Np mrd loader

Showing NP-Card for Pseudoalterobactin B (NP0005052)

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Record Information
Version2.0
Created at2020-12-09 02:24:33 UTC
Updated at2021-07-15 16:50:55 UTC
NP-MRD IDNP0005052
Secondary Accession NumbersNone
Natural Product Identification
Common NamePseudoalterobactin B
Provided ByNPAtlasNPAtlas Logo
Description Pseudoalterobactin B is found in Pseudoalteromonas. Based on a literature review very few articles have been published on 3-({2-[(4-amino-8-{[(2,3-dihydroxy-4-sulfophenyl)(hydroxy)methylidene]amino}-1,3-dihydroxyoctylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-3-{[9-(3-carbamimidamidopropyl)-6-[carboxy(hydroxy)methyl]-2,5,8,11-tetrahydroxy-1,4,7,10-tetraazacyclohexadeca-1,4,7,10-tetraen-12-yl]-C-hydroxycarbonimidoyl}-2-hydroxypropanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0005052 (Pseudoalterobactin B)


  Mrv1652307012118003D          

139140  0  0  0  0            999 V2000
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 61125  1  6  0  0  0
 62126  1  0  0  0  0
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 69136  1  0  0  0  0
 72137  1  6  0  0  0
 73138  1  0  0  0  0
 76139  1  0  0  0  0
M  END
Download

3D MOL for NP0005052 (Pseudoalterobactin B)

     RDKit          3D

139140  0  0  0  0  0  0  0  0999 V2000
    2.3760    3.0855   -2.5369 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    2.7510   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    3.4921   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    1.6082   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    0.3168   -0.6728 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0264    0.4494    0.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    0.9369    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.2927   -1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    1.0684    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605    1.9038    0.6596 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1456    3.2029    0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174    1.3088   -0.3090 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    1.1105   -1.6532 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6814    2.3307   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    1.8445   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7417    2.8260   -1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6936    3.2673   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6521    2.3417   -0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    1.2148    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3938    0.8848    1.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6871    0.3739    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9243    0.7119    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0170   -0.0968    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8741   -1.2029    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2924   -2.1829    1.9103 S   0  0  2  0  0  6  0  0  0  0  0  0
   17.5960   -2.1934    3.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4794   -1.6220    1.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9853   -3.7266    1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6663   -1.5489    2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5161   -2.6647    2.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5300   -0.7489    1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3622   -1.1531    2.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -0.7597   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -1.4375    0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   -1.0310   -0.9687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -2.0763   -0.5459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2304   -1.2488   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -0.2931    0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -1.3831   -0.3798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -0.4671    0.1731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5286   -1.1546    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420   -2.6679    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0162   -3.0010    1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5615   -4.3239    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1631   -4.3654   -0.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4671   -3.9331   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7494   -3.8719   -1.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4978   -3.5584    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5789   -2.7524   -0.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6769   -1.9314   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6272   -2.1706   -2.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8212   -0.7658   -1.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5933    0.5306   -1.4665 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8326    1.5941   -1.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9964    0.8196   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7354    1.9159    0.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6763   -0.1385    0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5863   -0.8031   -0.8646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2814   -0.5133   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5092   -1.5487   -1.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5645    0.7762   -1.3484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7647    1.7753   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    3.0732   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3436    3.9710    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9327    3.3819    1.9755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6872    3.0668    2.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0764    2.4800    4.1198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0820    3.2915    2.9792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1669    0.5352   -1.6774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299    0.3781   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    1.1940   -1.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -3.0075   -1.6382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1970   -3.4638   -2.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -4.2849   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -5.3515   -1.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -4.2745   -0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    2.4839   -3.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    3.9177   -2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    1.7970    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851    1.4369   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    0.1735   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9998    1.3689    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1641    2.0797    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394    3.3303   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9214    0.3689    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0005052 (Pseudoalterobactin B)


