Showing NP-Card for Momordica cochinchinensis Cytotoxic peptide 2 (NP0084718)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:23:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:23:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0084718 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Momordica cochinchinensis Cytotoxic peptide 2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (4S)-4-[({[(2S)-6-amino-1-[(2S)-2-{[(1R)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1R)-1-{[({[({[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1R)-1-{[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-[({[(1S)-1-[({[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-4-{[(2R)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-sulfanylpropylidene]amino}butanoic acid belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Momordica cochinchinensis Cytotoxic peptide 2 is found in Momordica cochinchinensis . Based on a literature review very few articles have been published on (4S)-4-[({[(2S)-6-amino-1-[(2S)-2-{[(1R)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1R)-1-{[({[({[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1R)-1-{[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-[({[(1S)-1-[({[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl]-C-hydroxycarbonimidoyl}-2-hydroxypropyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]methyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-2-sulfanylethyl]-C-hydroxycarbonimidoyl}-2-hydroxyethyl]-C-hydroxycarbonimidoyl}butyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-4-{[(2R)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-sulfanylpropylidene]amino}butanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0084718 (Momordica cochinchinensis Cytotoxic peptide 2)
Mrv1652304292207232D
217222 0 0 1 0 999 V2000
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149150 1 0 0 0 0
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33212 2 0 0 0 0
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19214 2 0 0 0 0
16215 2 0 0 0 0
8216 2 0 0 0 0
3217 2 0 0 0 0
M END
3D MOL for NP0084718 (Momordica cochinchinensis Cytotoxic peptide 2)
RDKit 3D
425430 0 0 0 0 0 0 0 0999 V2000
3.4033 13.8150 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8297 13.3498 2.4304 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.6518 12.8737 3.1441 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1550 12.1885 1.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3969 10.6713 2.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7149 8.9012 3.8456 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.3629 5.5797 4.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3060 5.6656 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 7.1777 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1086 8.6023 3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1873 8.4788 5.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 8.0023 8.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0140 6.4499 9.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0821 5.0907 9.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3433 3.9719 8.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 3.2650 10.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9038 5.5664 12.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1958 4.9871 11.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3551 4.0624 12.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6284 3.3529 11.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7583 2.0398 10.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.7669 2.9152 -6.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.3185 -6.9018 5.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2586 -6.0417 3.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6363 -9.4246 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2285 -9.1877 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
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130338 1 1
131339 1 0
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124333 1 6
125334 1 0
125335 1 0
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123332 1 0
112322 1 1
113323 1 0
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114325 1 0
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119120 1 0
111321 1 0
106317 1 1
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101313 1 0
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7225 1 0
