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Showing NP-Card for Pediocin A (NP0006138)

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Record Information
Version1.0
Created at2020-12-09 03:11:45 UTC
Updated at2021-07-15 16:53:57 UTC
NP-MRD IDNP0006138
Secondary Accession NumbersNone
Natural Product Identification
Common NamePediocin A
Provided ByNPAtlasNPAtlas Logo
Description Pediocin A is found in Pediococcus and Pediococcus pentosaceus. It was first documented in 1985 (PMID: 16346954). Based on a literature review very few articles have been published on 2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-N-{[(1-{[2-hydroxy-1-({1-[(2-oxoethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]methyl}butanediimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006138 (Pediocin A)


  Mrv1652307012119033D          

141142  0  0  0  0            999 V2000
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 73141  1  0  0  0  0
M  END
Download

3D MOL for NP0006138 (Pediocin A)

     RDKit          3D

141142  0  0  0  0  0  0  0  0999 V2000
    7.2258    1.9660    1.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458    0.8079    2.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0680    1.3399    2.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.0585    0.9564 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3068    1.0119    0.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    1.0144   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    0.1875    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    1.9645   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    1.7940   -0.9774 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    0.5567   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -0.4335   -1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2211    0.2707    1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9622   -3.3015   -2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612   -3.4877   -0.8027 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5265    1.0626    0.6496 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4942    0.2404   -0.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744   -1.3654    0.7143 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2839   -1.7358   -0.0350 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.0225    0.2637    0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725   -0.6698   -0.4866 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4741    0.4284   -0.1971 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9145    0.0326   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2424   -1.2458    1.0752 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2463    1.5447   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933    1.3863   -2.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9775    2.7511   -1.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7663    3.8441   -1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6574    4.9745   -1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4203    4.8662   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9569   -2.1255   -1.4412 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0121   -3.3282   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250   -2.4981   -2.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0006138 (Pediocin A)


  Mrv1652307012119033D          

141142  0  0  0  0            999 V2000
    7.2258    1.9660    1.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458    0.8079    2.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0680    1.3399    2.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.0585    0.9564 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3068    1.0119    0.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    1.0144   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0006138

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H68N12O14S/c1-24(2)38(45(71)58-39(25(3)60)46(72)56-34(23-73)43(69)50-16-17-59)57-37(65)22-52-42(68)33(20-35(49)63)53-36(64)21-51-41(67)31(18-26-7-11-28(61)12-8-26)55-44(70)32(19-27-9-13-29(62)14-10-27)54-40(66)30(48)6-4-5-15-47/h7-14,17,24-25,30-34,38-39,60-62,73H,4-6,15-16,18-23,47-48H2,1-3H3,(H2,49,63)(H,50,69)(H,51,67)(H,52,68)(H,53,64)(H,54,66)(H,55,70)(H,56,72)(H,57,65)(H,58,71)/t25-,30-,31-,32-,33-,34-,38+,39-/m0/s1

> <INCHI_KEY>
RHSNSGBFUQLGRZ-UHFFFAOYSA-N

> <FORMULA>
C46H68N12O14S

> <MOLECULAR_WEIGHT>
1045.18

> <EXACT_MASS>
1044.469866092

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
107.54419429424185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-N-({[(1R)-1-{[(1S,2S)-2-hydroxy-1-{[(1R)-1-[(2-oxoethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)butanediamide

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-6.810375554256843

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.582023088829352

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.126062153357266

> <JCHEM_PKA_STRONGEST_BASIC>
10.483266178747812

> <JCHEM_POLAR_SURFACE_AREA>
434.78999999999985

> <JCHEM_REFRACTIVITY>
262.8208000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-N-({[(1R)-1-{[(1S,2S)-2-hydroxy-1-{[(1R)-1-[(2-oxoethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)succinamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0006138 (Pediocin A)

