NP-MRD: Showing NP-Card for SB-203207 (NP0003324)

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Record Information

Version

1.0

Created at

2020-12-09 00:33:08 UTC

Updated at

2021-07-15 16:46:07 UTC

NP-MRD ID

NP0003324

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SB-203207

Provided By

NPAtlas

Description

(4AR,6S,7R,7aS)-7-{[2-({[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}sulfonyl)-1-hydroxyethylidene]amino}-6-hydroxy-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridine-7-carboxylic acid belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. SB-203207 is found in Streptomyces and Streptomyces sp. NCIMB 40513. It was first documented in 2000 (PMID: 10866218). Based on a literature review very few articles have been published on (4aR,6S,7R,7aS)-7-{[2-({[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}sulfonyl)-1-hydroxyethylidene]amino}-6-hydroxy-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridine-7-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117463D          

 64 65  0  0  0  0            999 V2000
    7.2025    0.5219    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    0.4556   -0.1113 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4783    0.2994   -0.4840 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6757    1.5007    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242   -0.9168    0.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6177   -2.1387   -0.0742 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.5224   -1.1240   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -0.1282   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
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M  END

     RDKit          3D

 64 65  0  0  0  0  0  0  0  0999 V2000
    7.2025    0.5219    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 64  1  1
M  END


  Mrv1652306242117463D          

 64 65  0  0  0  0            999 V2000
    7.2025    0.5219    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    0.4556   -0.1113 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4783    0.2994   -0.4840 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6757    1.5007    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242   -0.9168    0.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6177   -2.1387   -0.0742 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.5224   -1.1240   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -0.1282   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873   -2.3811   -0.7824 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -2.7960   -1.4657 S   0  0  2  0  0  6  0  0  0  0  0  0
    1.6124   -4.2442   -1.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -1.9958   -2.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -2.6099   -0.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1991   -1.2688   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -0.7550    1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -0.5143   -0.8813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    0.7440   -0.5786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6648    1.8020   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    1.6445   -0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434    3.0805    0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    1.2433   -1.8322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1790    0.4138   -2.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    1.0980   -1.4274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7449    1.5620    0.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0471    1.4188    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9400    2.5605    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    2.4379    1.3257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    3.6530    0.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    0.2701    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -0.8291    1.1940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726   -2.1785    1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -0.7075    0.8347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6538    0.6874    0.5318 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2331   -0.4684    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.1547    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2629    0.9046    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4997   -0.3423   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    1.4256   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523    0.2973   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    2.3401    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    1.8711   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004    1.2180    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -0.7330    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341   -2.8277    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531   -2.0591    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127   -3.1679   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -3.1935    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -3.1210   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -0.9713   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    3.7640   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    2.2876   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182    0.4109   -3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374    0.0194   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015    1.7147   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    2.6176   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2465    2.3636    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051    2.4192    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3495    0.1649    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -2.7203    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -2.6800    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436   -2.0789    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -1.1409    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -1.4229    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.1481    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 17  1  0  0  0  0
 33 24  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  6  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  1  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  9 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 16 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  6  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  6  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 29 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0003324

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(N([H])C(=O)C([H])([H])[S](=O)(=O)N([H])C(=O)[C@@]([H])(N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])C(=C([H])N(C([H])([H])[H])C([H])([H])[C@@]12[H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H31N5O8S/c1-4-9(2)15(20)17(28)23-33(31,32)8-14(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-13(19)25/h6,9-10,12-13,15,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t9-,10-,12+,13-,15-,19+/m0/s1

> <INCHI_KEY>
HDXFGBFIEQUETL-IVWWPFAYSA-N

> <FORMULA>
C19H31N5O8S

> <MOLECULAR_WEIGHT>
489.54

> <EXACT_MASS>
489.189334152

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.16994433486629

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,6S,7R,7aS)-7-(2-{[(2S,3S)-2-amino-3-methylpentanamido]sulfonyl}acetamido)-4-carbamoyl-6-hydroxy-2-methyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridine-7-carboxylic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-4.929163786421589