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6224 1 0
5222 1 0
4220 1 0
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2 1 1 0
10230 1 0
13231 1 1
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17235 1 0
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21239 1 0
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27244 1 0
27245 1 0
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32251 1 0
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37255 1 0
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44262 1 0
44263 1 0
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50267 1 0
50268 1 0
51269 1 0
51270 1 0
52271 1 0
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53273 1 0
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54275 1 0
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193384 1 0
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200391 1 0
203392 1 0
M END
3D SDF for NP0084718 (Momordica cochinchinensis Cytotoxic peptide 2)
Mrv1652304292207232D
217222 0 0 1 0 999 V2000
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-4.5053 -21.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7770 -22.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4129 -23.1102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1860 -22.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8219 -23.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5950 -23.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7323 -22.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2309 -23.5859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2755 -23.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3216 -32.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0114 -27.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5686 -31.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.1435 -28.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.7702 -30.4362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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22.3220 -30.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2872 -31.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5999 -32.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0084718
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C131H208N40O40S6/c1-11-66(8)103(124(205)163-88(62-217)118(199)158-80(54-172)113(194)159-82(56-174)129(210)211)165-99(184)53-147-122(203)101(64(4)5)164-98(183)52-146-119(200)89-31-21-41-171(89)128(209)105(68(10)176)168-123(204)102(65(6)7)166-125(206)104(67(9)175)167-121(202)91-33-23-40-170(91)127(208)79(44-70-46-140-72-27-16-15-26-71(70)72)156-117(198)87(61-216)161-110(191)74(30-20-38-139-131(136)137)153-116(197)86(60-215)151-95(180)49-142-93(178)47-141-94(179)48-143-107(188)83(57-212)160-114(195)81(55-173)157-109(190)73(29-19-37-138-130(134)135)152-112(193)78(43-69-24-13-12-14-25-69)155-111(192)77(42-63(2)3)149-97(182)51-145-108(189)84(58-213)162-120(201)90-32-22-39-169(90)126(207)76(28-17-18-36-132)148-96(181)50-144-106(187)75(34-35-100(185)186)154-115(196)85(59-214)150-92(177)45-133/h12-16,24-27,46,63-68,73-91,101-105,140,172-176,212-217H,11,17-23,28-45,47-62,132-133H2,1-10H3,(H,141,179)(H,142,178)(H,143,188)(H,144,187)(H,145,189)(H,146,200)(H,147,203)(H,148,181)(H,149,182)(H,150,177)(H,151,180)(H,152,193)(H,153,197)(H,154,196)(H,155,192)(H,156,198)(H,157,190)(H,158,199)(H,159,194)(H,160,195)(H,161,191)(H,162,201)(H,163,205)(H,164,183)(H,165,184)(H,166,206)(H,167,202)(H,168,204)(H,185,186)(H,210,211)(H4,134,135,138)(H4,136,137,139)/t66-,67+,68+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,101-,102-,103-,104-,105-/m0/s1
> <INCHI_KEY>
QMINERUCTZDTOL-PZZYYIRSSA-N
> <FORMULA>
C131H208N40O40S6
> <MOLECULAR_WEIGHT>
3175.71
> <EXACT_MASS>
3173.379578702
> <JCHEM_ACCEPTOR_COUNT>
48
> <JCHEM_ATOM_COUNT>
425
> <JCHEM_AVERAGE_POLARIZABILITY>
318.0074058434568
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
50
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-[({[(2S)-6-amino-1-[(2S)-2-{[(1R)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1R)-1-{[({[({[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1R)-1-{[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-[({[(1S)-1-[({[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}butyl]carbamoyl}-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}methyl)carbamoyl]-4-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]butanoic acid
> <ALOGPS_LOGP>
-0.49
> <JCHEM_LOGP>
-23.87951984399942