  Mrv1652307012118003D          

139140  0  0  0  0            999 V2000
    2.3760    3.0855   -2.5369 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    2.7510   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    3.4921   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    1.6082   -0.8199 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9977    0.3168   -0.6728 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0264    0.4494    0.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    0.9369    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.2927   -1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    1.0684    1.0874 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5605    1.9038    0.6596 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1456    3.2029    0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174    1.3088   -0.3090 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    1.1105   -1.6532 N   0  0  1  0  0  0  0  0  0  0  0  0
    8.6814    2.3307   -0.4215 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0005052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C1=C([H])C([H])=C(C(O[H])=C1O[H])[S](=O)(=O)O[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])[C@]([H])(O[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H63N13O21S/c42-18(6-1-3-12-47-33(63)17-9-10-23(76(73,74)75)30(60)29(17)59)22(55)15-25(57)50-21(14-24(43)56)36(66)54-28(32(62)40(71)72)38(68)52-19-7-2-4-11-46-26(58)16-49-37(67)27(31(61)39(69)70)53-35(65)20(51-34(19)64)8-5-13-48-41(44)45/h9-10,18-22,27-28,31-32,55,59-62H,1-8,11-16,42H2,(H2,43,56)(H,46,58)(H,47,63)(H,49,67)(H,50,57)(H,51,64)(H,52,68)(H,53,65)(H,54,66)(H,69,70)(H,71,72)(H4,44,45,48)(H,73,74,75)/t18-,19+,20+,21+,22-,27+,28+,31-,32+/m0/s1

> <INCHI_KEY>
FMENUGFMERBZKJ-UHFFFAOYSA-N

> <FORMULA>
C41H63N13O21S

> <MOLECULAR_WEIGHT>
1106.09

> <EXACT_MASS>
1105.398217275

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
106.85767054137736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-3-[(2R)-2-[(3S,4S)-4-amino-8-[(2,3-dihydroxy-4-sulfophenyl)formamido]-3-hydroxyoctanamido]-3-carbamoylpropanamido]-3-{[(6R,9R,12R)-6-[(S)-carboxy(hydroxy)methyl]-9-{3-[(diaminomethylidene)amino]propyl}-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-12.675716867707258

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.7656565709659366

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.5335527534674176

> <JCHEM_PKA_STRONGEST_BASIC>
11.05323247818603

> <JCHEM_POLAR_SURFACE_AREA>
596.43

> <JCHEM_REFRACTIVITY>
252.23550000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-3-[(2R)-2-[(3S,4S)-4-amino-8-[(2,3-dihydroxy-4-sulfophenyl)formamido]-3-hydroxyoctanamido]-3-carbamoylpropanamido]-3-{[(6R,9R,12R)-6-[(S)-carboxy(hydroxy)methyl]-9-{3-[(diaminomethylidene)amino]propyl}-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-2-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0005052 (Pseudoalterobactin B)