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.665817659069826

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.813244498428132

> <JCHEM_PKA_STRONGEST_BASIC>
6.9509538297229

> <JCHEM_POLAR_SURFACE_AREA>
222.21999999999997

> <JCHEM_REFRACTIVITY>
114.91679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,6S,7R,7aS)-7-{2-[(2S,3S)-2-amino-3-methylpentanamidosulfonyl]acetamido}-4-carbamoyl-6-hydroxy-2-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyridine-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 65  0  0  0  0  0  0  0  0999 V2000
    7.2025    0.5219    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    0.4556   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4783    0.2994   -0.4840 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6757    1.5007    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242   -0.9168    0.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6177   -2.1387   -0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -1.1240   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -0.1282   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873   -2.3811   -0.7824 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -2.7960   -1.4657 S   0  0  2  0  0  6  0  0  0  0  0  0
    1.6124   -4.2442   -1.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -1.9958   -2.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -2.6099   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -1.2688   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -0.7550    1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -0.5143   -0.8813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    0.7440   -0.5786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6648    1.8020   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    1.6445   -0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434    3.0805    0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    1.2433   -1.8322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1790    0.4138   -2.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    1.0980   -1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    1.5620    0.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0471    1.4188    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9400    2.5605    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    2.4379    1.3257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    3.6530    0.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    0.2701    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -0.8291    1.1940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726   -2.1785    1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -0.7075    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538    0.6874    0.5318 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2331   -0.4684    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.1547    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2629    0.9046    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4997   -0.3423   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    1.4256   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523    0.2973   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    2.3401    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    1.8711   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004    1.2180    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -0.7330    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341   -2.8277    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531   -2.0591    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127   -3.1679   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -3.1935    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -3.1210   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -0.9713   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    3.7640   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    2.2876   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182    0.4109   -3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374    0.0194   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015    1.7147   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    2.6176   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2465    2.3636    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051    2.4192    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3495    0.1649    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -2.7203    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -2.6800    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436   -2.0789    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -1.1409    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -1.4229    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.1481    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
 10  9  1  1
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 25 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 17  1  0
 33 24  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  6
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  1
  6 44  1  0
  6 45  1  0
  9 46  1  0
 13 47  1  0
 13 48  1  0
 16 49  1  0
 20 50  1  0
 21 51  1  6
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  6
 27 56  1  0
 27 57  1  0
 29 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  1
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       7.202   0.522   1.352  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.929   0.456  -0.111  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.478   0.299  -0.484  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.676   1.501   0.055  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924  -0.917   0.227  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.618  -2.139  -0.074  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.522  -1.124  -0.357  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.787  -0.128  -0.440  0.00  0.00           O+0
HETATM    9  N   UNK     0       3.087  -2.381  -0.782  0.00  0.00           N+0
HETATM   10  S   UNK     0       1.620  -2.796  -1.466  0.00  0.00           S+0
HETATM   11  O   UNK     0       1.612  -4.244  -1.965  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.463  -1.996  -2.779  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.226  -2.610  -0.469  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.199  -1.269  -0.037  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.141  -0.755   1.028  0.00  0.00           O+0
HETATM   16  N   UNK     0      -1.063  -0.514  -0.881  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.608   0.744  -0.579  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.665   1.802  -0.234  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.549   1.645  -0.217  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.143   3.080   0.101  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.400   1.243  -1.832  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.179   0.414  -2.910  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.848   1.098  -1.427  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.745   1.562   0.022  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.047   1.419   0.689  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.940   2.561   0.703  0.00  0.00           C+0
HETATM   27  N   UNK     0      -7.206   2.438   1.326  0.00  0.00           N+0
HETATM   28  O   UNK     0      -5.630   3.653   0.184  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.370   0.270   1.239  0.00  0.00           C+0
HETATM   30  N   UNK     0      -4.476  -0.829   1.194  0.00  0.00           N+0
HETATM   31  C   UNK     0      -4.973  -2.179   1.531  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.079  -0.708   0.835  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.654   0.687   0.532  0.00  0.00           C+0
HETATM   34  H   UNK     0       7.233  -0.468   1.845  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.497   1.155   1.903  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.263   0.905   1.454  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.500  -0.342  -0.630  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.301   1.426  -0.568  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.352   0.297  -1.566  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.371   2.340   0.277  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.950   1.871  -0.701  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.100   1.218   0.957  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.830  -0.733   1.295  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.334  -2.828   0.669  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.653  -2.059   0.036  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.813  -3.168  -0.641  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.333  -3.193   0.518  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.641  -3.121  -1.034  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.295  -0.971  -1.814  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.385   3.764  -0.600  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.142   2.288  -2.017  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.018   0.411  -3.455  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.137   0.019  -1.473  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.502   1.715  -2.042  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.404   2.618  -0.014  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.247   2.364   2.368  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.105   2.419   0.758  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.349   0.165   1.739  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.204  -2.720   2.104  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.108  -2.680   0.546  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.944  -2.079   2.047  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.504  -1.141   1.713  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.888  -1.423   0.006  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.266   1.148   1.462  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   37   38                                             
CONECT    3    2    4    5   39                                             
CONECT    4    3   40   41   42                                             
CONECT    5    3    6    7   43                                             
CONECT    6    5   44   45                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   46                                                  
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   47   48                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   49                                                  
CONECT   17   16   18   21   33                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   50                                                       
CONECT   21   17   22   23   51                                             
CONECT   22   21   52                                                       
CONECT   23   21   24   53   54                                             
CONECT   24   23   25   33   55                                             
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   56   57                                                  
CONECT   28   26                                                            
CONECT   29   25   30   58                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   59   60   61                                             
CONECT   32   30   33   62   63                                             
CONECT   33   32   17   24   64                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    9                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   16                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
CONECT   58   29                                                            
CONECT   59   31                                                            
CONECT   60   31                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   32                                                            
CONECT   64   33                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  130    0
END

