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Showing NP-Card for Hypeptin (NP0016069)

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Record Information
Version2.0
Created at2021-01-06 01:09:07 UTC
Updated at2021-07-15 17:21:41 UTC
NP-MRD IDNP0016069
Secondary Accession NumbersNone
Natural Product Identification
Common NameHypeptin
Provided ByNPAtlasNPAtlas Logo
Description Hypeptin is found in Pseudomonas and Pseudomonas sp. PB-6269. Hypeptin was first documented in 1989 (PMID: 2808133). Based on a literature review very few articles have been published on (2S,3S)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-N-[(3S,6R,12R,13S)-3-[(2S)-butan-2-yl]-5,8,11-trihydroxy-9-[(R)-hydroxy(4-hydroxyphenyl)methyl]-6-[(1S)-1-hydroxy-2-methylpropyl]-13-(C-hydroxycarbonimidoyl)-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl]-3-hydroxybutanediimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0016069 (Hypeptin)


  Mrv1652307042107133D          

143144  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0016069 (Hypeptin)

     RDKit          3D

143144  0  0  0  0  0  0  0  0999 V2000
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    0.6599    3.5144    4.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0016069 (Hypeptin)


  Mrv1652307042107133D          

143144  0  0  0  0            999 V2000
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 64139  1  0  0  0  0
 64140  1  0  0  0  0
 66141  1  6  0  0  0
 68142  1  0  0  0  0
 68143  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]([H])(O[H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H71N13O15/c1-8-19(6)25-43(71)72-33(35(47)63)29(42(70)56-27(31(60)21-11-13-22(58)14-12-21)40(68)55-26(39(67)53-25)30(59)18(4)5)57-41(69)28(32(61)34(46)62)54-37(65)23(10-9-15-50-44(48)49)51-38(66)24(16-17(2)3)52-36(64)20(7)45/h11-14,17-20,23-33,58-61H,8-10,15-16,45H2,1-7H3,(H2,46,62)(H2,47,63)(H,51,66)(H,52,64)(H,53,67)(H,54,65)(H,55,68)(H,56,70)(H,57,69)(H4,48,49,50)/t19-,20-,23-,24+,25-,26+,27+,28-,29+,30-,31+,32-,33-/m0/s1

> <INCHI_KEY>
FZKVQDUEWNYBMS-LEGGSXHMSA-N

> <FORMULA>
C44H71N13O15

> <MOLECULAR_WEIGHT>
1022.128

> <EXACT_MASS>
1021.519258638

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
103.38248202064483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2S)-2-[(2R)-2-[(2S)-2-aminopropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido]-N-[(3S,6R,9R,12R,13S)-3-[(2S)-butan-2-yl]-13-carbamoyl-9-[(R)-hydroxy(4-hydroxyphenyl)methyl]-6-[(1S)-1-hydroxy-2-methylpropyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]-3-hydroxybutanediamide

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-6.306701841538623

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.16127745995147

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.379138688689038

> <JCHEM_PKA_STRONGEST_BASIC>
11.183612610325113

> <JCHEM_POLAR_SURFACE_AREA>
487.5199999999999

> <JCHEM_REFRACTIVITY>
249.64720000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2S)-2-[(2R)-2-[(2S)-2-aminopropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido]-N-[(3S,6R,9R,12R,13S)-3-[(2S)-butan-2-yl]-13-carbamoyl-9-[(R)-hydroxy(4-hydroxyphenyl)methyl]-6-[(1S)-1-hydroxy-2-methylpropyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]-3-hydroxysuccinamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0016069 (Hypeptin)