     RDKit          3D

139140  0  0  0  0  0  0  0  0999 V2000
    2.3760    3.0855   -2.5369 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    2.7510   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    3.4921   -0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    1.6082   -0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977    0.3168   -0.6728 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0264    0.4494    0.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    0.9369    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.2927   -1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    1.0684    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605    1.9038    0.6596 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1456    3.2029    0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174    1.3088   -0.3090 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    1.1105   -1.6532 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6814    2.3307   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    1.8445   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7417    2.8260   -1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6936    3.2673   -0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6521    2.3417   -0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5147    1.2148    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3938    0.8848    1.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6871    0.3739    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9243    0.7119    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0170   -0.0968    0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8741   -1.2029    1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2924   -2.1829    1.9103 S   0  0  2  0  0  6  0  0  0  0  0  0
   17.5960   -2.1934    3.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4794   -1.6220    1.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9853   -3.7266    1.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6663   -1.5489    2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5161   -2.6647    2.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5300   -0.7489    1.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3622   -1.1531    2.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -0.7597   -0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -1.4375    0.7752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090   -1.0310   -0.9687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -2.0763   -0.5459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2304   -1.2488   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -0.2931    0.7255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -1.3831   -0.3798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5981   -0.4671    0.1731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5286   -1.1546    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420   -2.6679    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0162   -3.0010    1.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5615   -4.3239    1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1631   -4.3654   -0.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4671   -3.9331   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7494   -3.8719   -1.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4978   -3.5584    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5789   -2.7524   -0.1096 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6769   -1.9314   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6272   -2.1706   -2.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8212   -0.7658   -1.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5933    0.5306   -1.4665 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8326    1.5941   -1.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9964    0.8196   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7354    1.9159    0.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6763   -0.1385    0.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5863   -0.8031   -0.8646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2814   -0.5133   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5092   -1.5487   -1.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5645    0.7762   -1.3484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7647    1.7753   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    3.0732   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3436    3.9710    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9327    3.3819    1.9755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6872    3.0668    2.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0764    2.4800    4.1198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0820    3.2915    2.9792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1669    0.5352   -1.6774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299    0.3781   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    1.1940   -1.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -3.0075   -1.6382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1970   -3.4638   -2.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9408   -4.2849   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987   -5.3515   -1.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -4.2745   -0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590    2.4839   -3.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    3.9177   -2.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    1.7970    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851    1.4369   -1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    0.1735   -1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    0.1687    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818    0.0172    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    1.3689    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1641    2.0797    1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394    3.3303   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9214    0.3689    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390    1.9419   -2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3023    0.2160   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3019    3.3051   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1864    2.4236    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043    0.8218   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546    1.7359   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2326    3.7424   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3644    2.4409   -2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1316    3.7023    0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2256    4.2082   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6644    2.5982   -0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0921    1.5746   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9842    0.1913    0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7234   -3.9993    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6130   -2.9428    3.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4773   -0.7980    2.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -0.5122   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -2.6061    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9334   -2.0842   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9733    0.2177    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5321   -0.6872    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805   -1.0255    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -3.1979    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005   -3.0154   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7562   -2.2130    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9115   -2.9357    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548   -5.1071    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2828   -4.6572    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5673   -4.7612   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0612   -3.1560    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9179   -4.5598    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4611   -2.8338    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6878   -0.8678   -2.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4626    0.4406   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2075    2.4710   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0368    0.0822    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7755   -1.1592    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0885    1.2465   -2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4877    1.3698    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8569    2.0055   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9511    2.9191   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3379    3.5741   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8391    4.9542    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4361    4.1757    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6820    1.5195    4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0226    3.0271    4.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7747    2.6216    2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4621    4.2052    3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307    0.4658   -2.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -2.6024   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -3.9049   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900   -5.1008    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  6
 24 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
  5 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  2  0
 55 57  1  0
 52 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  2  3
 66 67  1  0
 66 68  1  0
 61 69  1  0
 69 70  1  0
 70 71  2  0
 36 72  1  0
 72 73  1  0
 72 74  1  0
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 31 21  1  0
 70 40  1  0
  1 77  1  0
  1 78  1  0
  4 79  1  0
  4 80  1  0
  5 81  1  6
  6 82  1  0
  9 83  1  0
  9 84  1  0
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 72137  1  6
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 76139  1  0
M  END
Download

PDB for NP0005052 (Pseudoalterobactin B)

