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Showing NP-Card for UK-63598 (NP0017377)

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Record Information
Version2.0
Created at2021-01-06 02:06:35 UTC
Updated at2021-07-15 17:25:20 UTC
NP-MRD IDNP0017377
Secondary Accession NumbersNone
Natural Product Identification
Common NameUK-63598
Provided ByNPAtlasNPAtlas Logo
DescriptionSW-163D is also known as uk 63,598. SW-163D is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. UK-63598 is found in Streptomyces. UK-63598 was first documented in 2007 (PMID: 18071270). Based on a literature review a small amount of articles have been published on SW-163D (PMID: 21102595).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0017377 (UK-63598)


  Mrv1652307042107253D          

141148  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0017377 (UK-63598)

     RDKit          3D

141148  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0017377 (UK-63598)


  Mrv1652307042107253D          

141148  0  0  0  0            999 V2000
    2.2329    0.1636   -5.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0017377

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N=C1C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]2([H])C(=O)N(C([H])([H])[H])[C@@]3(C(=O)OC([H])([H])[C@@]([H])(N([H])C(=O)C4=NC5=C([H])C([H])=C([H])C([H])=C5C([H])=C4O[H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]4(C(=O)OC1([H])[H])C([H])([H])[C@]4([H])C([H])([H])[H])[C@]([H])(SC([H])([H])[H])SC2([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C53H62N10O14S2/c1-25-20-52(25)50(74)76-22-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)40-48(73)63(8)53(21-26(53)2)51(75)77-23-33(58-43(68)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)54-27(3)45(70)60(5)35(47(72)62(52)7)24-79-49(40)78-9/h10-19,25-28,33-35,40,49,64-65H,20-24H2,1-9H3,(H,54,66)(H,55,67)(H,58,68)(H,59,69)/t25-,26-,27-,28-,33+,34+,35-,40+,49+,52-,53-/m0/s1

> <INCHI_KEY>
HBQDLHJADJTNRK-LIXMYSHJSA-N

> <FORMULA>
C53H62N10O14S2

> <MOLECULAR_WEIGHT>
1127.26

> <EXACT_MASS>
1126.388839064

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
115.24901879500695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-N-[(1S,1'R,2S,2''S,4'S,8'R,11'S,14'R,21'R,24'S,29'R)-21'-(3-hydroxyquinoline-2-amido)-2,2'',3',11',13',16',24',26'-octamethyl-29'-(methylsulfanyl)-2',5',9',12',15',18',22',25'-octaoxodispiro[cyclopropane-1,17'-[6,19]dioxa-[28]thia-[3,10,13,16,23,26]hexaazabicyclo[12.12.3]nonacosane-4',1''-cyclopropane]-8'-yl]quinoline-2-carboxamide

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.4706643013333323

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.327490204664167

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.726411706719612

> <JCHEM_PKA_STRONGEST_BASIC>
-5.769519783663973

> <JCHEM_POLAR_SURFACE_AREA>
316.47999999999996

> <JCHEM_REFRACTIVITY>
283.95160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-N-[(1S,1'R,2S,2''S,4'S,8'R,11'S,14'R,21'R,24'S,29'R)-21'-(3-hydroxyquinoline-2-amido)-2,2'',3',11',13',16',24',26'-octamethyl-29'-(methylsulfanyl)-2',5',9',12',15',18',22',25'-octaoxodispiro[cyclopropane-1,17'-[6,19]dioxa-[28]thia-[3,10,13,16,23,26]hexaazabicyclo[12.12.3]nonacosane-4',1''-cyclopropane]-8'-yl]quinoline-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0017377 (UK-63598)