RDKit          3D

64 65  0  0  0  0  0  0  0  0999 V2000
    7.2025    0.5219    1.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    0.4556   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4783    0.2994   -0.4840 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6757    1.5007    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242   -0.9168    0.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6177   -2.1387   -0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -1.1240   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -0.1282   -0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0873   -2.3811   -0.7824 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -2.7960   -1.4657 S   0  0  2  0  0  6  0  0  0  0  0  0
    1.6124   -4.2442   -1.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -1.9958   -2.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -2.6099   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -1.2688   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -0.7550    1.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -0.5143   -0.8813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    0.7440   -0.5786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6648    1.8020   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    1.6445   -0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434    3.0805    0.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    1.2433   -1.8322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1790    0.4138   -2.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    1.0980   -1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449    1.5620    0.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0471    1.4188    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9400    2.5605    0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2059    2.4379    1.3257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6304    3.6530    0.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    0.2701    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -0.8291    1.1940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726   -2.1785    1.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787   -0.7075    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538    0.6874    0.5318 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2331   -0.4684    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975    1.1547    1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2629    0.9046    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4997   -0.3423   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    1.4256   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3523    0.2973   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    2.3401    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    1.8711   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004    1.2180    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -0.7330    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341   -2.8277    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531   -2.0591    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8127   -3.1679   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3332   -3.1935    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -3.1210   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953   -0.9713   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    3.7640   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    2.2876   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182    0.4109   -3.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374    0.0194   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5015    1.7147   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038    2.6176   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2465    2.3636    2.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1051    2.4192    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3495    0.1649    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -2.7203    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -2.6800    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436   -2.0789    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -1.1409    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -1.4229    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660    1.1481    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
 10  9  1  1
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 25 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 17  1  0
 33 24  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  6
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  1
  6 44  1  0
  6 45  1  0
  9 46  1  0
 13 47  1  0
 13 48  1  0
 16 49  1  0
 20 50  1  0
 21 51  1  6
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  6
 27 56  1  0
 27 57  1  0
 29 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4AR,6S,7R,7as)-7-{[2-({[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}sulfonyl)-1-hydroxyethylidene]amino}-6-hydroxy-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,2H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyridine-7-carboxylate	Generator
(4AR,6S,7R,7as)-7-{[2-({[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}sulphonyl)-1-hydroxyethylidene]amino}-6-hydroxy-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,2H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyridine-7-carboxylate	Generator
(4AR,6S,7R,7as)-7-{[2-({[(2S,3S)-2-amino-1-hydroxy-3-methylpentylidene]amino}sulphonyl)-1-hydroxyethylidene]amino}-6-hydroxy-4-(C-hydroxycarbonimidoyl)-2-methyl-1H,2H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyridine-7-carboxylic acid	Generator