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  N   UNK     0       2.376   3.086  -2.537  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.028   2.751  -1.199  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.489   3.492  -0.270  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.174   1.608  -0.820  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.998   0.317  -0.673  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.026   0.449   0.317  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.321   0.937   0.073  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.569   1.293  -1.112  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.400   1.068   1.087  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.561   1.904   0.660  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.146   3.203   0.314  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.517   1.309  -0.309  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.000   1.111  -1.653  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.681   2.331  -0.422  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.689   1.845  -1.443  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.742   2.826  -1.696  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.694   3.267  -0.695  0.00  0.00           C+0
HETATM   18  N   UNK     0      12.652   2.342  -0.195  0.00  0.00           N+0
HETATM   19  C   UNK     0      12.515   1.215   0.588  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.394   0.885   1.010  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.687   0.374   0.950  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.924   0.712   0.440  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.017  -0.097   0.755  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.874  -1.203   1.551  0.00  0.00           C+0
HETATM   25  S   UNK     0      17.292  -2.183   1.910  0.00  0.00           S+0
HETATM   26  O   UNK     0      17.596  -2.193   3.379  0.00  0.00           O+0
HETATM   27  O   UNK     0      18.479  -1.622   1.182  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.985  -3.727   1.328  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.666  -1.549   2.059  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.516  -2.665   2.863  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.530  -0.749   1.760  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.362  -1.153   2.302  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.061  -0.760  -0.248  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.301  -1.438   0.775  0.00  0.00           O+0
HETATM   35  N   UNK     0      -0.109  -1.031  -0.969  0.00  0.00           N+0
HETATM   36  C   UNK     0      -1.094  -2.076  -0.546  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.230  -1.249  -0.068  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.901  -0.293   0.726  0.00  0.00           O+0
HETATM   39  N   UNK     0      -3.549  -1.383  -0.380  0.00  0.00           N+0
HETATM   40  C   UNK     0      -4.598  -0.467   0.173  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.529  -1.155   1.048  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.642  -2.668   0.906  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.016  -3.001   1.465  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.561  -4.324   1.079  0.00  0.00           C+0
HETATM   45  N   UNK     0      -8.163  -4.365  -0.233  0.00  0.00           N+0
HETATM   46  C   UNK     0      -9.467  -3.933  -0.567  0.00  0.00           C+0
HETATM   47  O   UNK     0      -9.749  -3.872  -1.796  0.00  0.00           O+0
HETATM   48  C   UNK     0     -10.498  -3.558   0.396  0.00  0.00           C+0
HETATM   49  N   UNK     0     -11.579  -2.752  -0.110  0.00  0.00           N+0
HETATM   50  C   UNK     0     -11.677  -1.931  -1.216  0.00  0.00           C+0
HETATM   51  O   UNK     0     -12.627  -2.171  -2.050  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.821  -0.766  -1.607  0.00  0.00           C+0
HETATM   53  C   UNK     0     -11.593   0.531  -1.466  0.00  0.00           C+0
HETATM   54  O   UNK     0     -10.833   1.594  -1.950  0.00  0.00           O+0
HETATM   55  C   UNK     0     -11.996   0.820  -0.092  0.00  0.00           C+0
HETATM   56  O   UNK     0     -11.735   1.916   0.440  0.00  0.00           O+0
HETATM   57  O   UNK     0     -12.676  -0.139   0.625  0.00  0.00           O+0
HETATM   58  N   UNK     0      -9.586  -0.803  -0.865  0.00  0.00           N+0
HETATM   59  C   UNK     0      -8.281  -0.513  -1.189  0.00  0.00           C+0
HETATM   60  O   UNK     0      -7.509  -1.549  -1.400  0.00  0.00           O+0
HETATM   61  C   UNK     0      -7.564   0.776  -1.348  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.765   1.775  -0.262  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.042   3.073  -0.459  0.00  0.00           C+0
HETATM   64  C   UNK     0      -7.344   3.971   0.745  0.00  0.00           C+0
HETATM   65  N   UNK     0      -6.933   3.382   1.976  0.00  0.00           N+0
HETATM   66  C   UNK     0      -7.687   3.067   2.969  0.00  0.00           C+0
HETATM   67  N   UNK     0      -7.076   2.480   4.120  0.00  0.00           N+0
HETATM   68  N   UNK     0      -9.082   3.292   2.979  0.00  0.00           N+0
HETATM   69  N   UNK     0      -6.167   0.535  -1.677  0.00  0.00           N+0
HETATM   70  C   UNK     0      -5.030   0.378  -0.927  0.00  0.00           C+0
HETATM   71  O   UNK     0      -4.059   1.194  -1.283  0.00  0.00           O+0
HETATM   72  C   UNK     0      -1.427  -3.007  -1.638  0.00  0.00           C+0
HETATM   73  O   UNK     0      -0.197  -3.464  -2.202  0.00  0.00           O+0
HETATM   74  C   UNK     0      -1.941  -4.285  -0.997  0.00  0.00           C+0
HETATM   75  O   UNK     0      -1.299  -5.351  -1.151  0.00  0.00           O+0
HETATM   76  O   UNK     0      -3.086  -4.274  -0.261  0.00  0.00           O+0