> <ALOGPS_LOGS>
-5.15
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
3.68842066120849
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.981528298846896
> <JCHEM_PKA_STRONGEST_BASIC>
12.166041973766477
> <JCHEM_POLAR_SURFACE_AREA>
1243.11
> <JCHEM_REFRACTIVITY>
807.2868000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
96
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.27e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-[({[(2S)-6-amino-1-[(2S)-2-{[(1R)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1R)-1-{[({[({[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1R)-1-{[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-[({[(1S)-1-[({[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}butyl]carbamoyl}-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}methyl)carbamoyl]-4-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0084718 (Momordica cochinchinensis Cytotoxic peptide 2)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 N UNK 0 -7.992 -34.659 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 -9.179 -35.640 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.923 -37.158 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 -10.109 -38.140 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 -9.853 -39.658 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.410 -40.195 0.000 0.00 0.00 C+0 HETATM 7 S UNK 0 -8.154 -41.714 0.000 0.00 0.00 S+0 HETATM 8 C UNK 0 -11.040 -40.639 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 -10.784 -42.158 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 -11.971 -43.139 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -13.414 -42.602 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -14.601 -43.583 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -16.044 -43.046 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -16.300 -41.527 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 -17.231 -44.027 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -11.714 -44.658 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 -12.901 -45.639 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 -12.645 -47.157 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -13.832 -48.139 0.000 0.00 0.00 C+0 HETATM 20 N UNK 0 -13.576 -49.657 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 -14.762 -50.638 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -16.206 -50.101 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -16.462 -48.583 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -17.905 -48.045 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -18.162 -46.527 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 -19.605 -45.990 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 -14.506 -52.157 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 -15.693 -53.138 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 -17.185 -52.755 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -18.010 -54.055 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -17.029 -55.242 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -15.597 -54.675 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -14.297 -55.501 0.000 0.00 0.00 C+0 HETATM 34 N UNK 0 -12.932 -54.788 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 -11.632 -55.613 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -11.697 -57.152 0.000 0.00 0.00 C+0 HETATM 37 S UNK 0 -10.397 -57.978 0.000 0.00 0.00 S+0 HETATM 38 C UNK 0 -10.267 -54.900 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 -8.967 -55.726 0.000 0.00 0.00 N+0 HETATM 40 C UNK 0 -7.602 -55.013 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.302 -55.838 0.000 0.00 0.00 C+0 HETATM 42 N UNK 0 -4.937 -55.125 0.000 0.00 0.00 N+0 HETATM 43 C UNK 0 -3.637 -55.951 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.702 -57.490 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.402 -58.315 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.037 -57.602 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.467 -59.854 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.272 -55.238 0.000 0.00 0.00 C+0 HETATM 49 N UNK 0 -0.972 -56.064 0.000 0.00 0.00 N+0 HETATM 50 C UNK 0 0.393 -55.351 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.458 -53.812 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 1.823 -53.099 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 1.888 -51.560 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 3.253 -50.847 