     RDKit          3D

141142  0  0  0  0  0  0  0  0999 V2000
    7.2258    1.9660    1.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458    0.8079    2.2489 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0680    1.3399    2.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.0585    0.9564 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3068    1.0119    0.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    1.0144   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    0.1875    0.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    1.9645   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8585    1.7940   -0.9774 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592    0.5567   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -0.4335   -1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    0.4381   -1.2941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9406    1.3405   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    1.1631    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1481    1.9958    2.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.2707    1.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -0.9459   -1.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -1.8816   -2.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -1.5380   -3.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622   -3.3015   -2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5612   -3.4877   -0.8027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -2.8047   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -2.0905   -1.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -2.8583    0.7938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4869   -4.1627    1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970   -5.2463    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651   -6.1099   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2239   -7.1541   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5680   -7.2616   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892   -8.2918   -1.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2327   -6.4132    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473   -5.3970    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177   -2.1817    0.6884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912   -0.8355    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139    0.0014    1.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3932   -0.3629    0.6521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9342   -0.9106   -0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3351   -0.4749   -0.8927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6609    0.7034   -1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9907    1.0866   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0247    0.2947   -1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3674    0.6791   -1.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7014   -0.8810   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3908   -1.2626   -0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5265    1.0626    0.6496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4852    1.8128    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2554    1.1556    2.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5656    3.2725    1.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3920    3.7323    0.5454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8260    3.7779    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0382    3.3206    1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3038    3.7445    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4633    5.2190    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4877    5.8762   -0.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140   -0.3627    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942    0.2404   -0.8498 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744   -1.3654    0.7143 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2839   -1.7358   -0.0350 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3108   -0.7049    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225    0.2637    0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5725   -0.6698   -0.4866 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4741    0.4284   -0.1971 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9145    0.0326   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2424   -1.2458    1.0752 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2463    1.5447   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933    1.3863   -2.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9775    2.7511   -1.0613 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7663    3.8441   -1.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6574    4.9745   -1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4203    4.8662   -0.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9569   -2.1255   -1.4412 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0121   -3.3282   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250   -2.4981   -2.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.1568    2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5509    2.8435    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6934    1.7627    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    0.1399    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3166    1.8216    3.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    2.1353    2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    0.5249    3.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024   -0.7496    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    1.7231   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    3.0238   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    1.8495   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    2.5986   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    0.7796   -2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    1.1613   -0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    2.4022   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    2.5848    1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328    2.0248    2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036   -1.3513   -0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -3.4826   -2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544   -4.0259   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -4.0999   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8259   -2.1406    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   -3.9632    2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -4.4803    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -6.0360   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7026   -7.8317   -1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6913   -8.0302   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3083   -6.5247    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901   -4.7281    1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034   -2.8545    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0974   -0.7762    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8032   -1.9933   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721   -0.4235   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8529    1.3381   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2421    2.0050   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7924    1.2361   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5084   -1.5065   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0924   -2.1914    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8524    1.5885    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5300    3.7967    2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4774    3.4238   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5100    3.3657    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8010    3.4623   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7377    4.9048    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0495    3.7313    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0720    2.2123    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1528    3.2839    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3656    3.2367   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4843    5.4092    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4758    5.6908    1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4614    5.4787   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6356    6.8967   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8723   -1.8659    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -2.6690    0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8658   -1.4015   -1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1816    0.8369    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2673   -0.2856   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5197    0.9291    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0018   -1.7020    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6818    2.8546   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0053    3.5402   -3.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6971    4.1537   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6453    5.9140   -2.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262   -1.3274   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771   -3.9010   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930   -2.9050   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959   -3.9235   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753   -3.3076   -1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
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 24 25  1  0
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 31 32  2  0
 24 33  1  0
 33 34  1  0
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M  END
Download