     RDKit          3D

141148  0  0  0  0  0  0  0  0999 V2000
    2.2329    0.1636   -5.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    1.2457   -3.7784 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    0.5220   -2.8070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4878    1.7831   -1.7545 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    1.9229   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648    1.5574    0.9649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3394    0.6814    2.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041   -0.0235    2.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    0.4441    2.5640 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -0.9404    2.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315    1.3036    3.2902 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5287    1.7554    4.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769    0.7406    4.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0218    1.0699    4.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    2.2669    2.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    3.4758    2.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891    1.8395    1.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    1.8053    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183    0.6928    0.5778 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8376    0.5499    0.9141 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8713    0.9747    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    1.4866   -1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2759    0.8107    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5664    0.2400    1.5949 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8465    0.0583    1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1413   -0.5314    3.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4212   -0.7238    3.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785   -0.3364    2.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2336    0.2533    1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9170    0.4401    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6363    1.0286   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084    1.2118   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9894    1.7923   -1.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962   -0.5760    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256   -1.1550    1.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778   -1.2183   -0.4640 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -0.6129   -1.7732 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0535   -0.2987   -2.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -1.5018   -2.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -2.2453   -3.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -1.6443   -2.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -2.8859   -3.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.7150   -2.0612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6314   -1.4049   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841   -1.5696   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -1.9076   -2.3742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938   -3.2962   -2.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472   -1.2875   -3.4157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2701   -1.4536   -4.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -2.2231   -4.1940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7406   -1.8297   -4.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283   -0.1134   -2.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    0.8956   -3.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8792   -0.2269   -1.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724   -0.7848   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1144    0.3503   -1.4654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2028    0.2339   -0.5684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2720   -0.6898   -0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1816   -1.3548   -1.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3975   -0.7895    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4599    0.0390    1.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5020    0.0172    1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5535    0.8678    3.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6334    0.8648    3.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6603   -0.0379    3.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6495   -0.8984    2.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5462   -0.8594    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4881   -1.6914    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4092   -1.6770   -0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4674   -2.5509   -1.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4251    1.6435   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9243    2.4634   -2.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    2.0857   -0.7888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1190    2.2062    0.6210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1556    0.9567    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237    3.0643    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    4.3251    0.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    2.6684    1.4121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    3.4866    2.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -0.8108   -5.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6096   -6.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    0.0072   -4.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    0.2745   -3.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    3.0037    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    1.3447    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    0.9558    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -1.0946    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -1.6904    2.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -1.1678    3.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493    1.4989    5.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    2.7582    4.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -0.2584    4.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    0.3672    4.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027    0.8463    5.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.1251    4.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    2.7526    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807    1.8832    2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279    1.0382   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1216    0.1286    1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -0.8411    3.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5923   -1.1891    4.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4786   -0.5087    3.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0796    0.5602    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4501    1.3385   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6579    2.1322   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7780   -2.2126   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164    0.3497   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -0.8546   -3.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582    0.7612   -2.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9755   -0.7135   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887   -2.7717   -3.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102   -3.4348   -3.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8724   -3.5562   -2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -0.3462   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364   -3.6265   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END
Download

PDB for NP0017377 (UK-63598)