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 4.553 -51.673 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 4.488 -53.212 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 3.123 -53.925 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 1.693 -56.176 0.000 0.00 0.00 C+0 HETATM 59 N UNK 0 3.058 -55.463 0.000 0.00 0.00 N+0 HETATM 60 C UNK 0 4.358 -56.289 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 4.293 -57.827 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 2.928 -58.540 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 2.863 -60.079 0.000 0.00 0.00 C+0 HETATM 64 N UNK 0 1.498 -60.792 0.000 0.00 0.00 N+0 HETATM 65 C UNK 0 1.433 -62.331 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 2.733 -63.156 0.000 0.00 0.00 N+0 HETATM 67 N UNK 0 0.068 -63.044 0.000 0.00 0.00 N+0 HETATM 68 C UNK 0 5.723 -55.576 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 7.023 -56.401 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 8.388 -55.688 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 8.453 -54.150 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 9.818 -53.437 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 9.688 -56.514 0.000 0.00 0.00 C+0 HETATM 74 N UNK 0 11.053 -55.801 0.000 0.00 0.00 N+0 HETATM 75 C UNK 0 12.353 -56.627 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 12.288 -58.165 0.000 0.00 0.00 C+0 HETATM 77 S UNK 0 13.588 -58.991 0.000 0.00 0.00 S+0 HETATM 78 C UNK 0 13.718 -55.914 0.000 0.00 0.00 C+0 HETATM 79 N UNK 0 15.018 -56.739 0.000 0.00 0.00 N+0 HETATM 80 C UNK 0 16.383 -56.026 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 17.683 -56.852 0.000 0.00 0.00 C+0 HETATM 82 N UNK 0 19.048 -56.139 0.000 0.00 0.00 N+0 HETATM 83 C UNK 0 20.348 -56.964 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 21.713 -56.251 0.000 0.00 0.00 C+0 HETATM 85 N UNK 0 23.013 -57.077 0.000 0.00 0.00 N+0 HETATM 86 C UNK 0 24.378 -56.364 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 25.678 -57.189 0.000 0.00 0.00 C+0 HETATM 88 N UNK 0 27.043 -56.476 0.000 0.00 0.00 N+0 HETATM 89 C UNK 0 28.343 -57.302 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 28.278 -58.841 0.000 0.00 0.00 C+0 HETATM 91 S UNK 0 29.578 -59.666 0.000 0.00 0.00 S+0 HETATM 92 C UNK 0 29.708 -56.589 0.000 0.00 0.00 C+0 HETATM 93 N UNK 0 31.008 -57.415 0.000 0.00 0.00 N+0 HETATM 94 C UNK 0 32.373 -56.702 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 32.438 -55.163 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 33.803 -54.450 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 33.868 -52.911 0.000 0.00 0.00 C+0 HETATM 98 N UNK 0 35.233 -52.198 0.000 0.00 0.00 N+0 HETATM 99 C UNK 0 35.298 -50.660 0.000 0.00 0.00 C+0 HETATM 100 N UNK 0 36.663 -49.947 0.000 0.00 0.00 N+0 HETATM 101 N UNK 0 33.998 -49.834 0.000 0.00 0.00 N+0 HETATM 102 C UNK 0 33.673 -57.527 0.000 0.00 0.00 C+0 HETATM 103 N UNK 0 35.038 -56.814 0.000 0.00 0.00 N+0 HETATM 104 C UNK 0 36.338 -57.640 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 36.273 -59.178 0.000 0.00 0.00 C+0 HETATM 106 S UNK 0 37.573 -60.004 0.000 0.00 0.00 S+0 HETATM 107 C UNK 0 37.703 -56.927 0.000 0.00 0.00 C+0 HETATM 108 N UNK 0 39.003 -57.752 0.000 0.00 0.00 N+0 HETATM 109 C UNK 0 40.368 -57.039 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 41.668 -57.865 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 41.603 -59.404 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 40.320 -60.255 0.000 0.00 0.00 C+0 HETATM 113 N UNK 0 40.733 -61.739 0.000 0.00 0.00 N+0 HETATM 114 C UNK 0 42.272 -61.804 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 42.809 -60.361 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 44.328 -60.104 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 45.309 -61.291 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 44.772 -62.734 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 43.253 -62.991 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 40.433 -55.501 0.000 0.00 0.00 C+0 HETATM 121 N UNK 0 41.798 -54.788 0.000 0.00 0.00 N+0 HETATM 122 C UNK 0 43.177 -55.473 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 44.255 -54.373 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 43.542 -53.008 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 42.023 -53.264 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 40.923 -52.186 0.000 0.00 0.00 C+0 HETATM 127 N UNK 0 41.307 -50.695 0.000 0.00 0.00 N+0 HETATM 128 C UNK 0 40.207 -49.617 