Np mrd loader

Showing NP-Card for Berninamycin A (NP0022903)

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Record Information
Version2.0
Created at2021-01-06 08:03:34 UTC
Updated at2021-07-15 17:40:18 UTC
NP-MRD IDNP0022903
Secondary Accession NumbersNone
Natural Product Identification
Common NameBerninamycin A
Provided ByNPAtlasNPAtlas Logo
Description Berninamycin A is found in Streptomyces bernensis. It was first documented in 1977 (PMID: 839013). Based on a literature review very few articles have been published on Berninamycin A (PMID: 30619207).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022903 (Berninamycin A)


  Mrv1652307042108123D          

133138  0  0  0  0            999 V2000
   14.1025    3.0203   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1000    2.2060    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8120    2.4555   -0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6154    1.7794    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6451    0.8050    0.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3051    2.1211   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499    3.1636   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228    1.4711   -0.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8356    0.3994    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567   -0.2613    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209   -0.0549    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123   -1.1273    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -1.4433    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.6996    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    0.3377    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    0.6317    0.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    1.2771   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    2.6764   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    3.1005   -1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    2.0565   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9288    2.0935   -3.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5836   -4.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173    1.6891   -2.9592 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7008    4.1151    0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0022903 (Berninamycin A)

     RDKit          3D

133138  0  0  0  0  0  0  0  0999 V2000
   14.1025    3.0203   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1000    2.2060    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8120    2.4555   -0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6154    1.7794    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6451    0.8050    0.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3051    2.1211   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499    3.1636   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228    1.4711   -0.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8356    0.3994    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567   -0.2613    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209   -0.0549    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123   -1.1273    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -1.4433    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.6996    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    0.3377    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    0.6317    0.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    1.2771   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    2.6764   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    3.1005   -1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    2.0565   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    0.9356   -1.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    2.0935   -3.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5836   -4.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173    1.6891   -2.9592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    2.2496   -2.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.4451   -2.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    3.5983   -1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    4.3200   -2.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    4.2838   -0.8465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    3.8804    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    4.1151    0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    3.2167    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    3.4681    1.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    2.7690    2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    2.0851    3.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    2.3231    2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    1.7975    2.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390    2.8909    2.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896    2.5760    3.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5705    3.3206    1.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1190    1.4927   -0.9064 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.5468   -0.3005    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144   -0.4538    2.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7178   -1.1705    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4724   -1.3125    2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4563   -2.8090   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7191   -2.7885   -2.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5039   -3.8367   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -3.6374    0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -4.8245    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -5.7403   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -5.2237   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877   -5.9553   -1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -5.0257    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -5.7545    2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875   -6.0365    3.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7059   -4.2253   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -4.9127   -1.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -3.1197   -1.4818 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.2713    3.4401   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0922    3.7167   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7669    2.6550   -5.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    2.9385   -4.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0022903 (Berninamycin A)


  Mrv1652307042108123D          

133138  0  0  0  0            999 V2000
   14.1025    3.0203   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1000    2.2060    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8120    2.4555   -0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6154    1.7794    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6451    0.8050    0.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3051    2.1211   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499    3.1636   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228    1.4711   -0.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8356    0.3994    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567   -0.2613    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209   -0.0549    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123   -1.1273    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -1.4433    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.6996    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    0.3377    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    0.6317    0.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    1.2771   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    2.6764   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    3.1005   -1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    2.0565   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    0.9356   -1.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    2.0935   -3.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5836   -4.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173    1.6891   -2.9592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    2.2496   -2.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.4451   -2.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    3.5983   -1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    4.3200   -2.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    4.2838   -0.8465 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])OC(=N2)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C(OC(=N2)C(=C([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C(OC(=N2)\C(N([H])C1=O)=C(/[H])C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C51H51N15O15S/c1-13-28-49-65-34(26(10)81-49)45(76)56-21(5)40(71)66-36(51(11,12)78)46(77)58-23(7)48-64-33(25(9)80-48)44(75)55-20(4)39(70)57-22(6)47-61-30(16-79-47)35-27(50-62-31(17-82-50)42(73)63-32(24(8)67)43(74)60-28)14-15-29(59-35)41(72)54-19(3)38(69)53-18(2)37(52)68/h13-17,24,32,36,67,78H,2-7H2,1,8-12H3,(H2,52,68)(H,53,69)(H,54,72)(H,55,75)(H,56,76)(H,57,70)(H,58,77)(H,60,74)(H,63,73)(H,66,71)/b28-13-/t24-,32+,36-/m1/s1