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       2.233   0.164  -5.060  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.639   1.246  -3.778  0.00  0.00           S+0
HETATM    3  C   UNK     0       0.332   0.522  -2.807  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.488   1.783  -1.755  0.00  0.00           S+0
HETATM    5  C   UNK     0       0.152   1.923  -0.104  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.865   1.557   0.965  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.339   0.681   2.031  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.304  -0.024   2.579  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.918   0.444   2.564  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.442  -0.940   2.409  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.831   1.304   3.290  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.529   1.755   4.669  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.577   0.741   4.458  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.022   1.070   4.617  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.566   2.267   2.426  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.169   3.476   2.649  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.489   1.839   1.571  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.838   1.805   1.416  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.418   0.693   0.578  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.838   0.550   0.914  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.871   0.975   0.032  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.565   1.487  -1.057  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.276   0.811   0.407  0.00  0.00           C+0
HETATM   24  N   UNK     0       9.566   0.240   1.595  0.00  0.00           N+0
HETATM   25  C   UNK     0      10.847   0.058   1.992  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.141  -0.531   3.210  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.421  -0.724   3.624  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.479  -0.336   2.843  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.234   0.253   1.625  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.917   0.440   1.220  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.636   1.029  -0.005  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.308   1.212  -0.408  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.989   1.792  -1.618  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.696  -0.576   0.613  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.626  -1.155   1.749  0.00  0.00           O+0
HETATM   36  N   UNK     0       4.078  -1.218  -0.464  0.00  0.00           N+0
HETATM   37  C   UNK     0       3.801  -0.613  -1.773  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.053  -0.299  -2.529  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.972  -1.502  -2.589  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.630  -2.245  -3.417  0.00  0.00           O+0
HETATM   41  N   UNK     0       1.570  -1.644  -2.582  0.00  0.00           N+0
HETATM   42  C   UNK     0       1.050  -2.886  -3.139  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.619  -0.715  -2.061  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.631  -1.405  -1.606  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.784  -1.570  -0.330  0.00  0.00           O+0
HETATM   46  N   UNK     0      -1.677  -1.908  -2.374  0.00  0.00           N+0
HETATM   47  C   UNK     0      -2.094  -3.296  -2.050  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.447  -1.288  -3.416  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.270  -1.454  -4.845  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.359  -2.223  -4.194  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.741  -1.830  -4.595  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.228  -0.113  -2.866  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.169   0.896  -3.594  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.879  -0.227  -1.720  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.072  -0.785  -1.296  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.114   0.350  -1.465  0.00  0.00           C+0
HETATM   57  N   UNK     0      -7.203   0.234  -0.568  0.00  0.00           N+0
HETATM   58  C   UNK     0      -8.272  -0.690  -0.892  0.00  0.00           C+0
HETATM   59  O   UNK     0      -8.182  -1.355  -1.930  0.00  0.00           O+0
HETATM   60  C   UNK     0      -9.398  -0.790   0.019  0.00  0.00           C+0
HETATM   61  N   UNK     0      -9.460   0.039   1.109  0.00  0.00           N+0
HETATM   62  C   UNK     0     -10.502   0.017   1.950  0.00  0.00           C+0
HETATM   63  C   UNK     0     -10.553   0.868   3.038  0.00  0.00           C+0
HETATM   64  C   UNK     0     -11.633   0.865   3.916  0.00  0.00           C+0
HETATM   65  C   UNK     0     -12.660  -0.038   3.644  0.00  0.00           C+0
HETATM   66  C   UNK     0     -12.649  -0.898   2.578  0.00  0.00           C+0
HETATM   67  C   UNK     0     -11.546  -0.859   1.724  0.00  0.00           C+0
HETATM   68  C   UNK     0     -11.488  -1.691   0.635  0.00  0.00           C+0
HETATM   69  C   UNK     0     -10.409  -1.677  -0.246  0.00  0.00           C+0
HETATM   70  O   UNK     0     -10.467  -2.551  -1.289  0.00  0.00           O+0
HETATM   71  C   UNK     0      -5.425   1.644  -1.529  0.00  0.00           C+0
HETATM   72  O   UNK     0      -5.924   2.463  -2.402  0.00  0.00           O+0
HETATM   73  N   UNK     0      -4.329   2.086  -0.789  0.00  0.00           N+0
HETATM   74  C   UNK     0      -4.119   2.206   0.621  0.00  0.00           C+0
HETATM   75  C   UNK     0      -4.156   0.957   1.430  0.00  0.00           C+0
HETATM   76  C   UNK     0      -2.924   3.064   0.924  0.00  0.00           C+0
HETATM   77  O   UNK     0      -3.061   4.325   0.710  0.00  0.00           O+0
HETATM   78  N   UNK     0      -1.676   2.668   1.412  0.00  0.00           N+0
HETATM   79  C   UNK     0      -1.127   3.487   2.492  0.00  0.00           C+0