     RDKit          3D

143144  0  0  0  0  0  0  0  0999 V2000
   -6.5153   -0.5701   -6.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7903    0.1336   -4.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    0.5065   -4.1746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7340    1.4222   -5.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6469   -0.6672   -3.8576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1503   -1.6557   -2.9713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2638   -1.7633   -2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1692   -2.6205   -2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6375   -1.0567   -0.9106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0870   -0.6588   -1.0616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8232   -1.8157   -1.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6492    0.2041   -0.0228 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1163    0.4863   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5331   -0.1689    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5162   -1.9814    0.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321   -2.3991    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2443   -3.6386    1.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -1.5949    1.1579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8604   -1.7962    2.6554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7237   -3.1149    3.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8009   -1.0320    3.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831   -1.6263    3.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8829   -0.9261    4.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5817    0.3605    5.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5027    1.0448    5.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3929    0.9482    4.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5039    0.2436    3.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009   -2.1602    0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -1.6251   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0732   -2.3884   -1.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263   -0.2282   -0.7616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2461    0.2462    0.4769 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    0.7245    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    0.7632   -0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    1.1820    1.7450 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0713    1.6666    1.4603 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.8177    1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704   -0.4331    1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323    1.2567    1.0743 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6531    2.2913    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    2.0273   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443    0.9038   -2.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718    1.0674   -2.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    1.8980   -3.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    2.6730   -3.9321 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9906    2.1032   -3.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653    0.1848    0.8803 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884    0.2100    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1819    1.2570    1.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796   -0.8667    1.1709 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2629   -1.8849    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2009   -3.0410   -0.0473 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5588   -3.8186    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3627   -2.6117   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1116   -0.4115    0.9585 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1922   -0.6936    1.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0072   -1.3749    2.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5592   -0.2015    1.5601 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0726    0.6850    2.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281    0.5489    0.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    2.1619    2.4668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2928    3.3549    1.7793 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    2.3613    3.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735    1.2619    4.7003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    3.5144    4.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    0.6682   -1.3724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8651    2.0542   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737    2.4792    0.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506    2.9533   -1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    0.6217   -2.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -0.3008   -3.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554   -0.9409   -4.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5973   -1.6741   -5.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4942   -0.4116   -6.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3145   -0.3646   -6.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4004   -0.5003   -4.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3116    1.0789   -5.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7034    1.1304   -3.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4304    2.0813   -5.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801    0.8732   -5.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706    2.1202   -4.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444   -1.2480   -4.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976   -2.5254   -2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9905   -0.2223   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1167   -0.1161   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4396   -1.7525   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1679    1.2288   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6831   -0.3395    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2873    0.4466   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3968    1.4750    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1120   -1.0666    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5126   -0.2927    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9659    0.6463    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4183   -2.3663    0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2704   -0.5204    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370   -1.3380    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875   -3.4371    2.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2272   -2.6396    3.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8161   -1.4278    4.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4761    0.9905    6.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1497    1.9627    4.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416    0.7202    3.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -3.0843    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -0.2645   -1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    0.2416    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142    0.2234    2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    2.6932    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    1.7616    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341    3.2140    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7287    2.6447   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    2.0109   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809    2.9663   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586   -0.1043   -1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160    0.9956   -3.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903    2.1852   -4.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    3.7049   -3.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    2.8598   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4988    1.4860   -4.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617   -0.6895    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -1.3956    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137   -2.2970    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856   -1.4201   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964   -3.7563   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0199   -3.4975    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3785   -4.9000    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6664   -3.7170    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -1.6524   -1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086   -2.6224   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5476   -3.3511   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2991    0.1700    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2248   -1.0808    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0724    0.1433    3.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0381    1.1393    2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3285    1.5119    2.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2251   -0.0209   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9280    1.3767    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837    1.7733    2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    3.9266    1.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446    0.9143    4.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898    0.7541    5.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341    0.1520   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    3.4346    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063    1.8392    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
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M  END
Download