> <INCHI_KEY>
CAFFHXXVDGAVPH-DKFXDEMXSA-N

> <FORMULA>
C51H51N15O15S

> <MOLECULAR_WEIGHT>
1146.12

> <EXACT_MASS>
1145.340977176

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
113.21947813008543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-carbamoyleth-1-en-1-yl)-2-{[(14S,17Z,27S)-17-ethylidene-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecaazahexacyclo[39.2.1.1^{8,11}.1^{18,21}.1^{31,34}.0^{2,7}]heptatetraconta-1(43),2,4,6,8(47),10,18(46),20,31(45),33,41(44)-undecaen-4-yl]formamido}prop-2-enamide

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
-3.296016572000001

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.422384512593368

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.004772423747823

> <JCHEM_POLAR_SURFACE_AREA>
449.3199999999998

> <JCHEM_REFRACTIVITY>
298.7432000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-carbamoyleth-1-en-1-yl)-2-{[(14S,17Z,27S)-17-ethylidene-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecaazahexacyclo[39.2.1.1^{8,11}.1^{18,21}.1^{31,34}.0^{2,7}]heptatetraconta-1(43),2,4,6,8(47),10,18(46),20,31(45),33,41(44)-undecaen-4-yl]formamido}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022903 (Berninamycin A)