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 38.723 -50.031 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 37.623 -48.953 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 38.340 -51.522 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 40.590 -48.126 0.000 0.00 0.00 C+0 HETATM 133 N UNK 0 39.490 -47.048 0.000 0.00 0.00 N+0 HETATM 134 C UNK 0 39.874 -45.556 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 41.357 -45.143 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 41.741 -43.651 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 42.457 -46.221 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 38.774 -44.478 0.000 0.00 0.00 C+0 HETATM 139 N UNK 0 39.157 -42.987 0.000 0.00 0.00 N+0 HETATM 140 C UNK 0 38.057 -41.909 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 36.574 -42.323 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 36.191 -43.814 0.000 0.00 0.00 C+0 HETATM 143 O UNK 0 35.474 -41.245 0.000 0.00 0.00 O+0 HETATM 144 C UNK 0 38.441 -40.418 0.000 0.00 0.00 C+0 HETATM 145 N UNK 0 37.341 -39.340 0.000 0.00 0.00 N+0 HETATM 146 C UNK 0 37.566 -37.816 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 38.931 -37.103 0.000 0.00 0.00 C+0 HETATM 148 N UNK 0 38.996 -35.565 0.000 0.00 0.00 N+0 HETATM 149 C UNK 0 40.361 -34.852 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 40.426 -33.313 0.000 0.00 0.00 C+0 HETATM 151 N UNK 0 41.791 -32.600 0.000 0.00 0.00 N+0 HETATM 152 C UNK 0 41.856 -31.061 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 40.556 -30.236 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 40.621 -28.697 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 39.191 -30.949 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 43.221 -30.348 0.000 0.00 0.00 C+0 HETATM 157 N UNK 0 43.286 -28.810 0.000 0.00 0.00 N+0 HETATM 158 C UNK 0 44.651 -28.097 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 44.716 -26.558 0.000 0.00 0.00 C+0 HETATM 160 N UNK 0 46.081 -25.845 0.000 0.00 0.00 N+0 HETATM 161 C UNK 0 46.146 -24.306 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 44.846 -23.481 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 43.481 -24.194 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 44.911 -21.942 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 43.611 -21.117 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 47.511 -23.593 0.000 0.00 0.00 C+0 HETATM 167 N UNK 0 47.576 -22.055 0.000 0.00 0.00 N+0 HETATM 168 C UNK 0 48.941 -21.342 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 50.241 -22.167 0.000 0.00 0.00 C+0 HETATM 170 S UNK 0 51.606 -21.454 0.000 0.00 0.00 S+0 HETATM 171 C UNK 0 49.006 -19.803 0.000 0.00 0.00 C+0 HETATM 172 N UNK 0 50.371 -19.090 0.000 0.00 0.00 N+0 HETATM 173 C UNK 0 50.436 -17.552 0.000 0.00 0.00 C+0 HETATM 174 C UNK 0 49.136 -16.726 0.000 0.00 0.00 C+0 HETATM 175 O UNK 0 49.201 -15.187 0.000 0.00 0.00 O+0 HETATM 176 C UNK 0 51.801 -16.839 0.000 0.00 0.00 C+0 HETATM 177 N UNK 0 51.866 -15.300 0.000 0.00 0.00 N+0 HETATM 178 C UNK 0 53.231 -14.587 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 53.296 -13.048 0.000 0.00 0.00 C+0 HETATM 180 O UNK 0 54.661 -12.335 0.000 0.00 0.00 O+0 HETATM 181 C UNK 0 54.531 -15.412 0.000 0.00 0.00 C+0 HETATM 182 O UNK 0 54.466 -16.951 0.000 0.00 0.00 O+0 HETATM 183 O UNK 0 55.896 -14.699 0.000 0.00 0.00 O+0 HETATM 184 O UNK 0 53.101 -17.664 0.000 0.00 0.00 O+0 HETATM 185 O UNK 0 47.706 -18.978 0.000 0.00 0.00 O+0 HETATM 186 O UNK 0 48.811 -24.419 0.000 0.00 0.00 O+0 HETATM 187 O UNK 0 43.416 -25.733 0.000 0.00 0.00 O+0 HETATM 188 O UNK 0 44.521 -31.174 0.000 0.00 0.00 O+0 HETATM 189 O UNK 0 39.126 -32.487 0.000 0.00 0.00 O+0 HETATM 190 O UNK 0 40.231 -37.929 0.000 0.00 0.00 O+0 HETATM 191 C UNK 0 36.187 -37.131 0.000 0.00 0.00 C+0 HETATM 192 C UNK 0 35.109 -38.231 0.000 0.00 0.00 C+0 HETATM 193 C UNK 0 35.823 -39.596 0.000 0.00 0.00 C+0 HETATM 194 O UNK 0 39.924 -40.004 0.000 0.00 0.00 O+0 HETATM 195 O UNK 0 37.291 -44.892 0.000 0.00 0.00 O+0 HETATM 196 O UNK 0 42.074 -47.712 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 39.440 -52.600 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 39.133 -54.675 0.000 0.00 0.00 O+0 HETATM 199 O UNK 0 37.768 -55.388 0.000 0.00 0.00 O+0 HETATM 200 O UNK 0 33.608 -59.066 0.000 0.00 0.00 O+0 HETATM 201 O UNK 0 29.773 -55.050 0.000 0.00 0.00 O+0 HETATM 202 O UNK 0 25.613 -58.728 0.000 0.00 0.00 O+0 HETATM 203 O UNK 0 21.778 -54.713 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 17.618 -58.390 0.000 