PDB for NP0016069 (Hypeptin)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.515  -0.570  -6.185  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.790   0.134  -4.867  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.494   0.506  -4.175  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.734   1.422  -5.111  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.647  -0.667  -3.858  0.00  0.00           C+0
HETATM    6  N   UNK     0      -5.150  -1.656  -2.971  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.264  -1.763  -2.162  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.169  -2.620  -2.513  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.638  -1.057  -0.911  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.087  -0.659  -1.062  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.823  -1.816  -1.271  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.649   0.204  -0.023  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.116   0.486  -0.349  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.533  -0.169   1.395  0.00  0.00           C+0
HETATM   15  N   UNK     0      -6.516  -1.981   0.233  0.00  0.00           N+0
HETATM   16  C   UNK     0      -5.332  -2.399   0.825  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.244  -3.639   1.133  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.132  -1.595   1.158  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.860  -1.796   2.655  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.724  -3.115   3.008  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.801  -1.032   3.485  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.983  -1.626   3.838  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.883  -0.926   4.609  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.582   0.361   5.012  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.503   1.045   5.786  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.393   0.948   4.653  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.504   0.244   3.886  0.00  0.00           C+0
HETATM   28  N   UNK     0      -3.001  -2.160   0.478  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.312  -1.625  -0.634  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.073  -2.388  -1.633  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.826  -0.228  -0.762  0.00  0.00           C+0
HETATM   32  N   UNK     0      -1.246   0.246   0.477  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.074   0.725   0.497  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.733   0.763  -0.565  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.721   1.182   1.745  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.071   1.667   1.460  0.00  0.00           N+0
HETATM   37  C   UNK     0       3.185   0.818   1.370  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.970  -0.433   1.559  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.532   1.257   1.074  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.653   2.291   0.014  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.148   2.027  -1.336  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.744   0.904  -2.113  0.00  0.00           C+0
HETATM   43  N   UNK     0       6.172   1.067  -2.311  0.00  0.00           N+0
HETATM   44  C   UNK     0       6.606   1.898  -3.165  0.00  0.00           C+0
HETATM   45  N   UNK     0       5.703   2.673  -3.932  0.00  0.00           N+0
HETATM   46  N   UNK     0       7.991   2.103  -3.399  0.00  0.00           N+0
HETATM   47  N   UNK     0       5.465   0.185   0.880  0.00  0.00           N+0
HETATM   48  C   UNK     0       6.788   0.210   1.338  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.182   1.257   1.954  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.780  -0.867   1.171  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.263  -1.885   0.213  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.201  -3.041  -0.047  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.559  -3.819   1.175  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.363  -2.612  -0.894  0.00  0.00           C+0
HETATM   55  N   UNK     0       9.112  -0.412   0.959  0.00  0.00           N+0
HETATM   56  C   UNK     0      10.192  -0.694   1.828  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.007  -1.375   2.853  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.559  -0.202   1.560  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.073   0.685   2.676  0.00  0.00           C+0
HETATM   60  N   UNK     0      11.528   0.549   0.317  0.00  0.00           N+0
HETATM   61  C   UNK     0      -0.132   2.162   2.467  0.00  0.00           C+0
HETATM   62  O   UNK     0      -0.293   3.355   1.779  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.414   2.361   3.841  0.00  0.00           C+0
HETATM   64  N   UNK     0       0.674   1.262   4.700  0.00  0.00           N+0
HETATM   65  O   UNK     0       0.660   3.514   4.275  0.00  0.00           O+0
HETATM   66  C   UNK     0      -2.873   0.668  -1.372  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.865   2.054  -0.889  0.00  0.00           C+0
HETATM   68  N   UNK     0      -3.074   2.479   0.426  0.00  0.00           N+0
HETATM   69  O   UNK     0      -2.651   2.953  -1.757  0.00  0.00           O+0
HETATM   70  O   UNK     0      -2.713   0.622  -2.801  0.00  0.00           O+0
HETATM   71  C   UNK     0      -3.230  -0.301  -3.646  0.00  0.00           C+0
HETATM   72  O   UNK     0      -2.355  -0.941  -4.363  0.00  0.00           O+0
HETATM   73  H   UNK     0      -6.597  -1.674  -5.964  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.494  -0.412  -6.545  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.314  -0.365  -6.923  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.400  -0.500  -4.224  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.312   1.079  -5.114  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.703   1.130  -3.273  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.430   2.081  -5.663  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.080   0.873  -5.811  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.071   2.120  -4.527  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.644  -1.248  -4.888  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.498  -2.525  -2.945  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.990  -0.222  -0.676  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.117  -0.116  -2.060  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.440  -1.753  -2.043  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.168   1.229  -0.137  0.00  0.00           H+0