     RDKit          3D

133138  0  0  0  0  0  0  0  0999 V2000
   14.1025    3.0203   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1000    2.2060    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8120    2.4555   -0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6154    1.7794    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6451    0.8050    0.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3051    2.1211   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2499    3.1636   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228    1.4711   -0.1518 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8356    0.3994    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567   -0.2613    1.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4209   -0.0549    0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123   -1.1273    1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -1.4433    1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.6996    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    0.3377    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    0.6317    0.2675 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    1.2771   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    2.6764   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    3.1005   -1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248    2.0565   -1.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934    0.9356   -1.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    2.0935   -3.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5836   -4.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173    1.6891   -2.9592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    2.2496   -2.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.4451   -2.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315    3.5983   -1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    4.3200   -2.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821    4.2838   -0.8465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942    3.8804    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    4.1151    0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    3.2167    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    3.4681    1.4526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    2.7690    2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493    2.0851    3.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    2.3231    2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583    1.7975    2.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390    2.8909    2.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896    2.5760    3.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5705    3.3206    1.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034    3.0541    0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    4.1035   -0.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6950    1.7506   -0.3967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1190    1.4927   -0.9064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6124    2.8911   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1117    0.6855   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9844    1.1200    0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636    0.6454    0.2229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5468   -0.3005    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9144   -0.4538    2.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7178   -1.1705    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4724   -1.3125    2.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1248   -1.8503   -0.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4563   -2.8090   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7191   -2.7885   -2.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5039   -3.8367   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -3.6374    0.1284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -4.8245    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -5.7403   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5670   -5.2237   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877   -5.9553   -1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -5.0257    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -5.7545    2.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875   -6.0365    3.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -4.6117    0.6487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -4.2253   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782   -4.9127   -1.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -3.1197   -1.4818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1783   -2.9574   -2.6800 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123   -2.5637   -2.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -4.1705   -3.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -1.8467   -0.8248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -1.4902    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -1.0320    1.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807   -1.5759    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -2.1147    2.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -1.9324    2.9777 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -1.1806    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.1225    0.8078 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5157    1.1902    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9210    1.1296    1.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8058    0.3468    1.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1026    2.8740    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8422    3.8008   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    3.2715   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713    3.4401   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0922    3.7167   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2457    1.9322   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983   -1.7004    2.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564   -2.2923    2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    3.3157    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    2.6550   -5.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    2.9385   -4.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    0.8079   -3.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    5.3239   -1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    3.8089   -2.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    5.2264   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883    2.6054    3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    1.0246    3.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    1.3352    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1448    2.6408    4.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3452    3.9405    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0022903 (Berninamycin A)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      14.102   3.020  -0.287  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.100   2.206   0.180  0.00  0.00           C+0
HETATM    3  N   UNK     0      11.812   2.455  -0.283  0.00  0.00           N+0
HETATM    4  C   UNK     0      10.615   1.779   0.033  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.645   0.805   0.829  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.305   2.121  -0.496  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.250   3.164  -1.355  0.00  0.00           C+0
HETATM    8  N   UNK     0       8.123   1.471  -0.152  0.00  0.00           N+0