HETATM   77  H   UNK     0       2.059   2.484  -3.313  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.940   3.918  -2.740  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.564   1.797   0.062  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.485   1.437  -1.681  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.443   0.174  -1.660  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.801   0.169   1.305  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.782   0.017   1.248  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.000   1.369   2.088  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.164   2.080   1.612  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.039   3.330  -0.645  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.921   0.369   0.053  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.039   1.942  -2.249  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.302   0.216  -2.047  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.302   3.305  -0.730  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.186   2.424   0.552  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.004   0.822  -1.181  0.00  0.00           H+0
HETATM   93  H   UNK     0       9.055   1.736  -2.401  0.00  0.00           H+0
HETATM   94  H   UNK     0      10.233   3.742  -2.166  0.00  0.00           H+0
HETATM   95  H   UNK     0      11.364   2.441  -2.602  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.132   3.702   0.233  0.00  0.00           H+0
HETATM   97  H   UNK     0      12.226   4.208  -1.041  0.00  0.00           H+0
HETATM   98  H   UNK     0      13.664   2.598  -0.502  0.00  0.00           H+0
HETATM   99  H   UNK     0      15.092   1.575  -0.200  0.00  0.00           H+0
HETATM  100  H   UNK     0      16.984   0.191   0.330  0.00  0.00           H+0
HETATM  101  H   UNK     0      17.723  -3.999   0.746  0.00  0.00           H+0
HETATM  102  H   UNK     0      13.613  -2.943   3.258  0.00  0.00           H+0
HETATM  103  H   UNK     0      11.477  -0.798   2.268  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.333  -0.512  -1.829  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.594  -2.606   0.284  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.933  -2.084  -1.033  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.973   0.218   0.852  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.532  -0.687   1.074  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.181  -1.026   2.124  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.914  -3.198   1.591  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.601  -3.015  -0.128  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.756  -2.213   1.231  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.912  -2.936   2.594  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.755  -5.107   1.107  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.283  -4.657   1.866  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.567  -4.761  -1.013  0.00  0.00           H+0
HETATM  117  H   UNK     0     -10.061  -3.156   1.357  0.00  0.00           H+0
HETATM  118  H   UNK     0     -10.918  -4.560   0.757  0.00  0.00           H+0
HETATM  119  H   UNK     0     -12.461  -2.834   0.513  0.00  0.00           H+0
HETATM  120  H   UNK     0     -10.688  -0.868  -2.723  0.00  0.00           H+0
HETATM  121  H   UNK     0     -12.463   0.441  -2.159  0.00  0.00           H+0
HETATM  122  H   UNK     0     -11.207   2.471  -1.659  0.00  0.00           H+0
HETATM  123  H   UNK     0     -13.037   0.082   1.525  0.00  0.00           H+0
HETATM  124  H   UNK     0      -9.775  -1.159   0.151  0.00  0.00           H+0
HETATM  125  H   UNK     0      -8.088   1.246  -2.247  0.00  0.00           H+0
HETATM  126  H   UNK     0      -7.488   1.370   0.737  0.00  0.00           H+0
HETATM  127  H   UNK     0      -8.857   2.006  -0.166  0.00  0.00           H+0
HETATM  128  H   UNK     0      -5.951   2.919  -0.483  0.00  0.00           H+0
HETATM  129  H   UNK     0      -7.338   3.574  -1.400  0.00  0.00           H+0
HETATM  130  H   UNK     0      -6.839   4.954   0.637  0.00  0.00           H+0
HETATM  131  H   UNK     0      -8.436   4.176   0.697  0.00  0.00           H+0
HETATM  132  H   UNK     0      -6.682   1.520   4.118  0.00  0.00           H+0
HETATM  133  H   UNK     0      -7.023   3.027   4.997  0.00  0.00           H+0
HETATM  134  H   UNK     0      -9.775   2.622   2.640  0.00  0.00           H+0
HETATM  135  H   UNK     0      -9.462   4.205   3.363  0.00  0.00           H+0
HETATM  136  H   UNK     0      -6.031   0.466  -2.755  0.00  0.00           H+0
HETATM  137  H   UNK     0      -2.102  -2.602  -2.364  0.00  0.00           H+0
HETATM  138  H   UNK     0       0.267  -3.905  -1.449  0.00  0.00           H+0
HETATM  139  H   UNK     0      -3.390  -5.101   0.217  0.00  0.00           H+0
CONECT    1    2   77   78                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   79   80                                             
CONECT    5    4    6   33   81                                             
CONECT    6    5    7   82                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   83   84                                             
CONECT   10    9   11   12   85                                             
CONECT   11   10   86                                                       
CONECT   12   10   13   14   87                                             
CONECT   13   12   88   89                                                  
CONECT   14   12   15   90   91                                             
CONECT   15   14   16   92   93                                             
CONECT   16   15   17   94   95                                             
CONECT   17   16   18   96   97                                             
CONECT   18   17   19   98                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   31                                                  
CONECT   22   21   23   99                                                  
CONECT   23   22   24  100                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25  101                                                       
CONECT   29   24   30   31                                                  