0.00 0.00 O+0 HETATM 205 O UNK 0 13.783 -54.375 0.000 0.00 0.00 O+0 HETATM 206 O UNK 0 9.623 -58.053 0.000 0.00 0.00 O+0 HETATM 207 O UNK 0 5.788 -54.037 0.000 0.00 0.00 O+0 HETATM 208 O UNK 0 1.628 -57.715 0.000 0.00 0.00 O+0 HETATM 209 O UNK 0 -2.207 -53.699 0.000 0.00 0.00 O+0 HETATM 210 O UNK 0 -6.367 -57.377 0.000 0.00 0.00 O+0 HETATM 211 O UNK 0 -10.202 -53.362 0.000 0.00 0.00 O+0 HETATM 212 O UNK 0 -14.362 -57.039 0.000 0.00 0.00 O+0 HETATM 213 O UNK 0 -13.063 -52.694 0.000 0.00 0.00 O+0 HETATM 214 O UNK 0 -15.275 -47.601 0.000 0.00 0.00 O+0 HETATM 215 O UNK 0 -10.271 -45.195 0.000 0.00 0.00 O+0 HETATM 216 O UNK 0 -12.483 -40.102 0.000 0.00 0.00 O+0 HETATM 217 O UNK 0 -7.479 -37.696 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 217 CONECT 4 3 5 CONECT 5 4 6 8 CONECT 6 5 7 CONECT 7 6 CONECT 8 5 9 216 CONECT 9 8 10 CONECT 10 9 11 16 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 CONECT 16 10 17 215 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 214 CONECT 20 19 21 CONECT 21 20 22 27 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 CONECT 27 21 28 213 CONECT 28 27 29 32 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 28 31 33 CONECT 33 32 34 212 CONECT 34 33 35 CONECT 35 34 36 38 CONECT 36 35 37 CONECT 37 36 CONECT 38 35 39 211 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 210 CONECT 42 41 43 CONECT 43 42 44 48 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 CONECT 48 43 49 209 CONECT 49 48 50 CONECT 50 49 51 58 CONECT 51 50 52 CONECT 52 51 53 57 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 52 CONECT 58 50 59 208 CONECT 59 58 60 CONECT 60 59 61 68 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 CONECT 68 60 69 207 CONECT 69 68 70 CONECT 70 69 71 73 CONECT 71 70 72 CONECT 72 71 CONECT 73 70 74 206 CONECT 74 73 75 CONECT 75 74 76 78 CONECT 76 75 77 CONECT 77 76 CONECT 78 75 79 205 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 204 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 203 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 202 CONECT 88 87 89 CONECT 89 88 90 92 CONECT 90 89 91 CONECT 91 90 CONECT 92 89 93 201 CONECT 93 92 94 CONECT 94 93 95 102 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 CONECT 102 94 103 200 CONECT 103 102 104 CONECT 104 103 105 107 CONECT 105 104 106 CONECT 106 105 CONECT 107 104 108 199 CONECT 108 107 109 CONECT 109 108 110 120 CONECT 110 109 111 CONECT 111 110 112 115 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 119 CONECT 115 114 111 116 CONECT 116 115 117 CONECT 117 116 118 CONECT 118 117 119 CONECT 119 118 114 CONECT 120 109 121 198 CONECT 121 120 122 125 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 121 126 CONECT 126 125 127 197 CONECT 127 126 128 CONECT 128 127 129 132 CONECT 129 128 130 131 CONECT 130 129 CONECT 131 129 CONECT 132 128 133 196 CONECT 133 132 134 CONECT 134 133 135 138 CONECT 135 134 136 137 CONECT 136 135 CONECT 137 135 CONECT 138 134 139 195 CONECT 139 138 140 CONECT 140 139 141 144 CONECT 141 140 142 143 CONECT 142 141 CONECT 143 141 CONECT 144 140 145 194 CONECT 145 144 146 193 CONECT 146 145 147 191 CONECT 147 146 148 190 CONECT 148 147 149 CONECT 149 148 150 CONECT 150 149 151 189 CONECT 151 150 152 CONECT 152 151 153 156 CONECT 153 152 154 155 CONECT 154 153 CONECT 155 153 CONECT 156 152 157 188 CONECT 157 156 158 CONECT 158 157 159 CONECT 159 158 160 187 CONECT 160 159 161 CONECT 161 160 162 166 CONECT 162 161 163 164 CONECT 163 162 CONECT 164 162 165 CONECT 165 164 CONECT 166 161 167 186 CONECT 167 166 168 CONECT 168 167 169 171 CONECT 169 168 170 CONECT 170 169 CONECT 171 168 172 185 CONECT 172 171 173 CONECT 173 172 174 176 CONECT 174 173 175 CONECT 175 174 CONECT 176 173 177 184 CONECT 177 176 178 CONECT 178 177 179 181 CONECT 179 178 180 CONECT 180 179 CONECT 181 178 182 183 CONECT 182 181 CONECT 183 181 CONECT 184 176 CONECT 185 171 CONECT 186 166 CONECT 187 159 CONECT 188 156 CONECT 189 150 CONECT 190 147 CONECT 191 146 192 CONECT 192 191 193 CONECT 193 192 145 CONECT 194 144 CONECT 195 138 CONECT 196 132 CONECT 197 126 CONECT 198 120 CONECT 199 107 CONECT 200 102 CONECT 201 92 CONECT 202 87 CONECT 203 84 CONECT 204 81 CONECT 205 78 CONECT 206 73 CONECT 207 68 CONECT 208 58 CONECT 209 48 CONECT 210 41 CONECT 211 38 CONECT 212 33 CONECT 213 27 CONECT 214 19 CONECT 215 16 CONECT 216 8 CONECT 217 3 MASTER 0 0 0 0 0 0 0 0 217 0 444 0 END SMILES for NP0084718 (Momordica cochinchinensis Cytotoxic peptide 2)CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O