HETATM    9  C   UNK     0       7.836   0.399   0.673  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.657  -0.261   1.317  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.421  -0.055   0.853  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.112  -1.127   1.637  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.777  -1.443   1.781  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.746  -0.700   1.151  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.106   0.338   0.393  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.462   0.632   0.268  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.294   1.277  -0.404  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.353   2.676  -0.468  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.531   3.100  -1.381  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.925   2.057  -1.927  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.393   0.936  -1.323  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.929   2.094  -3.003  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.403   2.584  -4.182  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.417   1.689  -2.959  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.527   2.250  -2.262  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.500   1.445  -2.033  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.732   3.598  -1.775  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.808   4.320  -2.189  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.882   4.284  -0.847  0.00  0.00           N+0
HETATM   30  C   UNK     0      -0.494   3.880   0.450  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.701   4.115   0.803  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.323   3.217   1.440  0.00  0.00           C+0
HETATM   33  N   UNK     0      -2.629   3.468   1.453  0.00  0.00           N+0
HETATM   34  C   UNK     0      -3.192   2.769   2.434  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.249   2.085   3.030  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.100   2.323   2.465  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.258   1.798   2.774  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.639   2.891   2.642  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.090   2.576   3.855  0.00  0.00           C+0
HETATM   40  N   UNK     0      -5.571   3.321   1.667  0.00  0.00           N+0
HETATM   41  C   UNK     0      -5.603   3.054   0.284  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.545   4.104  -0.458  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.695   1.751  -0.397  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.119   1.493  -0.906  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.612   2.891  -1.349  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.112   0.686  -2.153  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.984   1.120   0.080  0.00  0.00           O+0
HETATM   48  N   UNK     0      -5.064   0.645   0.223  0.00  0.00           N+0
HETATM   49  C   UNK     0      -5.547  -0.301   1.147  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.914  -0.454   2.263  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.718  -1.171   1.012  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.472  -1.313   2.117  0.00  0.00           C+0
HETATM   53  N   UNK     0      -7.125  -1.850  -0.141  0.00  0.00           N+0
HETATM   54  C   UNK     0      -6.456  -2.809  -0.937  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.719  -2.789  -2.198  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.504  -3.837  -0.545  0.00  0.00           C+0
HETATM   57  N   UNK     0      -4.367  -3.637   0.128  0.00  0.00           N+0
HETATM   58  C   UNK     0      -3.773  -4.824   0.321  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.534  -5.740  -0.229  0.00  0.00           O+0
HETATM   60  C   UNK     0      -5.567  -5.224  -0.758  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.688  -5.955  -1.497  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.496  -5.026   1.032  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.592  -5.755   2.180  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.387  -6.037   3.010  0.00  0.00           C+0
HETATM   65  N   UNK     0      -1.212  -4.612   0.649  0.00  0.00           N+0
HETATM   66  C   UNK     0      -0.706  -4.225  -0.597  0.00  0.00           C+0
HETATM   67  O   UNK     0       0.278  -4.913  -1.091  0.00  0.00           O+0
HETATM   68  C   UNK     0      -1.121  -3.120  -1.482  0.00  0.00           C+0
HETATM   69  C   UNK     0      -0.178  -2.957  -2.680  0.00  0.00           C+0
HETATM   70  C   UNK     0       1.212  -2.564  -2.220  0.00  0.00           C+0
HETATM   71  O   UNK     0      -0.016  -4.170  -3.352  0.00  0.00           O+0
HETATM   72  N   UNK     0      -1.307  -1.847  -0.825  0.00  0.00           N+0
HETATM   73  C   UNK     0      -1.091  -1.490   0.504  0.00  0.00           C+0
HETATM   74  O   UNK     0      -2.130  -1.032   1.119  0.00  0.00           O+0
HETATM   75  C   UNK     0       0.181  -1.576   1.288  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.207  -2.115   2.562  0.00  0.00           C+0
HETATM   77  S   UNK     0       1.854  -1.932   2.978  0.00  0.00           S+0
HETATM   78  C   UNK     0       2.405  -1.181   1.506  0.00  0.00           C+0
HETATM   79  N   UNK     0       1.313  -1.123   0.808  0.00  0.00           N+0
HETATM   80  C   UNK     0      13.516   1.190   1.103  0.00  0.00           C+0
HETATM   81  N   UNK     0      14.921   1.130   1.445  0.00  0.00           N+0
HETATM   82  O   UNK     0      12.806   0.347   1.650  0.00  0.00           O+0
HETATM   83  H   UNK     0      15.103   2.874   0.035  0.00  0.00           H+0
HETATM   84  H   UNK     0      13.842   3.801  -0.979  0.00  0.00           H+0
HETATM   85  H   UNK     0      11.706   3.272  -0.977  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.271   3.440  -1.767  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.092   3.717  -1.645  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.246   1.932  -0.660  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.898  -1.700   2.118  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.556  -2.292   2.404  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.980   3.316   0.142  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.767   2.655  -5.038  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.415   2.938  -4.324  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.605   0.808  -3.590  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.015   5.324  -1.869  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.482   3.809  -2.877  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.484   5.226  -1.152  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.888   2.605   3.219  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.133   1.025   3.558  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.713   1.335   1.898  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.412   2.257   4.612  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.145   2.641   4.100  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.345   3.941   2.097  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.161   1.897  -1.399  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.610   2.724  -1.816  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.950   3.311  -2.107  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.757   3.466  -0.433  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.065   1.279  -3.088  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.062   0.092  -2.204  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.282  -0.053  -2.225  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.895   1.406  -0.176  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.034   0.477  -0.031  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.198  -0.808   3.015  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.373  -1.919   2.149  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.136  -1.568  -0.459  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.080  -6.761  -0.870  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.475  -5.214  -1.732  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.281  -6.369  -2.435  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.529  -6.179   2.518  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.999  -5.035   3.351  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.566  -6.473   2.403  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.640  -6.578   3.917  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.469  -4.607   1.446  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.091  -3.424  -1.918  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.616  -2.236  -3.384  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.525  -2.997  -1.273  0.00  0.00           H+0