HETATM   88  H   UNK     0     -10.683  -0.340   0.140  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.287   0.447  -1.424  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.397   1.475   0.068  0.00  0.00           H+0
HETATM   91  H   UNK     0      -9.112  -1.067   1.689  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.513  -0.293   1.781  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.966   0.646   2.055  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.418  -2.366   0.630  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.270  -0.520   1.034  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.837  -1.338   2.817  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.788  -3.437   2.971  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.227  -2.640   3.524  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.816  -1.428   4.875  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.476   0.991   6.786  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.150   1.963   4.967  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.542   0.720   3.597  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.656  -3.084   0.861  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.968  -0.265  -1.517  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.781   0.242   1.371  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.914   0.223   2.336  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.207   2.693   1.319  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.904   1.762   2.046  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.134   3.214   0.395  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.729   2.645  -0.096  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.014   2.011  -1.397  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.381   2.966  -1.944  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.559  -0.104  -1.738  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.316   0.996  -3.173  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.090   2.185  -4.616  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.690   3.705  -3.785  0.00  0.00           H+0
HETATM  117  H   UNK     0       8.488   2.860  -2.916  0.00  0.00           H+0
HETATM  118  H   UNK     0       8.499   1.486  -4.061  0.00  0.00           H+0
HETATM  119  H   UNK     0       5.162  -0.690   0.385  0.00  0.00           H+0
HETATM  120  H   UNK     0       7.800  -1.396   2.187  0.00  0.00           H+0
HETATM  121  H   UNK     0       6.314  -2.297   0.655  0.00  0.00           H+0
HETATM  122  H   UNK     0       6.986  -1.420  -0.748  0.00  0.00           H+0
HETATM  123  H   UNK     0       7.596  -3.756  -0.696  0.00  0.00           H+0
HETATM  124  H   UNK     0       8.020  -3.498   2.079  0.00  0.00           H+0
HETATM  125  H   UNK     0       8.379  -4.900   1.064  0.00  0.00           H+0
HETATM  126  H   UNK     0       9.666  -3.717   1.340  0.00  0.00           H+0
HETATM  127  H   UNK     0       9.210  -1.652  -1.417  0.00  0.00           H+0
HETATM  128  H   UNK     0      10.309  -2.622  -0.319  0.00  0.00           H+0
HETATM  129  H   UNK     0       9.548  -3.351  -1.734  0.00  0.00           H+0
HETATM  130  H   UNK     0       9.299   0.170   0.110  0.00  0.00           H+0
HETATM  131  H   UNK     0      12.225  -1.081   1.499  0.00  0.00           H+0
HETATM  132  H   UNK     0      12.072   0.143   3.642  0.00  0.00           H+0
HETATM  133  H   UNK     0      13.038   1.139   2.429  0.00  0.00           H+0
HETATM  134  H   UNK     0      11.329   1.512   2.785  0.00  0.00           H+0
HETATM  135  H   UNK     0      11.225  -0.021  -0.500  0.00  0.00           H+0
HETATM  136  H   UNK     0      10.928   1.377   0.436  0.00  0.00           H+0
HETATM  137  H   UNK     0      -1.184   1.773   2.619  0.00  0.00           H+0
HETATM  138  H   UNK     0       0.476   3.927   1.988  0.00  0.00           H+0
HETATM  139  H   UNK     0       1.645   0.914   4.840  0.00  0.00           H+0
HETATM  140  H   UNK     0      -0.090   0.754   5.227  0.00  0.00           H+0
HETATM  141  H   UNK     0      -3.834   0.152  -1.206  0.00  0.00           H+0
HETATM  142  H   UNK     0      -2.804   3.435   0.730  0.00  0.00           H+0
HETATM  143  H   UNK     0      -3.506   1.839   1.117  0.00  0.00           H+0
CONECT    1    2   73   74   75                                             
CONECT    2    1    3   76   77                                             
CONECT    3    2    4    5   78                                             
CONECT    4    3   79   80   81                                             
CONECT    5    3    6   71   82                                             
CONECT    6    5    7   83                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15   84                                             
CONECT   10    9   11   12   85                                             
CONECT   11   10   86                                                       
CONECT   12   10   13   14   87                                             
CONECT   13   12   88   89   90                                             
CONECT   14   12   91   92   93                                             
CONECT   15    9   16   94                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   28   95                                             
CONECT   19   18   20   21   96                                             
CONECT   20   19   97                                                       
CONECT   21   19   22   27                                                  
CONECT   22   21   23   98                                                  
CONECT   23   22   24   99                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24  100                                                       
CONECT   26   24   27  101                                                  
CONECT   27   26   21  102                                                  
CONECT   28   18   29  103                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   66  104                                             
CONECT   32   31   33  105                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   61  106                                             
CONECT   36   35   37  107                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47  108                                             
CONECT   40   39   41  109  110                                             
CONECT   41   40   42  111  112                                             
CONECT   42   41   43  113  114                                             
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44  115  116                                                  