PDB for NP0006138 (Pediocin A)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.226   1.966   1.894  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.346   0.808   2.249  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.068   1.340   2.862  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.991   0.059   0.956  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.307   1.012   0.093  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.928   1.014  -0.056  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.221   0.188   0.597  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.280   1.964  -0.977  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.859   1.794  -0.977  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.259   0.557  -1.283  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.976  -0.434  -1.544  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.233   0.438  -1.294  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.941   1.341  -0.363  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.585   1.163   1.048  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.148   1.996   2.032  0.00  0.00           N+0
HETATM   16  O   UNK     0       0.221   0.271   1.380  0.00  0.00           O+0
HETATM   17  N   UNK     0      -0.584  -0.946  -1.252  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.540  -1.882  -2.306  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.127  -1.538  -3.451  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.962  -3.301  -2.142  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.561  -3.488  -0.803  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.751  -2.805  -0.500  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.262  -2.091  -1.438  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.421  -2.858   0.794  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.487  -4.163   1.497  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.197  -5.246   0.823  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.565  -6.110  -0.029  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.224  -7.154  -0.682  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.568  -7.262  -0.411  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.289  -8.292  -1.039  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.233  -6.413   0.439  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.547  -5.397   1.063  0.00  0.00           C+0
HETATM   33  N   UNK     0      -4.718  -2.182   0.688  0.00  0.00           N+0
HETATM   34  C   UNK     0      -4.991  -0.836   0.827  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.114   0.001   1.083  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.393  -0.363   0.652  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.934  -0.911  -0.695  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.335  -0.475  -0.893  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.661   0.703  -1.525  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.991   1.087  -1.701  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.025   0.295  -1.246  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.367   0.679  -1.421  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.701  -0.881  -0.616  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.391  -1.263  -0.440  0.00  0.00           C+0
HETATM   45  N   UNK     0      -6.527   1.063   0.650  0.00  0.00           N+0
HETATM   46  C   UNK     0      -7.485   1.813   1.396  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.255   1.156   2.115  0.00  0.00           O+0
HETATM   48  C   UNK     0      -7.566   3.272   1.322  0.00  0.00           C+0
HETATM   49  N   UNK     0      -6.392   3.732   0.545  0.00  0.00           N+0
HETATM   50  C   UNK     0      -8.826   3.778   0.594  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.038   3.321   1.323  0.00  0.00           C+0
HETATM   52  C   UNK     0     -11.304   3.744   0.660  0.00  0.00           C+0
HETATM   53  C   UNK     0     -11.463   5.219   0.527  0.00  0.00           C+0
HETATM   54  N   UNK     0     -10.488   5.876  -0.287  0.00  0.00           N+0
HETATM   55  C   UNK     0       7.214  -0.363   0.256  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.494   0.240  -0.850  0.00  0.00           O+0
HETATM   57  N   UNK     0       8.074  -1.365   0.714  0.00  0.00           N+0
HETATM   58  C   UNK     0       9.284  -1.736  -0.035  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.311  -0.705   0.130  0.00  0.00           C+0
HETATM   60  O   UNK     0      10.023   0.264   0.920  0.00  0.00           O+0
HETATM   61  N   UNK     0      11.572  -0.670  -0.487  0.00  0.00           N+0
HETATM   62  C   UNK     0      12.474   0.428  -0.197  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.915   0.033  -0.179  0.00  0.00           C+0
HETATM   64  S   UNK     0      14.242  -1.246   1.075  0.00  0.00           S+0
HETATM   65  C   UNK     0      12.246   1.545  -1.164  0.00  0.00           C+0
HETATM   66  O   UNK     0      11.393   1.386  -2.063  0.00  0.00           O+0
HETATM   67  N   UNK     0      12.977   2.751  -1.061  0.00  0.00           N+0
HETATM   68  C   UNK     0      12.766   3.844  -1.982  0.00  0.00           C+0
HETATM   69  C   UNK     0      13.657   4.974  -1.641  0.00  0.00           C+0
HETATM   70  O   UNK     0      14.420   4.866  -0.712  0.00  0.00           O+0
HETATM   71  C   UNK     0       8.957  -2.126  -1.441  0.00  0.00           C+0
HETATM   72  C   UNK     0       8.012  -3.328  -1.345  0.00  0.00           C+0
HETATM   73  O   UNK     0      10.125  -2.498  -2.141  0.00  0.00           O+0
