 0 86.466 -13.235 0.000 0.00 0.00 C+0 HETATM 206 C UNK 0 86.746 -11.721 0.000 0.00 0.00 C+0 HETATM 207 C UNK 0 88.198 -11.206 0.000 0.00 0.00 C+0 HETATM 208 C UNK 0 88.478 -9.692 0.000 0.00 0.00 C+0 HETATM 209 C UNK 0 89.369 -12.206 0.000 0.00 0.00 C+0 HETATM 210 N UNK 0 85.575 -10.721 0.000 0.00 0.00 N+0 HETATM 211 C UNK 0 85.855 -9.207 0.000 0.00 0.00 C+0 HETATM 212 C UNK 0 84.683 -8.207 0.000 0.00 0.00 C+0 HETATM 213 C UNK 0 84.963 -6.693 0.000 0.00 0.00 C+0 HETATM 214 C UNK 0 83.792 -5.694 0.000 0.00 0.00 C+0 HETATM 215 C UNK 0 84.072 -4.179 0.000 0.00 0.00 C+0 HETATM 216 N UNK 0 82.900 -3.180 0.000 0.00 0.00 N+0 HETATM 217 C UNK 0 83.180 -1.665 0.000 0.00 0.00 C+0 HETATM 218 N UNK 0 82.008 -0.666 0.000 0.00 0.00 N+0 HETATM 219 N UNK 0 84.631 -1.150 0.000 0.00 0.00 N+0 HETATM 220 N UNK 0 83.232 -8.722 0.000 0.00 0.00 N+0 HETATM 221 O UNK 0 87.306 -8.692 0.000 0.00 0.00 O+0 HETATM 222 O UNK 0 85.015 -13.750 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 201 CONECT 3 2 4 7 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 3 8 CONECT 8 7 9 200 CONECT 9 8 10 CONECT 10 9 11 193 CONECT 11 10 12 192 CONECT 12 11 13 CONECT 13 12 14 188 CONECT 14 13 15 187 CONECT 15 14 16 CONECT 16 15 17 183 CONECT 17 16 18 182 CONECT 18 17 19 CONECT 19 18 20 178 CONECT 20 19 21 177 CONECT 21 20 22 CONECT 22 21 23 172 CONECT 23 22 24 171 CONECT 24 23 25 CONECT 25 24 26 169 CONECT 26 25 27 168 CONECT 27 26 28 CONECT 28 27 29 163 CONECT 29 28 30 162 CONECT 30 29 31 CONECT 31 30 32 157 CONECT 32 31 33 156 CONECT 33 32 34 CONECT 34 33 35 152 CONECT 35 34 36 151 CONECT 36 35 37 CONECT 37 36 38 149 CONECT 38 37 39 148 CONECT 39 38 40 CONECT 40 39 41 144 CONECT 41 40 42 143 CONECT 42 41 43 CONECT 43 42 44 141 CONECT 44 43 45 140 CONECT 45 44 46 CONECT 46 45 47 136 CONECT 47 46 48 135 CONECT 48 47 49 CONECT 49 48 50 134 CONECT 50 49 51 133 CONECT 51 50 52 CONECT 52 51 53 128 CONECT 53 52 54 127 CONECT 54 53 55 CONECT 55 54 56 125 CONECT 56 55 57 124 CONECT 57 56 58 CONECT 58 57 59 121 CONECT 59 58 60 120 CONECT 60 59 61 CONECT 61 60 62 118 CONECT 62 61 63 117 CONECT 63 62 64 CONECT 64 63 65 113 CONECT 65 64 66 112 CONECT 66 65 67 CONECT 67 66 68 107 CONECT 68 67 69 106 CONECT 69 68 70 CONECT 70 69 71 100 CONECT 71 70 72 99 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 98 CONECT 75 74 76 CONECT 76 75 77 90 CONECT 77 76 78 89 CONECT 78 77 79 CONECT 79 78 80 87 CONECT 80 79 81 86 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 CONECT 86 80 CONECT 87 79 88 CONECT 88 87 CONECT 89 77 CONECT 90 76 91 CONECT 91 90 92 96 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 97 CONECT 95 94 96 CONECT 96 95 91 CONECT 97 94 CONECT 98 74 CONECT 99 71 CONECT 100 70 101 CONECT 101 100 102 105 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 101 CONECT 106 68 CONECT 107 67 108 CONECT 108 107 109 CONECT 109 108 110 111 CONECT 110 109 CONECT 111 109 CONECT 112 65 CONECT 113 64 114 CONECT 114 113 115 116 CONECT 115 114 CONECT 116 114 CONECT 117 62 CONECT 118 61 119 CONECT 119 118 CONECT 120 59 CONECT 121 58 122 123 CONECT 122 121 CONECT 123 121 CONECT 124 56 CONECT 125 55 126 CONECT 126 125 CONECT 127 53 CONECT 128 52 129 CONECT 129 128 130 CONECT 130 129 131 132 CONECT 131 130 CONECT 132 130 CONECT 133 50 CONECT 134 49 CONECT 135 47 CONECT 136 46 137 CONECT 137 136 138 139 CONECT 138 137 CONECT 139 137 CONECT 140 44 CONECT 141 43 142 CONECT 142 141 CONECT 143 41 CONECT 144 40 145 CONECT 145 144 146 147 CONECT 146 145 CONECT 147 145 CONECT 148 38 CONECT 149 37 150 CONECT 150 149 CONECT 151 35 CONECT 152 34 153 CONECT 153 152 154 155 CONECT 154 153 CONECT 155 153 CONECT 156 32 CONECT 157 31 158 CONECT 158 157 159 CONECT 159 158 160 CONECT 160 159 161 CONECT 161 160 CONECT 162 29 CONECT 163 28 164 CONECT 164 163 165 CONECT 165 164 166 CONECT 166 165 167 CONECT 167 166 CONECT 168 26 CONECT 169 25 170 CONECT 170 169 CONECT 171 23 CONECT 172 22 173 CONECT 173 172 174 CONECT 174 173 175 176 CONECT 175 174 CONECT 176 174 CONECT 177 20 CONECT 178 19 179 CONECT 179 178 180 CONECT 180 179 181 CONECT 181 180 CONECT 182 17 CONECT 183 16 184 CONECT 184 183 185 186 CONECT 185 184 CONECT 186 184 CONECT 187 14 CONECT 188 