CONECT   46   44  117  118                                                  
CONECT   47   39   48  119                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   55  120                                             
CONECT   51   50   52  121  122                                             
CONECT   52   51   53   54  123                                             
CONECT   53   52  124  125  126                                             
CONECT   54   52  127  128  129                                             
CONECT   55   50   56  130                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60  131                                             
CONECT   59   58  132  133  134                                             
CONECT   60   58  135  136                                                  
CONECT   61   35   62   63  137                                             
CONECT   62   61  138                                                       
CONECT   63   61   64   65                                                  
CONECT   64   63  139  140                                                  
CONECT   65   63                                                            
CONECT   66   31   67   70  141                                             
CONECT   67   66   68   69                                                  
CONECT   68   67  142  143                                                  
CONECT   69   67                                                            
CONECT   70   66   71                                                       
CONECT   71   70   72    5                                                  
CONECT   72   71                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    2                                                            
CONECT   77    2                                                            
CONECT   78    3                                                            
CONECT   79    4                                                            
CONECT   80    4                                                            
CONECT   81    4                                                            
CONECT   82    5                                                            
CONECT   83    6                                                            
CONECT   84    9                                                            
CONECT   85   10                                                            
CONECT   86   11                                                            
CONECT   87   12                                                            
CONECT   88   13                                                            
CONECT   89   13                                                            
CONECT   90   13                                                            
CONECT   91   14                                                            
CONECT   92   14                                                            
CONECT   93   14                                                            
CONECT   94   15                                                            
CONECT   95   18                                                            
CONECT   96   19                                                            
CONECT   97   20                                                            
CONECT   98   22                                                            
CONECT   99   23                                                            
CONECT  100   25                                                            
CONECT  101   26                                                            
CONECT  102   27                                                            
CONECT  103   28                                                            
CONECT  104   31                                                            
CONECT  105   32                                                            
CONECT  106   35                                                            
CONECT  107   36                                                            
CONECT  108   39                                                            
CONECT  109   40                                                            
CONECT  110   40                                                            
CONECT  111   41                                                            
CONECT  112   41                                                            
CONECT  113   42                                                            
CONECT  114   42                                                            
CONECT  115   45                                                            
CONECT  116   45                                                            
CONECT  117   46                                                            
CONECT  118   46                                                            
CONECT  119   47                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   53                                                            
CONECT  125   53                                                            
CONECT  126   53                                                            
CONECT  127   54                                                            
CONECT  128   54                                                            
CONECT  129   54                                                            
CONECT  130   55                                                            
CONECT  131   58                                                            
CONECT  132   59                                                            
CONECT  133   59                                                            
CONECT  134   59                                                            
CONECT  135   60                                                            
CONECT  136   60                                                            
CONECT  137   61                                                            
CONECT  138   62                                                            
CONECT  139   64                                                            
CONECT  140   64                                                            
CONECT  141   66                                                            
CONECT  142   68                                                            
CONECT  143   68                                                            
MASTER        0    0    0    0    0    0    0    0  143    0  288    0
END
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3D PDB for NP0016069 (Hypeptin)

