Np mrd loader

Showing NP-Card for Sulfomycin III (NP0023354)

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Record Information
Version1.0
Created at2021-01-06 08:26:44 UTC
Updated at2021-07-15 17:41:31 UTC
NP-MRD IDNP0023354
Secondary Accession NumbersNone
Natural Product Identification
Common NameSulfomycin III
Provided ByNPAtlasNPAtlas Logo
DescriptionSulfomycin III is also known as sulphomycin III. Sulfomycin III is found in Streptomyces viridochromogenes and Streptomyces viridochromogenes var. sulfomycini nov. var. MCRL-1368. It was first documented in 1996 (PMID: 8968404). Based on a literature review very few articles have been published on Sulfomycin III.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023354 (Sulfomycin III)


  Mrv1652307042108173D          

137143  0  0  0  0            999 V2000
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 75132  1  0  0  0  0
 76133  1  0  0  0  0
 77134  1  0  0  0  0
 81135  1  0  0  0  0
 86136  1  0  0  0  0
 86137  1  0  0  0  0
M  END
Download

3D MOL for NP0023354 (Sulfomycin III)

     RDKit          3D

137143  0  0  0  0  0  0  0  0999 V2000
   13.1271    3.5770    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2248    2.2672    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0911    2.1371   -1.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0671    1.1090   -2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0403    0.1959   -2.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4449   -0.0680   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4614   -1.1496   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3730    0.7798   -0.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1386    0.2253    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9156   -0.9862   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606    1.0898    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2494    2.3684    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696    0.5228    0.7810 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775    1.1699    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739    2.3755    1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841    0.2770    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649   -1.0055    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903   -1.8480    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -1.4568    1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -0.2144    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917    0.6298    0.8621 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    0.6097    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    1.6839    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    2.3089    0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    1.6962   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    0.6484   -0.9612 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    2.1034   -2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    3.2951   -2.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0712    3.8363   -2.2901 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1806    5.2874    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9726    3.8139    1.9386 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5845    0.4098   -0.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.2564   -2.5282   -1.9888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3203   -3.8549   -2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4843   -4.2347   -1.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3679   -6.5115   -4.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8550   -4.2549   -2.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207   -3.8610   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -2.7588   -1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6771    1.3485    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0064    0.0041    1.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
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 86137  1  0
M  END
Download

3D SDF for NP0023354 (Sulfomycin III)


  Mrv1652307042108173D          

137143  0  0  0  0            999 V2000
   13.1271    3.5770    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2248    2.2672    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0911    2.1371   -1.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0671    1.1090   -2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0403    0.1959   -2.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4449   -0.0680   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4614   -1.1496   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3730    0.7798   -0.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1386    0.2253    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9156   -0.9862   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606    1.0898    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2494    2.3684    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696    0.5228    0.7810 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775    1.1699    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739    2.3755    1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841    0.2770    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649   -1.0055    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903   -1.8480    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0023354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(\[H])=C1/N([H])C(=O)[C@@]([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(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(OC([H])([H])[H])N([H])C(=O)C2=C(OC1=N2)C([H])([H])[H])=C(/[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])C(=C([H])[H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C53H50N16O16S2/c1-11-28-49-67-35(25(8)84-49)46(80)58-22(5)41(75)59-23(6)48-63-31(16-83-48)37-27(12-13-29(60-37)42(76)57-21(4)40(74)56-20(3)39(73)55-19(2)38(54)72)52-64-33(17-86-52)44(78)66-34(24(7)71)45(79)62-30(14-15-70)50-68-36(26(9)85-50)47(81)69-51(82-10)53-65-32(18-87-53)43(77)61-28/h11-14,16-18,24,34,51,70-71H,2-6,15H2,1,7-10H3,(H2,54,72)(H,55,73)(H,56,74)(H,57,76)(H,58,80)(H,59,75)(H,61,77)(H,62,79)(H,66,78)(H,69,81)/b28-11-,30-14-/t24-,34+,51-/m1/s1