13 189 191 CONECT 189 188 190 CONECT 190 189 CONECT 191 188 CONECT 192 11 CONECT 193 10 194 CONECT 194 193 195 CONECT 195 194 196 CONECT 196 195 197 CONECT 197 196 198 199 CONECT 198 197 CONECT 199 197 CONECT 200 8 CONECT 201 2 202 204 CONECT 202 201 203 CONECT 203 202 CONECT 204 201 205 CONECT 205 204 206 222 CONECT 206 205 207 210 CONECT 207 206 208 209 CONECT 208 207 CONECT 209 207 CONECT 210 206 211 CONECT 211 210 212 221 CONECT 212 211 213 220 CONECT 213 212 214 CONECT 214 213 215 CONECT 215 214 216 CONECT 216 215 217 CONECT 217 216 218 219 CONECT 218 217 CONECT 219 217 CONECT 220 212 CONECT 221 211 CONECT 222 205 MASTER 0 0 0 0 0 0 0 0 222 0 448 0 END SMILES for NP0085578 (CMTI-I)CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O INCHI for NP0085578 (CMTI-I)InChI=1S/C134H221N39O42S7/c1-15-68(12)105(172-116(199)76(26-21-42-144-134(140)141)156-128(211)95-27-22-43-173(95)132(215)94(61-221)169-130(213)103(66(8)9)170-107(190)73(137)23-20-41-143-133(138)139)131(214)162-83(47-65(6)7)119(202)155-80(38-44-222-14)115(198)153-79(34-37-99(181)182)114(197)165-90(57-217)124(207)152-74(24-16-18-39-135)110(193)151-75(25-17-19-40-136)111(194)160-86(50-100(183)184)121(204)163-88(55-174)123(206)161-87(51-101(185)186)122(205)167-91(58-218)125(208)157-81(45-63(2)3)117(200)148-69(13)106(189)150-77(32-35-97(177)178)113(196)166-93(60-220)127(210)171-104(67(10)11)129(212)168-92(59-219)126(209)158-82(46-64(4)5)118(201)154-78(33-36-98(179)180)112(195)159-85(49-71-52-142-62-147-71)108(191)145-53-96(176)149-84(48-70-28-30-72(175)31-29-70)120(203)164-89(56-216)109(192)146-54-102(187)188/h28-31,52,62-69,73-95,103-105,174-175,216-221H,15-27,32-51,53-61,135-137H2,1-14H3,(H,142,147)(H,145,191)(H,146,192)(H,148,200)(H,149,176)(H,150,189)(H,151,193)(H,152,207)(H,153,198)(H,154,201)(H,155,202)(H,156,211)(H,157,208)(H,158,209)(H,159,195)(H,160,194)(H,161,206)(H,162,214)(H,163,204)(H,164,203)(H,165,197)(H,166,196)(H,167,205)(H,168,212)(H,169,213)(H,170,190)(H,171,210)(H,172,199)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H4,138,139,143)(H4,140,141,144)/t68-,69-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,103-,104-,105-/m0/s1 3D Structure for NP0085578 (CMTI-I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C134H221N39O42S7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3274.8900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3272.44013 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CS)C(=O)NCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C134H221N39O42S7/c1-15-68(12)105(172-116(199)76(26-21-42-144-134(140)141)156-128(211)95-27-22-43-173(95)132(215)94(61-221)169-130(213)103(66(8)9)170-107(190)73(137)23-20-41-143-133(138)139)131(214)162-83(47-65(6)7)119(202)155-80(38-44-222-14)115(198)153-79(34-37-99(181)182)114(197)165-90(57-217)124(207)152-74(24-16-18-39-135)110(193)151-75(25-17-19-40-136)111(194)160-86(50-100(183)184)121(204)163-88(55-174)123(206)161-87(51-101(185)186)122(205)167-91(58-218)125(208)157-81(45-63(2)3)117(200)148-69(13)106(189)150-77(32-35-97(177)178)113(196)166-93(60-220)127(210)171-104(67(10)11)129(212)168-92(59-219)126(209)158-82(46-64(4)5)118(201)154-78(33-36-98(179)180)112(195)159-85(49-71-52-142-62-147-71)108(191)145-53-96(176)149-84(48-70-28-30-72(175)31-29-70)120(203)164-89(56-216)109(192)146-54-102(187)188/h28-31,52,62-69,73-95,103-105,174-175,216-221H,15-27,32-51,53-61,135-137H2,1-14H3,(H,142,147)(H,145,191)(H,146,192)(H,148,200)(H,149,176)(H,150,189)(H,151,193)(H,152,207)(H,153,198)(H,154,201)(H,155,202)(H,156,211)(H,157,208)(H,158,209)(H,159,195)(H,160,194)(H,161,206)(H,162,214)(H,163,204)(H,164,203)(H,165,197)(H,166,196)(H,167,205)(H,168,212)(H,169,213)(H,170,190)(H,171,210)(H,172,199)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H4,138,139,143)(H4,140,141,144)/t68-,69-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,103-,104-,105-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OITUEZVAARHZKE-POZKEQNDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00055485 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 129010925 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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