CONECT   30   29  102                                                       
CONECT   31   29   32   21                                                  
CONECT   32   31  103                                                       
CONECT   33    5   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36  104                                                  
CONECT   36   35   37   72  105                                             
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40  106                                                  
CONECT   40   39   41   70  107                                             
CONECT   41   40   42  108  109                                             
CONECT   42   41   43  110  111                                             
CONECT   43   42   44  112  113                                             
CONECT   44   43   45  114  115                                             
CONECT   45   44   46  116                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49  117  118                                             
CONECT   49   48   50  119                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   58  120                                             
CONECT   53   52   54   55  121                                             
CONECT   54   53  122                                                       
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55  123                                                       
CONECT   58   52   59  124                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   69  125                                             
CONECT   62   61   63  126  127                                             
CONECT   63   62   64  128  129                                             
CONECT   64   63   65  130  131                                             
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66  132  133                                                  
CONECT   68   66  134  135                                                  
CONECT   69   61   70  136                                                  
CONECT   70   69   71   40                                                  
CONECT   71   70                                                            
CONECT   72   36   73   74  137                                             
CONECT   73   72  138                                                       
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74  139                                                       
CONECT   77    1                                                            
CONECT   78    1                                                            
CONECT   79    4                                                            
CONECT   80    4                                                            
CONECT   81    5                                                            
CONECT   82    6                                                            
CONECT   83    9                                                            
CONECT   84    9                                                            
CONECT   85   10                                                            
CONECT   86   11                                                            
CONECT   87   12                                                            
CONECT   88   13                                                            
CONECT   89   13                                                            
CONECT   90   14                                                            
CONECT   91   14                                                            
CONECT   92   15                                                            
CONECT   93   15                                                            
CONECT   94   16                                                            
CONECT   95   16                                                            
CONECT   96   17                                                            
CONECT   97   17                                                            
CONECT   98   18                                                            
CONECT   99   22                                                            
CONECT  100   23                                                            
CONECT  101   28                                                            
CONECT  102   30                                                            
CONECT  103   32                                                            
CONECT  104   35                                                            
CONECT  105   36                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   54                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   61                                                            
CONECT  126   62                                                            
CONECT  127   62                                                            
CONECT  128   63                                                            
CONECT  129   63                                                            
CONECT  130   64                                                            
CONECT  131   64                                                            
CONECT  132   67                                                            
CONECT  133   67                                                            
CONECT  134   68                                                            
CONECT  135   68                                                            
CONECT  136   69                                                            
CONECT  137   72                                                            
CONECT  138   73                                                            
CONECT  139   76                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  280    0
END
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3D PDB for NP0005052 (Pseudoalterobactin B)