> <INCHI_KEY>
KTTCPCJHFLBGGO-VCRNNKNOSA-N

> <FORMULA>
C53H50N16O16S2

> <MOLECULAR_WEIGHT>
1231.2

> <EXACT_MASS>
1230.303211942

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
121.95677809807133

> <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-(2-{[(14S,17Z,24R,31Z)-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxyethylidene)-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamide

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
-3.032889610999998

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.334392713704917

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.154757622448667

> <JCHEM_POLAR_SURFACE_AREA>
471.4399999999999

> <JCHEM_REFRACTIVITY>
316.994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14S,17Z,24R,31Z)-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxyethylidene)-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0023354 (Sulfomycin III)

     RDKit          3D

137143  0  0  0  0  0  0  0  0999 V2000
   13.1271    3.5770    0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2248    2.2672    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0911    2.1371   -1.3199 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0671    1.1090   -2.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0403    0.1959   -2.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4449   -0.0680   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4614   -1.1496   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3730    0.7798   -0.3960 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1386    0.2253    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9156   -0.9862   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0606    1.0898    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2494    2.3684    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696    0.5228    0.7810 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5775    1.1699    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739    2.3755    1.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3841    0.2770    1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5649   -1.0055    1.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903   -1.8480    1.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -1.4568    1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -0.2144    0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917    0.6298    0.8621 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    0.6097    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    1.6839    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    2.3089    0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    1.6962   -1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    0.6484   -0.9612 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    2.1034   -2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    3.2951   -2.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    1.5194   -3.1768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805    1.4614   -3.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    0.3253   -3.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    2.6137   -2.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4849    2.5658   -3.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0712    3.8363   -2.2901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    4.2115   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    4.3838   -0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    4.4639    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087    4.3532    0.1069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581    4.7714    1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    5.1500    2.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333    4.9824    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1806    5.2874    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0707    4.8434    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5582    6.1401    1.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9687    6.3823    2.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9726    3.8139    1.9386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8587    2.6718    2.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7289    2.3842    3.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297    1.6856    2.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2054    0.9453    3.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848    0.0310    2.9325 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.6272    1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1792    1.4781    1.5034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845    0.4098   -0.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6892   -0.5987    0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -0.0795    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6168    0.3137   -0.9747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5907   -0.6670   -1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8300   -0.2973   -1.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3811   -2.0799   -1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564   -2.5282   -1.9888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3203   -3.8549   -2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4843   -4.2347   -1.6755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1791   -3.2082   -1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5263   -3.1856   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -4.6270   -2.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259   -5.6764   -3.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -6.5115   -4.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595   -7.8165   -3.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -4.2549   -2.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207   -3.8610   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255   -2.7588   -1.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -4.4664    0.1250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5831   -5.2936    0.5064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1845   -6.0271    1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768   -4.5069    0.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037   -3.5287    1.2255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -3.6360    2.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280   -3.7366    3.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887   -3.6519    2.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -4.8264    2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -4.2638    1.8708 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2372   -2.5791    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -2.5877    1.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6771    1.3485    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0064    0.0041    1.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8344    1.8650    2.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2237    3.6948    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9575    4.3780   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9812    3.1233   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9235   -1.5941   -0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5067   -2.2599   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4522    1.7699   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4489    3.0021    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1890    2.8296    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7415   -0.5403    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -1.3232    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.8295    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    1.9122    1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    3.8332   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2522    3.6703   -3.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    1.0102   -4.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174    3.3231   -3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572    1.6535   -4.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    4.7075   -3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692    6.3465    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    4.5704    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    5.1509    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9111    6.9680    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1396    6.1257    3.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1919    7.4480    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6954    5.7871    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9531    3.9000    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    0.9500    4.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861    1.3787   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    0.4653   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7070    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   -0.8281    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7194    1.1591   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6395   -2.3100    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7434   -4.0696   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2833   -3.0335   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4754   -5.9370   -3.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -6.1579   -3.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645   -6.4505   -5.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4904   -0.7416    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8253   -0.3380    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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 86137  1  0
M  END
Download

PDB for NP0023354 (Sulfomycin III)