HETATM   74  H   UNK     0       8.004   2.157   2.636  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.551   2.844   1.706  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.693   1.763   0.891  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.856   0.140   2.963  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.317   1.822   3.822  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.625   2.135   2.220  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.338   0.525   3.079  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.302  -0.750   1.204  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.900   1.723  -0.437  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.495   3.024  -0.667  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.687   1.849  -2.007  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.207   2.599  -0.750  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.490   0.780  -2.365  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.042   1.161  -0.516  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.770   2.402  -0.673  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.980   2.585   1.817  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.733   2.025   2.989  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.904  -1.351  -0.305  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.747  -3.483  -2.873  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.154  -4.026  -2.268  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.119  -4.100  -0.105  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.826  -2.141   1.449  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.030  -3.963   2.478  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.471  -4.480   1.854  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.489  -6.036  -0.244  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.703  -7.832  -1.356  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.691  -8.030  -1.928  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.308  -6.525   0.639  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.090  -4.728   1.750  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.503  -2.854   0.476  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.097  -0.776   1.400  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.803  -1.993  -0.775  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.272  -0.424  -1.452  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.853   1.338  -1.890  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.242   2.005  -2.190  0.00  0.00           H+0
HETATM  109  H   UNK     0     -12.792   1.236  -0.686  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.508  -1.506  -0.256  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.092  -2.191   0.056  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.852   1.589   0.036  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.530   3.797   2.277  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.477   3.424  -0.429  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.510   3.366   0.952  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.801   3.462  -0.460  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.738   4.905   0.707  0.00  0.00           H+0
HETATM  118  H   UNK     0     -10.050   3.731   2.384  0.00  0.00           H+0
HETATM  119  H   UNK     0     -10.072   2.212   1.484  0.00  0.00           H+0
HETATM  120  H   UNK     0     -12.153   3.284   1.239  0.00  0.00           H+0
HETATM  121  H   UNK     0     -11.366   3.237  -0.347  0.00  0.00           H+0
HETATM  122  H   UNK     0     -12.484   5.409   0.126  0.00  0.00           H+0
HETATM  123  H   UNK     0     -11.476   5.691   1.553  0.00  0.00           H+0
HETATM  124  H   UNK     0     -10.461   5.479  -1.249  0.00  0.00           H+0
HETATM  125  H   UNK     0     -10.636   6.897  -0.351  0.00  0.00           H+0
HETATM  126  H   UNK     0       7.872  -1.866   1.596  0.00  0.00           H+0
HETATM  127  H   UNK     0       9.688  -2.669   0.459  0.00  0.00           H+0
HETATM  128  H   UNK     0      11.866  -1.401  -1.134  0.00  0.00           H+0
HETATM  129  H   UNK     0      12.182   0.837   0.812  0.00  0.00           H+0
HETATM  130  H   UNK     0      14.267  -0.286  -1.174  0.00  0.00           H+0
HETATM  131  H   UNK     0      14.520   0.929   0.140  0.00  0.00           H+0
HETATM  132  H   UNK     0      13.002  -1.702   1.611  0.00  0.00           H+0
HETATM  133  H   UNK     0      13.682   2.855  -0.303  0.00  0.00           H+0
HETATM  134  H   UNK     0      13.005   3.540  -3.037  0.00  0.00           H+0
HETATM  135  H   UNK     0      11.697   4.154  -1.921  0.00  0.00           H+0
HETATM  136  H   UNK     0      13.645   5.914  -2.212  0.00  0.00           H+0
HETATM  137  H   UNK     0       8.426  -1.327  -1.977  0.00  0.00           H+0
HETATM  138  H   UNK     0       8.277  -3.901  -0.418  0.00  0.00           H+0
HETATM  139  H   UNK     0       6.993  -2.905  -1.206  0.00  0.00           H+0
HETATM  140  H   UNK     0       8.096  -3.924  -2.265  0.00  0.00           H+0
HETATM  141  H   UNK     0      10.475  -3.308  -1.655  0.00  0.00           H+0
CONECT    1    2   74   75   76                                             
CONECT    2    1    3    4   77                                             
CONECT    3    2   78   79   80                                             
CONECT    4    2    5   55   81                                             
CONECT    5    4    6   82                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   83   84                                             
CONECT    9    8   10   85                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17   86                                             
CONECT   13   12   14   87   88                                             
CONECT   14   13   15   16                                                  
CONECT   15   14   89   90                                                  
CONECT   16   14                                                            
CONECT   17   12   18   91                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   92   93                                             
CONECT   21   20   22   94                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   33   95                                             
CONECT   25   24   26   96   97                                             
CONECT   26   25   27   32                                                  
CONECT   27   26   28   98                                                  
CONECT   28   27   29   99                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29  100                                                       
CONECT   31   29   32  101                                                  
CONECT   32   31   26  102                                                  