HETATM   80  H   UNK     0       1.753  -0.811  -5.084  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.054   0.610  -6.096  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.342   0.007  -4.966  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.482   0.275  -3.552  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.447   3.004   0.062  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.065   1.345   0.015  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.620   0.956   0.331  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.883  -1.095   1.399  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.661  -1.690   2.558  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.255  -1.168   3.116  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.549   1.499   5.117  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.881   2.758   4.990  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.312  -0.258   4.898  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.630   0.367   4.020  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.303   0.846   5.689  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.260   2.125   4.365  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.147   2.753   0.853  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.481   1.883   2.330  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.428   1.038  -0.501  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.122   0.129   1.822  0.00  0.00           H+0
HETATM  100  H   UNK     0      10.323  -0.841   3.831  0.00  0.00           H+0
HETATM  101  H   UNK     0      12.592  -1.189   4.580  0.00  0.00           H+0
HETATM  102  H   UNK     0      14.479  -0.509   3.215  0.00  0.00           H+0
HETATM  103  H   UNK     0      14.080   0.560   1.001  0.00  0.00           H+0
HETATM  104  H   UNK     0      12.450   1.339  -0.632  0.00  0.00           H+0
HETATM  105  H   UNK     0      10.658   2.132  -2.293  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.778  -2.213  -0.361  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.316   0.350  -1.493  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.023  -0.855  -3.502  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.158   0.761  -2.830  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.976  -0.714  -2.034  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.189  -2.772  -3.783  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.810  -3.435  -3.756  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.872  -3.556  -2.264  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.127  -0.346  -1.097  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.736  -3.627  -1.069  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.670  -3.930  -2.827  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.204  -3.358  -2.065  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.549  -0.578  -5.483  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.431  -2.034  -5.239  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.218  -3.320  -4.106  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.526  -2.565  -4.296  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.744  -1.732  -5.717  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.043  -0.855  -4.190  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.396  -1.686  -1.866  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.145  -1.084  -0.239  0.00  0.00           H+0
HETATM  126  H   UNK     0      -6.537   0.096  -2.491  0.00  0.00           H+0
HETATM  127  H   UNK     0      -7.257   0.784   0.289  0.00  0.00           H+0
HETATM  128  H   UNK     0      -9.745   1.556   3.222  0.00  0.00           H+0
HETATM  129  H   UNK     0     -11.726   1.497   4.765  0.00  0.00           H+0
HETATM  130  H   UNK     0     -13.535  -0.077   4.306  0.00  0.00           H+0
HETATM  131  H   UNK     0     -13.439  -1.597   2.365  0.00  0.00           H+0
HETATM  132  H   UNK     0     -12.290  -2.391   0.430  0.00  0.00           H+0
HETATM  133  H   UNK     0      -9.837  -2.702  -1.999  0.00  0.00           H+0
HETATM  134  H   UNK     0      -3.467   2.422  -1.371  0.00  0.00           H+0
HETATM  135  H   UNK     0      -4.974   2.842   1.058  0.00  0.00           H+0
HETATM  136  H   UNK     0      -3.855   1.152   2.506  0.00  0.00           H+0
HETATM  137  H   UNK     0      -5.214   0.567   1.560  0.00  0.00           H+0
HETATM  138  H   UNK     0      -3.598   0.096   1.033  0.00  0.00           H+0
HETATM  139  H   UNK     0      -0.376   4.206   2.119  0.00  0.00           H+0
HETATM  140  H   UNK     0      -0.627   2.780   3.175  0.00  0.00           H+0
HETATM  141  H   UNK     0      -1.871   4.018   3.077  0.00  0.00           H+0
CONECT    1    2   80   81   82                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   43   83                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   84   85                                             
CONECT    6    5    7   78   86                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9   87   88   89                                             
CONECT   11    9   12   15   13                                             
CONECT   12   11   13   90   91                                             
CONECT   13   12   14   11   92                                             
CONECT   14   13   93   94   95                                             
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   96   97                                             
CONECT   19   18   20   34   98                                             
CONECT   20   19   21   99                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27  100                                                  
CONECT   27   26   28  101                                                  
CONECT   28   27   29  102                                                  
CONECT   29   28   30  103                                                  
CONECT   30   29   31   25                                                  
CONECT   31   30   32  104                                                  
CONECT   32   31   33   23                                                  
CONECT   33   32  105                                                       
CONECT   34   19   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37  106                                                  