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      13.127   3.577   0.542  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.225   2.267   0.095  0.00  0.00           C+0
HETATM    3  N   UNK     0      13.091   2.137  -1.320  0.00  0.00           N+0
HETATM    4  C   UNK     0      13.067   1.109  -2.202  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.040   0.196  -2.936  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.445  -0.068  -0.996  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.461  -1.150  -1.186  0.00  0.00           C+0
HETATM    8  N   UNK     0      11.373   0.780  -0.396  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.139   0.225   0.038  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.916  -0.986  -0.024  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.061   1.090   0.576  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.249   2.368   0.699  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.770   0.523   0.781  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.577   1.170   1.102  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.374   2.376   1.281  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.384   0.277   1.240  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.565  -1.006   1.682  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.490  -1.848   1.705  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.172  -1.457   1.284  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.033  -0.214   0.861  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.192   0.630   0.862  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.923   0.610   0.317  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.244   1.684   0.907  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.510   2.309   0.036  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.671   1.696  -1.110  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.521   0.648  -0.961  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.050   2.103  -2.403  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.582   3.295  -2.904  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.945   1.519  -3.177  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.381   1.461  -3.068  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.900   0.325  -3.061  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.306   2.614  -2.975  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.485   2.566  -3.661  0.00  0.00           C+0
HETATM   34  N   UNK     0      -3.071   3.836  -2.290  0.00  0.00           N+0
HETATM   35  C   UNK     0      -2.857   4.212  -0.966  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.598   4.384  -0.647  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.790   4.464   0.154  0.00  0.00           C+0
HETATM   38  N   UNK     0      -5.109   4.353   0.107  0.00  0.00           N+0
HETATM   39  C   UNK     0      -5.658   4.771   1.253  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.648   5.150   2.050  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.533   4.982   1.436  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.181   5.287   1.990  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.071   4.843   1.628  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.558   6.140   1.740  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.969   6.382   2.101  0.00  0.00           C+0
HETATM   46  N   UNK     0      -7.973   3.814   1.939  0.00  0.00           N+0
HETATM   47  C   UNK     0      -7.859   2.672   2.770  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.729   2.384   3.684  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.730   1.686   2.676  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.205   0.945   3.727  0.00  0.00           C+0
HETATM   51  S   UNK     0      -4.985   0.031   2.933  0.00  0.00           S+0
HETATM   52  C   UNK     0      -5.211   0.627   1.367  0.00  0.00           C+0
HETATM   53  N   UNK     0      -6.179   1.478   1.503  0.00  0.00           N+0
HETATM   54  C   UNK     0      -4.585   0.410  -0.038  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.689  -0.599   0.099  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.388  -0.080   0.297  0.00  0.00           C+0
HETATM   57  N   UNK     0      -5.617   0.314  -0.975  0.00  0.00           N+0
HETATM   58  C   UNK     0      -6.591  -0.667  -1.191  0.00  0.00           C+0
HETATM   59  O   UNK     0      -7.830  -0.297  -1.172  0.00  0.00           O+0
HETATM   60  C   UNK     0      -6.381  -2.080  -1.448  0.00  0.00           C+0
HETATM   61  N   UNK     0      -5.256  -2.528  -1.989  0.00  0.00           N+0
HETATM   62  C   UNK     0      -5.320  -3.855  -2.127  0.00  0.00           C+0
HETATM   63  O   UNK     0      -6.484  -4.235  -1.676  0.00  0.00           O+0
HETATM   64  C   UNK     0      -7.179  -3.208  -1.248  0.00  0.00           C+0
HETATM   65  C   UNK     0      -8.526  -3.186  -0.661  0.00  0.00           C+0
HETATM   66  C   UNK     0      -4.191  -4.627  -2.702  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.426  -5.676  -3.483  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.368  -6.511  -4.101  0.00  0.00           C+0
HETATM   69  O   UNK     0      -3.559  -7.816  -3.619  0.00  0.00           O+0
HETATM   70  N   UNK     0      -2.855  -4.255  -2.418  0.00  0.00           N+0
HETATM   71  C   UNK     0      -2.321  -3.861  -1.185  0.00  0.00           C+0
HETATM   72  O   UNK     0      -1.626  -2.759  -1.229  0.00  0.00           O+0
HETATM   73  C   UNK     0      -2.405  -4.466   0.125  0.00  0.00           C+0
HETATM   74  C   UNK     0      -3.583  -5.294   0.506  0.00  0.00           C+0
HETATM   75  C   UNK     0      -3.184  -6.027   1.802  0.00  0.00           C+0
HETATM   76  O   UNK     0      -4.677  -4.507   0.792  0.00  0.00           O+0
HETATM   77  N   UNK     0      -2.204  -3.529   1.226  0.00  0.00           N+0
HETATM   78  C   UNK     0      -1.175  -3.636   2.203  0.00  0.00           C+0