CONECT   33   24   34  103                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   45  104                                             
CONECT   37   36   38  105  106                                             
CONECT   38   37   39   44                                                  
CONECT   39   38   40  107                                                  
CONECT   40   39   41  108                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  109                                                       
CONECT   43   41   44  110                                                  
CONECT   44   43   38  111                                                  
CONECT   45   36   46  112                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50  113                                             
CONECT   49   48  114  115                                                  
CONECT   50   48   51  116  117                                             
CONECT   51   50   52  118  119                                             
CONECT   52   51   53  120  121                                             
CONECT   53   52   54  122  123                                             
CONECT   54   53  124  125                                                  
CONECT   55    4   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58  126                                                  
CONECT   58   57   59   71  127                                             
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62  128                                                  
CONECT   62   61   63   65  129                                             
CONECT   63   62   64  130  131                                             
CONECT   64   63  132                                                       
CONECT   65   62   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68  133                                                  
CONECT   68   67   69  134  135                                             
CONECT   69   68   70  136                                                  
CONECT   70   69                                                            
CONECT   71   58   72   73  137                                             
CONECT   72   71  138  139  140                                             
CONECT   73   71  141                                                       
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    1                                                            
CONECT   77    2                                                            
CONECT   78    3                                                            
CONECT   79    3                                                            
CONECT   80    3                                                            
CONECT   81    4                                                            
CONECT   82    5                                                            
CONECT   83    8                                                            
CONECT   84    8                                                            
CONECT   85    9                                                            
CONECT   86   12                                                            
CONECT   87   13                                                            
CONECT   88   13                                                            
CONECT   89   15                                                            
CONECT   90   15                                                            
CONECT   91   17                                                            
CONECT   92   20                                                            
CONECT   93   20                                                            
CONECT   94   21                                                            
CONECT   95   24                                                            
CONECT   96   25                                                            
CONECT   97   25                                                            
CONECT   98   27                                                            
CONECT   99   28                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   36                                                            
CONECT  105   37                                                            
CONECT  106   37                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   42                                                            
CONECT  110   43                                                            
CONECT  111   44                                                            
CONECT  112   45                                                            
CONECT  113   48                                                            
CONECT  114   49                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   51                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   52                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   54                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   61                                                            
CONECT  129   62                                                            
CONECT  130   63                                                            
CONECT  131   63                                                            
CONECT  132   64                                                            
CONECT  133   67                                                            
CONECT  134   68                                                            
CONECT  135   68                                                            
CONECT  136   69                                                            
CONECT  137   71                                                            
CONECT  138   72                                                            
CONECT  139   72                                                            
CONECT  140   72                                                            
CONECT  141   73                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  284    0
END
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3D PDB for NP0006138 (Pediocin A)