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SMILES for NP0016069 (Hypeptin)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]([H])(O[H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])[H]
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INCHI for NP0016069 (Hypeptin)
InChI=1S/C44H71N13O15/c1-8-19(6)25-43(71)72-33(35(47)63)29(42(70)56-27(31(60)21-11-13-22(58)14-12-21)40(68)55-26(39(67)53-25)30(59)18(4)5)57-41(69)28(32(61)34(46)62)54-37(65)23(10-9-15-50-44(48)49)51-38(66)24(16-17(2)3)52-36(64)20(7)45/h11-14,17-20,23-33,58-61H,8-10,15-16,45H2,1-7H3,(H2,46,62)(H2,47,63)(H,51,66)(H,52,64)(H,53,67)(H,54,65)(H,55,68)(H,56,70)(H,57,69)(H4,48,49,50)/t19-,20-,23-,24+,25-,26+,27+,28-,29+,30-,31+,32-,33-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S,3S)-2-{[(2S)-2-{[(2R)-2-{[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]amino}-N-[(3S,6R,12R,13S)-3-[(2S)-butan-2-yl]-5,8,11-trihydroxy-9-[(R)-hydroxy(4-hydroxyphenyl)methyl]-6-[(1S)-1-hydroxy-2-methylpropyl]-13-(C-hydroxycarbonimidoyl)-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl]-3-hydroxybutanediimidateGenerator
Chemical FormulaC44H71N13O15
Average Mass1022.1280 Da
Monoisotopic Mass1021.51926 Da
IUPAC Name(2S,3S)-2-[(2S)-2-[(2R)-2-[(2S)-2-aminopropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido]-N-[(3S,6R,9R,12R,13S)-3-[(2S)-butan-2-yl]-13-carbamoyl-9-[(R)-hydroxy(4-hydroxyphenyl)methyl]-6-[(1S)-1-hydroxy-2-methylpropyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]-3-hydroxybutanediamide
Traditional Name(2S,3S)-2-[(2S)-2-[(2R)-2-[(2S)-2-aminopropanamido]-4-methylpentanamido]-5-[(diaminomethylidene)amino]pentanamido]-N-[(3S,6R,9R,12R,13S)-3-[(2S)-butan-2-yl]-13-carbamoyl-9-[(R)-hydroxy(4-hydroxyphenyl)methyl]-6-[(1S)-1-hydroxy-2-methylpropyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]-3-hydroxysuccinamide
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)C(NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)N)[C@H](O)C(N)=O)[C@H](OC1=O)C(N)=O)[C@H](O)C1=CC=C(O)C=C1)[C@@H](O)C(C)C
InChI Identifier
InChI=1S/C44H71N13O15/c1-8-19(6)25-43(71)72-33(35(47)63)29(42(70)56-27(31(60)21-11-13-22(58)14-12-21)40(68)55-26(39(67)53-25)30(59)18(4)5)57-41(69)28(32(61)34(46)62)54-37(65)23(10-9-15-50-44(48)49)51-38(66)24(16-17(2)3)52-36(64)20(7)45/h11-14,17-20,23-33,58-61H,8-10,15-16,45H2,1-7H3,(H2,46,62)(H2,47,63)(H,51,66)(H,52,64)(H,53,67)(H,54,65)(H,55,68)(H,56,70)(H,57,69)(H4,48,49,50)/t19-,20-,23-,24+,25-,26+,27?,28-,29+,30-,31+,32-,33-/m0/s1
InChI KeyFZKVQDUEWNYBMS-LEGGSXHMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
PseudomonasNPAtlas
Pseudomonas sp. PB-6269Bacteria
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.51ALOGPS
logP-6.3ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)9.38ChemAxon
pKa (Strongest Basic)11.18ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area487.52 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity249.65 m³·mol⁻¹ChemAxon
Polarizability103.38 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA020717  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442945  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139588940  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Shoji J, Hinoo H, Hattori T, Hirooka K, Kimura Y, Yoshida T: Isolation and characterization of hypeptin from Pseudomonas sp. J Antibiot (Tokyo). 1989 Oct;42(10):1460-4. doi: 10.7164/antibiotics.42.1460. [PubMed:2808133  ]