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SMILES for NP0005052 (Pseudoalterobactin B)
[H]OC(=O)[C@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C1=C([H])C([H])=C(C(O[H])=C1O[H])[S](=O)(=O)O[H])C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])[C@]([H])(O[H])C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
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INCHI for NP0005052 (Pseudoalterobactin B)
InChI=1S/C41H63N13O21S/c42-18(6-1-3-12-47-33(63)17-9-10-23(76(73,74)75)30(60)29(17)59)22(55)15-25(57)50-21(14-24(43)56)36(66)54-28(32(62)40(71)72)38(68)52-19-7-2-4-11-46-26(58)16-49-37(67)27(31(61)39(69)70)53-35(65)20(51-34(19)64)8-5-13-48-41(44)45/h9-10,18-22,27-28,31-32,55,59-62H,1-8,11-16,42H2,(H2,43,56)(H,46,58)(H,47,63)(H,49,67)(H,50,57)(H,51,64)(H,52,68)(H,53,65)(H,54,66)(H,69,70)(H,71,72)(H4,44,45,48)(H,73,74,75)/t18-,19+,20+,21+,22-,27+,28+,31-,32+/m0/s1
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Synonyms
ValueSource
3-({2-[(4-amino-8-{[(2,3-dihydroxy-4-sulfophenyl)(hydroxy)methylidene]amino}-1,3-dihydroxyoctylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-3-{[9-(3-carbamimidamidopropyl)-6-[carboxy(hydroxy)methyl]-2,5,8,11-tetrahydroxy-1,4,7,10-tetraazacyclohexadeca-1,4,7,10-tetraen-12-yl]-C-hydroxycarbonimidoyl}-2-hydroxypropanoateGenerator
3-({2-[(4-amino-8-{[(2,3-dihydroxy-4-sulphophenyl)(hydroxy)methylidene]amino}-1,3-dihydroxyoctylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-3-{[9-(3-carbamimidamidopropyl)-6-[carboxy(hydroxy)methyl]-2,5,8,11-tetrahydroxy-1,4,7,10-tetraazacyclohexadeca-1,4,7,10-tetraen-12-yl]-C-hydroxycarbonimidoyl}-2-hydroxypropanoateGenerator
3-({2-[(4-amino-8-{[(2,3-dihydroxy-4-sulphophenyl)(hydroxy)methylidene]amino}-1,3-dihydroxyoctylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-3-{[9-(3-carbamimidamidopropyl)-6-[carboxy(hydroxy)methyl]-2,5,8,11-tetrahydroxy-1,4,7,10-tetraazacyclohexadeca-1,4,7,10-tetraen-12-yl]-C-hydroxycarbonimidoyl}-2-hydroxypropanoic acidGenerator
N2-(4-Amino-8-((2,3-dihydroxy-4-sulfobenzoyl)amino)-3-hydroxyoctanoyl)asparaginyl-N-(6-(carboxy(hydroxy)methyl)-9-(3-((diaminomethylene)amino)propyl)-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadeca N-12-yl)-3-hydroxy-alpha-asparagineMeSH
Chemical FormulaC41H63N13O21S
Average Mass1106.0900 Da
Monoisotopic Mass1105.39822 Da
IUPAC Name(2R,3R)-3-[(2R)-2-[(3S,4S)-4-amino-8-[(2,3-dihydroxy-4-sulfophenyl)formamido]-3-hydroxyoctanamido]-3-carbamoylpropanamido]-3-{[(6R,9R,12R)-6-[(S)-carboxy(hydroxy)methyl]-9-{3-[(diaminomethylidene)amino]propyl}-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-2-hydroxypropanoic acid
Traditional Name(2R,3R)-3-[(2R)-2-[(3S,4S)-4-amino-8-[(2,3-dihydroxy-4-sulfophenyl)formamido]-3-hydroxyoctanamido]-3-carbamoylpropanamido]-3-{[(6R,9R,12R)-6-[(S)-carboxy(hydroxy)methyl]-9-{3-[(diaminomethylidene)amino]propyl}-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-2-hydroxypropanoic acid
CAS Registry NumberNot Available
SMILES
NC(CCCCNC(=O)C1=C(O)C(O)=C(C=C1)S(O)(=O)=O)C(O)CC(=O)NC(CC(N)=O)C(=O)NC(C(O)C(O)=O)C(=O)NC1CCCCNC(=O)CNC(=O)C(NC(=O)C(CCCN=C(N)N)NC1=O)C(O)C(O)=O
InChI Identifier
InChI=1S/C41H63N13O21S/c42-18(6-1-3-12-47-33(63)17-9-10-23(76(73,74)75)30(60)29(17)59)22(55)15-25(57)50-21(14-24(43)56)36(66)54-28(32(62)40(71)72)38(68)52-19-7-2-4-11-46-26(58)16-49-37(67)27(31(61)39(69)70)53-35(65)20(51-34(19)64)8-5-13-48-41(44)45/h9-10,18-22,27-28,31-32,55,59-62H,1-8,11-16,42H2,(H2,43,56)(H,46,58)(H,47,63)(H,49,67)(H,50,57)(H,51,64)(H,52,68)(H,53,65)(H,54,66)(H,69,70)(H,71,72)(H4,44,45,48)(H,73,74,75)
InChI KeyFMENUGFMERBZKJ-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
PseudoalteromonasNPAtlas
Species Where Detected
Species NameSourceReference
Pseudoalteromonas sp. KP20-4KNApSAcK 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
logP-1.1ALOGPS
logP-13ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)11.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count20ChemAxon
Polar Surface Area596.43 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity252.24 m³·mol⁻¹ChemAxon
Polarizability106.86 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA017571  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9962754  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11788080  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References