HETATM  127  H   UNK     0       1.264  -1.457  -2.155  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.984  -2.856  -2.976  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.202  -4.065  -4.333  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.680  -1.054  -1.455  0.00  0.00           H+0
HETATM  131  H   UNK     0      -0.609  -2.554   3.174  0.00  0.00           H+0
HETATM  132  H   UNK     0      15.182   1.512   2.363  0.00  0.00           H+0
HETATM  133  H   UNK     0      15.643   0.733   0.822  0.00  0.00           H+0
CONECT    1    2   83   84                                                  
CONECT    2    1    3   80                                                  
CONECT    3    2    4   85                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6   86   87                                                  
CONECT    8    6    9   88                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   89                                                  
CONECT   13   12   14   90                                                  
CONECT   14   13   15   78                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18   21                                                  
CONECT   18   17   19   91                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22   92   93                                                  
CONECT   24   22   25   94                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   95   96                                                  
CONECT   29   27   30   97                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   32                                                  
CONECT   37   36   98   99  100                                             
CONECT   38   34   39   40                                                  
CONECT   39   38  101  102                                                  
CONECT   40   38   41  103                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   48  104                                             
CONECT   44   43   45   46   47                                             
CONECT   45   44  105  106  107                                             
CONECT   46   44  108  109  110                                             
CONECT   47   44  111                                                       
CONECT   48   43   49  112                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51  113  114                                                  
CONECT   53   51   54  115                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   60                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   62                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   56                                                  
CONECT   61   60  116  117  118                                             
CONECT   62   58   63   65                                                  
CONECT   63   62   64  119                                                  
CONECT   64   63  120  121  122                                             
CONECT   65   62   66  123                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   72  124                                             
CONECT   69   68   70   71  125                                             
CONECT   70   69  126  127  128                                             
CONECT   71   69  129                                                       
CONECT   72   68   73  130                                                  
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   79                                                  
CONECT   76   75   77  131                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   14                                                  
CONECT   79   78   75                                                       
CONECT   80    2   81   82                                                  
CONECT   81   80  132  133                                                  
CONECT   82   80                                                            
CONECT   83    1                                                            
CONECT   84    1                                                            
CONECT   85    3                                                            
CONECT   86    7                                                            
CONECT   87    7                                                            
CONECT   88    8                                                            
CONECT   89   12                                                            
CONECT   90   13                                                            
CONECT   91   18                                                            
CONECT   92   23                                                            
CONECT   93   23                                                            
CONECT   94   24                                                            
CONECT   95   28                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   37                                                            
CONECT   99   37                                                            
CONECT  100   37                                                            
CONECT  101   39                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   43                                                            
CONECT  105   45                                                            
CONECT  106   45                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   52                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
CONECT  116   61                                                            
CONECT  117   61                                                            
CONECT  118   61                                                            
CONECT  119   63                                                            
CONECT  120   64                                                            
CONECT  121   64                                                            
CONECT  122   64                                                            
CONECT  123   65                                                            
CONECT  124   68                                                            
CONECT  125   69                                                            
CONECT  126   70                                                            
CONECT  127   70                                                            
CONECT  128   70                                                            
CONECT  129   71                                                            
CONECT  130   72                                                            
CONECT  131   76                                                            
CONECT  132   81                                                            
CONECT  133   81                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  276    0
END
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3D PDB for NP0022903 (Berninamycin A)