HETATM   79  O   UNK     0      -1.528  -3.737   3.468  0.00  0.00           O+0
HETATM   80  C   UNK     0       0.289  -3.652   2.003  0.00  0.00           C+0
HETATM   81  C   UNK     0       1.044  -4.826   2.186  0.00  0.00           C+0
HETATM   82  S   UNK     0       2.599  -4.264   1.871  0.00  0.00           S+0
HETATM   83  C   UNK     0       2.237  -2.579   1.533  0.00  0.00           C+0
HETATM   84  N   UNK     0       0.949  -2.588   1.681  0.00  0.00           N+0
HETATM   85  C   UNK     0      13.677   1.349   1.090  0.00  0.00           C+0
HETATM   86  N   UNK     0      14.006   0.004   1.052  0.00  0.00           N+0
HETATM   87  O   UNK     0      13.834   1.865   2.312  0.00  0.00           O+0
HETATM   88  H   UNK     0      13.224   3.695   1.611  0.00  0.00           H+0
HETATM   89  H   UNK     0      12.957   4.378  -0.150  0.00  0.00           H+0
HETATM   90  H   UNK     0      12.981   3.123  -1.837  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.924  -1.594  -0.030  0.00  0.00           H+0
HETATM   92  H   UNK     0      12.507  -2.260  -1.450  0.00  0.00           H+0
HETATM   93  H   UNK     0      11.452   1.770  -0.383  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.449   3.002   1.097  0.00  0.00           H+0
HETATM   95  H   UNK     0      10.189   2.830   0.412  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.742  -0.540   0.663  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.556  -1.323   2.020  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.711  -2.829   2.072  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.366   1.912   1.973  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.345   3.833  -2.364  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.252   3.670  -3.835  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.522   1.010  -4.076  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.217   3.323  -3.669  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.657   1.654  -4.233  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.025   4.707  -3.004  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.969   6.346   1.784  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.429   4.570   1.610  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.280   5.151   3.109  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.911   6.968   1.593  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.140   6.126   3.168  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.192   7.448   1.948  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.695   5.787   1.489  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.953   3.900   1.477  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.496   0.950   4.786  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.986   1.379  -0.151  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.008   0.465  -0.554  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.532   0.707   1.119  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.705  -0.828   0.696  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.719   1.159  -1.672  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.640  -2.310   0.051  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.743  -4.070  -0.001  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.283  -3.034  -1.441  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.475  -5.937  -3.680  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.359  -6.158  -3.833  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.465  -6.450  -5.192  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.734  -7.724  -2.642  0.00  0.00           H+0
HETATM  127  H   UNK     0      -2.222  -4.306  -3.302  0.00  0.00           H+0
HETATM  128  H   UNK     0      -1.525  -5.252   0.211  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.804  -6.102  -0.225  0.00  0.00           H+0
HETATM  130  H   UNK     0      -2.051  -6.095   1.873  0.00  0.00           H+0
HETATM  131  H   UNK     0      -3.532  -7.075   1.773  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.559  -5.547   2.700  0.00  0.00           H+0
HETATM  133  H   UNK     0      -4.972  -4.636   1.730  0.00  0.00           H+0
HETATM  134  H   UNK     0      -2.894  -2.760   1.316  0.00  0.00           H+0
HETATM  135  H   UNK     0       0.713  -5.823   2.483  0.00  0.00           H+0
HETATM  136  H   UNK     0      13.490  -0.742   1.575  0.00  0.00           H+0
HETATM  137  H   UNK     0      14.825  -0.338   0.474  0.00  0.00           H+0
CONECT    1    2   88   89                                                  
CONECT    2    1    3   85                                                  
CONECT    3    2    4   90                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6   91   92                                                  
CONECT    8    6    9   93                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11   94   95                                                  
CONECT   13   11   14   96                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18   97                                                  
CONECT   18   17   19   98                                                  
CONECT   19   18   20   83                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   16                                                       
CONECT   22   20   23   26                                                  
CONECT   23   22   24   99                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27  100  101                                                  
CONECT   29   27   30  102                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32  103  104                                                  
CONECT   34   32   35  105                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   37                                                  