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SMILES for NP0006138 (Pediocin A)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])=O)C([H])([H])S[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]
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INCHI for NP0006138 (Pediocin A)
InChI=1S/C46H68N12O14S/c1-24(2)38(45(71)58-39(25(3)60)46(72)56-34(23-73)43(69)50-16-17-59)57-37(65)22-52-42(68)33(20-35(49)63)53-36(64)21-51-41(67)31(18-26-7-11-28(61)12-8-26)55-44(70)32(19-27-9-13-29(62)14-10-27)54-40(66)30(48)6-4-5-15-47/h7-14,17,24-25,30-34,38-39,60-62,73H,4-6,15-16,18-23,47-48H2,1-3H3,(H2,49,63)(H,50,69)(H,51,67)(H,52,68)(H,53,64)(H,54,66)(H,55,70)(H,56,72)(H,57,65)(H,58,71)/t25-,30-,31-,32-,33-,34-,38+,39-/m0/s1
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Synonyms
ValueSource
2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-N-{[(1-{[2-hydroxy-1-({1-[(2-oxoethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]methyl}butanediimidateGenerator
2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-N-{[(1-{[2-hydroxy-1-({1-[(2-oxoethyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]methyl}butanediimidateGenerator
2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]-N-{[(1-{[2-hydroxy-1-({1-[(2-oxoethyl)-C-hydroxycarbonimidoyl]-2-sulphanylethyl}-C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]methyl}butanediimidic acidGenerator
Chemical FormulaC46H68N12O14S
Average Mass1045.1800 Da
Monoisotopic Mass1044.46987 Da
IUPAC Name(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-N-({[(1R)-1-{[(1S,2S)-2-hydroxy-1-{[(1R)-1-[(2-oxoethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)butanediamide
Traditional Name(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-N-({[(1R)-1-{[(1S,2S)-2-hydroxy-1-{[(1R)-1-[(2-oxoethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}propyl]carbamoyl}-2-methylpropyl]carbamoyl}methyl)succinamide
CAS Registry NumberNot Available
SMILES
CC(C)C(NC(=O)CNC(=O)C(CC(N)=O)NC(=O)CNC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CCCCN)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NCC=O
InChI Identifier
InChI=1S/C46H68N12O14S/c1-24(2)38(45(71)58-39(25(3)60)46(72)56-34(23-73)43(69)50-16-17-59)57-37(65)22-52-42(68)33(20-35(49)63)53-36(64)21-51-41(67)31(18-26-7-11-28(61)12-8-26)55-44(70)32(19-27-9-13-29(62)14-10-27)54-40(66)30(48)6-4-5-15-47/h7-14,17,24-25,30-34,38-39,60-62,73H,4-6,15-16,18-23,47-48H2,1-3H3,(H2,49,63)(H,50,69)(H,51,67)(H,52,68)(H,53,64)(H,54,66)(H,55,70)(H,56,72)(H,57,65)(H,58,71)
InChI KeyRHSNSGBFUQLGRZ-UHFFFAOYSA-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
PediococcusNPAtlas
Pediococcus pentosaceusLOTUS Database
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
logP0.02ALOGPS
logP-6.8ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.13ChemAxon
pKa (Strongest Basic)10.48ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count16ChemAxon
Polar Surface Area434.79 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity262.82 m³·mol⁻¹ChemAxon
Polarizability107.54 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA004837  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444486  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584442  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Daeschel MA, Klaenhammer TR: Association of a 13.6-Megadalton Plasmid in Pediococcus pentosaceus with Bacteriocin Activity. Appl Environ Microbiol. 1985 Dec;50(6):1538-41. doi: 10.1128/AEM.50.6.1538-1541.1985. [PubMed:16346954  ]