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SMILES for NP0022903 (Berninamycin A)
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)C2=C([H])SC(=N2)C2=C([H])C([H])=C(N=C2C2=C([H])OC(=N2)C(=C([H])[H])N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C(OC(=N2)C(=C([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=C([H])[H])N([H])C(=O)C2=C(OC(=N2)\C(N([H])C1=O)=C(/[H])C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H]
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INCHI for NP0022903 (Berninamycin A)
InChI=1S/C51H51N15O15S/c1-13-28-49-65-34(26(10)81-49)45(76)56-21(5)40(71)66-36(51(11,12)78)46(77)58-23(7)48-64-33(25(9)80-48)44(75)55-20(4)39(70)57-22(6)47-61-30(16-79-47)35-27(50-62-31(17-82-50)42(73)63-32(24(8)67)43(74)60-28)14-15-29(59-35)41(72)54-19(3)38(69)53-18(2)37(52)68/h13-17,24,32,36,67,78H,2-7H2,1,8-12H3,(H2,52,68)(H,53,69)(H,54,72)(H,55,75)(H,56,76)(H,57,70)(H,58,77)(H,60,74)(H,63,73)(H,66,71)/b28-13-/t24-,32+,36-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-{[(14S,17Z,27S)-17-ethylidene-12,15,22,25,28,35,38-heptahydroxy-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecaazahexacyclo[39.2.1.1,.1,.1,.0,]heptatetraconta-1(43),2(7),3,5,8(47),10,12,15,18(46),20,22,25,28,31(45),33,35,38,41(44)-octadecaen-4-yl]formamido}-N-[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]prop-2-enimidateGenerator
Chemical FormulaC51H51N15O15S
Average Mass1146.1200 Da
Monoisotopic Mass1145.34098 Da
IUPAC NameN-(1-carbamoyleth-1-en-1-yl)-2-{[(14S,17Z,27S)-17-ethylidene-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecaazahexacyclo[39.2.1.1^{8,11}.1^{18,21}.1^{31,34}.0^{2,7}]heptatetraconta-1(43),2,4,6,8(47),10,18(46),20,31(45),33,41(44)-undecaen-4-yl]formamido}prop-2-enamide
Traditional NameN-(1-carbamoyleth-1-en-1-yl)-2-{[(14S,17Z,27S)-17-ethylidene-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecaazahexacyclo[39.2.1.1^{8,11}.1^{18,21}.1^{31,34}.0^{2,7}]heptatetraconta-1(43),2,4,6,8(47),10,18(46),20,31(45),33,41(44)-undecaen-4-yl]formamido}prop-2-enamide
CAS Registry NumberNot Available
SMILES
C\C=C1/NC(=O)[C@@H](NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)C2=COC(=N2)C(=C)NC(=O)C(=C)NC(=O)C2=C(C)OC(=N2)C(=C)NC(=O)[C@@H](NC(=O)C(=C)NC(=O)C2=C(C)OC1=N2)C(C)(C)O)[C@@H](C)O
InChI Identifier
InChI=1S/C51H51N15O15S/c1-13-28-49-65-34(26(10)81-49)45(76)56-21(5)40(71)66-36(51(11,12)78)46(77)58-23(7)48-64-33(25(9)80-48)44(75)55-20(4)39(70)57-22(6)47-61-30(16-79-47)35-27(50-62-31(17-82-50)42(73)63-32(24(8)67)43(74)60-28)14-15-29(59-35)41(72)54-19(3)38(69)53-18(2)37(52)68/h13-17,24,32,36,67,78H,2-7H2,1,8-12H3,(H2,52,68)(H,53,69)(H,54,72)(H,55,75)(H,56,76)(H,57,70)(H,58,77)(H,60,74)(H,63,73)(H,66,71)/b28-13-/t24-,32+,36-/m1/s1
InChI KeyCAFFHXXVDGAVPH-DKFXDEMXSA-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
Streptomyces bernensisNPAtlas
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
logP2.85ALOGPS
logP-3.3ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area449.32 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity298.74 m³·mol⁻¹ChemAxon
Polarizability113.22 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA001733  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID34992209  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91617669  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Liesch JM, Rinehart KL Jr: Berninamycin. 3. Total structure of berninamycin A1,2. J Am Chem Soc. 1977 Mar 2;99(5):1645-6. doi: 10.1021/ja00447a061. [PubMed:839013  ] 
  2. Schneider O, Simic N, Aachmann FL, Ruckert C, Kristiansen KA, Kalinowski J, Jiang Y, Wang L, Jiang CL, Lale R, Zotchev SB: Genome Mining of Streptomyces sp. YIM 130001 Isolated From Lichen Affords New Thiopeptide Antibiotic. Front Microbiol. 2018 Dec 19;9:3139. doi: 10.3389/fmicb.2018.03139. eCollection 2018. [PubMed:30619207  ]