CONECT   42   41  106  107  108                                             
CONECT   43   39   44   46                                                  
CONECT   44   43   45  109                                                  
CONECT   45   44  110  111  112                                             
CONECT   46   43   47  113                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53                                                  
CONECT   50   49   51  114                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52   49                                                       
CONECT   54   52   55   57  115                                             
CONECT   55   54   56                                                       
CONECT   56   55  116  117  118                                             
CONECT   57   54   58  119                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   64                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   66                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   60                                                  
CONECT   65   64  120  121  122                                             
CONECT   66   62   67   70                                                  
CONECT   67   66   68  123                                                  
CONECT   68   67   69  124  125                                             
CONECT   69   68  126                                                       
CONECT   70   66   71  127                                                  
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   77  128                                             
CONECT   74   73   75   76  129                                             
CONECT   75   74  130  131  132                                             
CONECT   76   74  133                                                       
CONECT   77   73   78  134                                                  
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   84                                                  
CONECT   81   80   82  135                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84   19                                                  
CONECT   84   83   80                                                       
CONECT   85    2   86   87                                                  
CONECT   86   85  136  137                                                  
CONECT   87   85                                                            
CONECT   88    1                                                            
CONECT   89    1                                                            
CONECT   90    3                                                            
CONECT   91    7                                                            
CONECT   92    7                                                            
CONECT   93    8                                                            
CONECT   94   12                                                            
CONECT   95   12                                                            
CONECT   96   13                                                            
CONECT   97   17                                                            
CONECT   98   18                                                            
CONECT   99   23                                                            
CONECT  100   28                                                            
CONECT  101   28                                                            
CONECT  102   29                                                            
CONECT  103   33                                                            
CONECT  104   33                                                            
CONECT  105   34                                                            
CONECT  106   42                                                            
CONECT  107   42                                                            
CONECT  108   42                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   50                                                            
CONECT  115   54                                                            
CONECT  116   56                                                            
CONECT  117   56                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
CONECT  120   65                                                            
CONECT  121   65                                                            
CONECT  122   65                                                            
CONECT  123   67                                                            
CONECT  124   68                                                            
CONECT  125   68                                                            
CONECT  126   69                                                            
CONECT  127   70                                                            
CONECT  128   73                                                            
CONECT  129   74                                                            
CONECT  130   75                                                            
CONECT  131   75                                                            
CONECT  132   75                                                            
CONECT  133   76                                                            
CONECT  134   77                                                            
CONECT  135   81                                                            
CONECT  136   86                                                            
CONECT  137   86                                                            
MASTER        0    0    0    0    0    0    0    0  137    0  286    0
END
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3D PDB for NP0023354 (Sulfomycin III)