Chemical Formula

C₁₉H₃₁N₅O₈S

Average Mass

489.5400 Da

Monoisotopic Mass

489.18933 Da

IUPAC Name

(4aR,6S,7R,7aS)-7-(2-{[(2S,3S)-2-amino-3-methylpentanamido]sulfonyl}acetamido)-4-carbamoyl-6-hydroxy-2-methyl-1H,2H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyridine-7-carboxylic acid

Traditional Name

(4aR,6S,7R,7aS)-7-{2-[(2S,3S)-2-amino-3-methylpentanamidosulfonyl]acetamido}-4-carbamoyl-6-hydroxy-2-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyridine-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)CC(=O)N[C@]1([C@@H](O)C[C@@H]2[C@H]1CN(C)C=C2C(N)=O)C(O)=O

InChI Identifier

InChI=1S/C19H31N5O8S/c1-4-9(2)15(20)17(28)23-33(31,32)8-14(26)22-19(18(29)30)12-7-24(3)6-11(16(21)27)10(12)5-13(19)25/h6,9-10,12-13,15,25H,4-5,7-8,20H2,1-3H3,(H2,21,27)(H,22,26)(H,23,28)(H,29,30)/t9-,10-,12+,13-,15-,19+/m0/s1

InChI Key

HDXFGBFIEQUETL-IVWWPFAYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	10866218
Streptomyces sp. NCIMB 40513	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Tetrahydropyridine
Beta-hydroxy acid
Hydroxy acid
Organic sulfonic acid or derivatives
Vinylogous amide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Cyclic alcohol
Amino acid
Carboxamide group
Primary carboxylic acid amide
Secondary alcohol
Tertiary aliphatic amine
Secondary carboxylic acid amide
Tertiary amine
Carboxylic acid
Enamine
Monocarboxylic acid or derivatives
Allylamine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic nitrogen compound
Amine
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.3	ALOGPS
logP	-4.9	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	6.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	222.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	114.92 m³·mol⁻¹	ChemAxon
Polarizability	48.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017073

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8132786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Houge-Frydrych CS, Gilpin ML, Skett PW, Tyler JW: SB-203207 and SB-203208, two novel isoleucyl tRNA synthetase inhibitors from a Streptomyces sp. II. Structure determination. J Antibiot (Tokyo). 2000 Apr;53(4):364-72. doi: 10.7164/antibiotics.53.364. [PubMed:10866218 ]

Showing NP-Card for SB-203207 (NP0003324)

MOL for NP0003324 (SB-203207)

3D MOL for NP0003324 (SB-203207)

3D SDF for NP0003324 (SB-203207)

3D-SDF for NP0003324 (SB-203207)

PDB for NP0003324 (SB-203207)

3D PDB for NP0003324 (SB-203207)

SMILES for NP0003324 (SB-203207)

INCHI for NP0003324 (SB-203207)

Structure for NP0003324 (SB-203207)

3D Structure for NP0003324 (SB-203207)