CONECT   37   36   38   39  107                                             
CONECT   38   37  108  109  110                                             
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41  111  112  113                                             
CONECT   43   41   44    3  114                                             
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46  115  116  117                                             
CONECT   48   46   49   52   50                                             
CONECT   49   48   50  118  119                                             
CONECT   50   49   51   48  120                                             
CONECT   51   50  121  122  123                                             
CONECT   52   48   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56  124  125                                             
CONECT   56   55   57   71  126                                             
CONECT   57   56   58  127                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   69                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64  128                                                  
CONECT   64   63   65  129                                                  
CONECT   65   64   66  130                                                  
CONECT   66   65   67  131                                                  
CONECT   67   66   68   62                                                  
CONECT   68   67   69  132                                                  
CONECT   69   68   70   60                                                  
CONECT   70   69  133                                                       
CONECT   71   56   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74  134                                                  
CONECT   74   73   75   76  135                                             
CONECT   75   74  136  137  138                                             
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79    6                                                  
CONECT   79   78  139  140  141                                             
CONECT   80    1                                                            
CONECT   81    1                                                            
CONECT   82    1                                                            
CONECT   83    3                                                            
CONECT   84    5                                                            
CONECT   85    5                                                            
CONECT   86    6                                                            
CONECT   87   10                                                            
CONECT   88   10                                                            
CONECT   89   10                                                            
CONECT   90   12                                                            
CONECT   91   12                                                            
CONECT   92   13                                                            
CONECT   93   14                                                            
CONECT   94   14                                                            
CONECT   95   14                                                            
CONECT   96   18                                                            
CONECT   97   18                                                            
CONECT   98   19                                                            
CONECT   99   20                                                            
CONECT  100   26                                                            
CONECT  101   27                                                            
CONECT  102   28                                                            
CONECT  103   29                                                            
CONECT  104   31                                                            
CONECT  105   33                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   38                                                            
CONECT  110   38                                                            
CONECT  111   42                                                            
CONECT  112   42                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   47                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   49                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   51                                                            
CONECT  123   51                                                            
CONECT  124   55                                                            
CONECT  125   55                                                            
CONECT  126   56                                                            
CONECT  127   57                                                            
CONECT  128   63                                                            
CONECT  129   64                                                            
CONECT  130   65                                                            
CONECT  131   66                                                            
CONECT  132   68                                                            
CONECT  133   70                                                            
CONECT  134   73                                                            
CONECT  135   74                                                            
CONECT  136   75                                                            
CONECT  137   75                                                            
CONECT  138   75                                                            
CONECT  139   79                                                            
CONECT  140   79                                                            
CONECT  141   79                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  296    0
END
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3D PDB for NP0017377 (UK-63598)