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SMILES for NP0023354 (Sulfomycin III)
[H]OC([H])([H])C(\[H])=C1/N([H])C(=O)[C@@]([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(N([H])C(=O)C2=C([H])SC(=N2)[C@@]([H])(OC([H])([H])[H])N([H])C(=O)C2=C(OC1=N2)C([H])([H])[H])=C(/[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])C(=C([H])[H])C(=O)N([H])[H])[C@]([H])(O[H])C([H])([H])[H]
Download
INCHI for NP0023354 (Sulfomycin III)
InChI=1S/C53H50N16O16S2/c1-11-28-49-67-35(25(8)84-49)46(80)58-22(5)41(75)59-23(6)48-63-31(16-83-48)37-27(12-13-29(60-37)42(76)57-21(4)40(74)56-20(3)39(73)55-19(2)38(54)72)52-64-33(17-86-52)44(78)66-34(24(7)71)45(79)62-30(14-15-70)50-68-36(26(9)85-50)47(81)69-51(82-10)53-65-32(18-87-53)43(77)61-28/h11-14,16-18,24,34,51,70-71H,2-6,15H2,1,7-10H3,(H2,54,72)(H,55,73)(H,56,74)(H,57,76)(H,58,80)(H,59,75)(H,61,77)(H,62,79)(H,66,78)(H,69,81)/b28-11-,30-14-/t24-,34+,51-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
Sulphomycin IIIGenerator
2-{[(14S,17Z,24R,31Z)-31-ethylidene-12,15,22,29,36,39-hexahydroxy-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxyethylidene)-24-methoxy-20,34-dimethyl-38,41-dimethylidene-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1,.1,.1,.1,.0,]nonatetraconta-1(44),2(7),3,5,8(49),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaen-4-yl]formamido}-N-(1-{[1-(C-hydroxycarbonimidoyl)eth-1-en-1-yl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl)prop-2-enimidateGenerator
Chemical FormulaC53H50N16O16S2
Average Mass1231.2000 Da
Monoisotopic Mass1230.30321 Da
IUPAC NameN-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14S,17Z,24R,31Z)-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxyethylidene)-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamide
Traditional NameN-(1-carbamoyleth-1-en-1-yl)-2-(2-{[(14S,17Z,24R,31Z)-31-ethylidene-14-[(1R)-1-hydroxyethyl]-17-(2-hydroxyethylidene)-24-methoxy-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^{8,11}.1^{18,21}.1^{25,28}.1^{32,35}.0^{2,7}]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]formamido}prop-2-enamido)prop-2-enamide
CAS Registry NumberNot Available
SMILES
CO[C@H]1NC(=O)C2=C(C)OC(=N2)\C(NC(=O)[C@@H](NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)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(NC(=O)C2=CSC1=N2)=C\C)[C@@H](C)O)=C\CO
InChI Identifier
InChI=1S/C53H50N16O16S2/c1-11-28-49-67-35(25(8)84-49)46(80)58-22(5)41(75)59-23(6)48-63-31(16-83-48)37-27(12-13-29(60-37)42(76)57-21(4)40(74)56-20(3)39(73)55-19(2)38(54)72)52-64-33(17-86-52)44(78)66-34(24(7)71)45(79)62-30(14-15-70)50-68-36(26(9)85-50)47(81)69-51(82-10)53-65-32(18-87-53)43(77)61-28/h11-14,16-18,24,34,51,70-71H,2-6,15H2,1,7-10H3,(H2,54,72)(H,55,73)(H,56,74)(H,57,76)(H,58,80)(H,59,75)(H,61,77)(H,62,79)(H,66,78)(H,69,81)/b28-11-,30-14-/t24-,34+,51-/m1/s1
InChI KeyKTTCPCJHFLBGGO-VCRNNKNOSA-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 viridochromogenesNPAtlas
Streptomyces viridochromogenes var. sulfomycini nov. var. MCRL-1368Bacteria
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
logP3.2ALOGPS
logP-3ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)10.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area471.44 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity316.99 m³·mol⁻¹ChemAxon
Polarizability121.96 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA018147  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00018761  
Chemspider ID78438445  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139588144  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kohno J, Kameda N, Nishio M, Kinumaki A, Komatsubara S: The structures of sulfomycins II and III. J Antibiot (Tokyo). 1996 Oct;49(10):1063-5. doi: 10.7164/antibiotics.49.1063. [PubMed:8968404  ]