INCHI for NP0084718 (Momordica cochinchinensis Cytotoxic peptide 2)InChI=1S/C131H208N40O40S6/c1-11-66(8)103(124(205)163-88(62-217)118(199)158-80(54-172)113(194)159-82(56-174)129(210)211)165-99(184)53-147-122(203)101(64(4)5)164-98(183)52-146-119(200)89-31-21-41-171(89)128(209)105(68(10)176)168-123(204)102(65(6)7)166-125(206)104(67(9)175)167-121(202)91-33-23-40-170(91)127(208)79(44-70-46-140-72-27-16-15-26-71(70)72)156-117(198)87(61-216)161-110(191)74(30-20-38-139-131(136)137)153-116(197)86(60-215)151-95(180)49-142-93(178)47-141-94(179)48-143-107(188)83(57-212)160-114(195)81(55-173)157-109(190)73(29-19-37-138-130(134)135)152-112(193)78(43-69-24-13-12-14-25-69)155-111(192)77(42-63(2)3)149-97(182)51-145-108(189)84(58-213)162-120(201)90-32-22-39-169(90)126(207)76(28-17-18-36-132)148-96(181)50-144-106(187)75(34-35-100(185)186)154-115(196)85(59-214)150-92(177)45-133/h12-16,24-27,46,63-68,73-91,101-105,140,172-176,212-217H,11,17-23,28-45,47-62,132-133H2,1-10H3,(H,141,179)(H,142,178)(H,143,188)(H,144,187)(H,145,189)(H,146,200)(H,147,203)(H,148,181)(H,149,182)(H,150,177)(H,151,180)(H,152,193)(H,153,197)(H,154,196)(H,155,192)(H,156,198)(H,157,190)(H,158,199)(H,159,194)(H,160,195)(H,161,191)(H,162,201)(H,163,205)(H,164,183)(H,165,184)(H,166,206)(H,167,202)(H,168,204)(H,185,186)(H,210,211)(H4,134,135,138)(H4,136,137,139)/t66-,67+,68+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,101-,102-,103-,104-,105-/m0/s1 3D Structure for NP0084718 (Momordica cochinchinensis Cytotoxic peptide 2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C131H208N40O40S6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3175.7100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3173.37958 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4S)-4-[({[(2S)-6-amino-1-[(2S)-2-{[(1R)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1R)-1-{[({[({[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1R)-1-{[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-[({[(1S)-1-[({[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}butyl]carbamoyl}-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}methyl)carbamoyl]-4-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4S)-4-[({[(2S)-6-amino-1-[(2S)-2-{[(1R)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1R)-1-{[({[({[(1R)-1-{[(1S)-4-carbamimidamido-1-{[(1R)-1-{[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1S)-1-{[(2S,3R)-1-[(2S)-2-[({[(1S)-1-[({[(1S,2S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-methylbutyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}butyl]carbamoyl}-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}butyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}methyl)carbamoyl]-4-[(2R)-2-(2-aminoacetamido)-3-sulfanylpropanamido]butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C131H208N40O40S6/c1-11-66(8)103(124(205)163-88(62-217)118(199)158-80(54-172)113(194)159-82(56-174)129(210)211)165-99(184)53-147-122(203)101(64(4)5)164-98(183)52-146-119(200)89-31-21-41-171(89)128(209)105(68(10)176)168-123(204)102(65(6)7)166-125(206)104(67(9)175)167-121(202)91-33-23-40-170(91)127(208)79(44-70-46-140-72-27-16-15-26-71(70)72)156-117(198)87(61-216)161-110(191)74(30-20-38-139-131(136)137)153-116(197)86(60-215)151-95(180)49-142-93(178)47-141-94(179)48-143-107(188)83(57-212)160-114(195)81(55-173)157-109(190)73(29-19-37-138-130(134)135)152-112(193)78(43-69-24-13-12-14-25-69)155-111(192)77(42-63(2)3)149-97(182)51-145-108(189)84(58-213)162-120(201)90-32-22-39-169(90)126(207)76(28-17-18-36-132)148-96(181)50-144-106(187)75(34-35-100(185)186)154-115(196)85(59-214)150-92(177)45-133/h12-16,24-27,46,63-68,73-91,101-105,140,172-176,212-217H,11,17-23,28-45,47-62,132-133H2,1-10H3,(H,141,179)(H,142,178)(H,143,188)(H,144,187)(H,145,189)(H,146,200)(H,147,203)(H,148,181)(H,149,182)(H,150,177)(H,151,180)(H,152,193)(H,153,197)(H,154,196)(H,155,192)(H,156,198)(H,157,190)(H,158,199)(H,159,194)(H,160,195)(H,161,191)(H,162,201)(H,163,205)(H,164,183)(H,165,184)(H,166,206)(H,167,202)(H,168,204)(H,185,186)(H,210,211)(H4,134,135,138)(H4,136,137,139)/t66-,67+,68+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,101-,102-,103-,104-,105-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QMINERUCTZDTOL-PZZYYIRSSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 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 | C00054282 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 44255236 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