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SMILES for NP0017377 (UK-63598)
[H]OC1=C([H])C2=C([H])C([H])=C([H])C([H])=C2N=C1C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]2([H])C(=O)N(C([H])([H])[H])[C@@]3(C(=O)OC([H])([H])[C@@]([H])(N([H])C(=O)C4=NC5=C([H])C([H])=C([H])C([H])=C5C([H])=C4O[H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@@]4(C(=O)OC1([H])[H])C([H])([H])[C@]4([H])C([H])([H])[H])[C@]([H])(SC([H])([H])[H])SC2([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0017377 (UK-63598)
InChI=1S/C53H62N10O14S2/c1-25-20-52(25)50(74)76-22-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)40-48(73)63(8)53(21-26(53)2)51(75)77-23-33(58-43(68)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)54-27(3)45(70)60(5)35(47(72)62(52)7)24-79-49(40)78-9/h10-19,25-28,33-35,40,49,64-65H,20-24H2,1-9H3,(H,54,66)(H,55,67)(H,58,68)(H,59,69)/t25-,26-,27-,28-,33+,34+,35-,40+,49+,52-,53-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
UK 63,598ChEBI
SW-163DChEBI
Chemical FormulaC53H62N10O14S2
Average Mass1127.2600 Da
Monoisotopic Mass1126.38884 Da
IUPAC Name3-hydroxy-N-[(1S,1'R,2S,2''S,4'S,8'R,11'S,14'R,21'R,24'S,29'R)-21'-(3-hydroxyquinoline-2-amido)-2,2'',3',11',13',16',24',26'-octamethyl-29'-(methylsulfanyl)-2',5',9',12',15',18',22',25'-octaoxodispiro[cyclopropane-1,17'-[6,19]dioxa-[28]thia-[3,10,13,16,23,26]hexaazabicyclo[12.12.3]nonacosane-4',1''-cyclopropane]-8'-yl]quinoline-2-carboxamide
Traditional Name3-hydroxy-N-[(1S,1'R,2S,2''S,4'S,8'R,11'S,14'R,21'R,24'S,29'R)-21'-(3-hydroxyquinoline-2-amido)-2,2'',3',11',13',16',24',26'-octamethyl-29'-(methylsulfanyl)-2',5',9',12',15',18',22',25'-octaoxodispiro[cyclopropane-1,17'-[6,19]dioxa-[28]thia-[3,10,13,16,23,26]hexaazabicyclo[12.12.3]nonacosane-4',1''-cyclopropane]-8'-yl]quinoline-2-carboxamide
CAS Registry NumberNot Available
SMILES
CS[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)C1=NC2=CC=CC=C2C=C1O)NC(=O)C1=NC2=CC=CC=C2C=C1O
InChI Identifier
InChI=1S/C53H62N10O14S2/c1-25-20-52(25)50(74)76-22-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)40-48(73)63(8)53(21-26(53)2)51(75)77-23-33(58-43(68)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)54-27(3)45(70)60(5)35(47(72)62(52)7)24-79-49(40)78-9/h10-19,25-28,33-35,40,49,64-65H,20-24H2,1-9H3,(H,54,66)(H,55,67)(H,58,68)(H,59,69)/t25-,26-,27-,28-,33+,34+,35-,40+,49+,52-,53-/m0/s1
InChI KeyHBQDLHJADJTNRK-LIXMYSHJSA-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
StreptomycesNPAtlas
Species Where Detected
Species NameSourceReference
Streptomyces braegensis subsp. japonicus N617-29KNApSAcK Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.89ALOGPS
logP2.47ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)7.73ChemAxon
pKa (Strongest Basic)-5.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area316.48 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity283.95 m³·mol⁻¹ChemAxon
Polarizability115.25 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA010384  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00017659  
Chemspider ID35518521  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91828197  
PDB IDNot Available
ChEBI ID87399  
Good Scents IDNot Available
References
General References
  1. Nakaya M, Oguri H, Takahashi K, Fukushi E, Watanabe K, Oikawa H: Relative and absolute configuration of antitumor agent SW-163D. Biosci Biotechnol Biochem. 2007 Dec;71(12):2969-76. doi: 10.1271/bbb.70371. Epub  2007 Dec 7. [PubMed:18071270  ] 
  2. Hirose Y, Watanabe K, Minami A, Nakamura T, Oguri H, Oikawa H: Involvement of common intermediate 3-hydroxy-L-kynurenine in chromophore biosynthesis of quinomycin family antibiotics. J Antibiot (Tokyo). 2011 Jan;64(1):117-22. doi: 10.1038/ja.2010.142. Epub 2010 Nov 24. [PubMed:21102595  ]