Np mrd loader

Showing NP-Card for SW-163C (NP0003881)

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Record Information
Version2.0
Created at2020-12-09 01:26:10 UTC
Updated at2021-07-15 16:47:38 UTC
NP-MRD IDNP0003881
Secondary Accession NumbersNone
Natural Product Identification
Common NameSW-163C
Provided ByNPAtlasNPAtlas Logo
Description SW-163C is found in Streptomyces. SW-163C was first documented in 2001 (PMID: 11592497). Based on a literature review very few articles have been published on N-[9',22'-dihydroxy-21'-(3-hydroxyquinoline-2-amido)-3,3',3'',11',13',16',24',26'-octamethyl-2',5',12',15',18',25'-hexaoxodispiro[cyclopropane-1,4'-[6,19]dioxa-[28,29]dithia-[3,10,13,16,23,26]hexaazabicyclo[12.12.4]Triacontane-17',1''-cyclopropane]-9',22'-dien-8'-yl]-3-hydroxyquinoline-2-carboxamide.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003881 (SW-163C)


  Mrv1652307012117493D          

138145  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0003881 (SW-163C)

     RDKit          3D

138145  0  0  0  0  0  0  0  0999 V2000
    4.5926    1.7068    3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003881 (SW-163C)


  Mrv1652307012117493D          

138145  0  0  0  0            999 V2000
    4.5926    1.7068    3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    1.4824    2.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003881

> <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])([H])SSC2([H])[H])C([H])([H])[H])C([H])([H])[C@@]3([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C52H60N10O14S2/c1-25-19-51(25)49(73)75-21-33(57-43(67)39-37(63)17-29-13-9-11-15-31(29)55-39)41(65)53-28(4)46(70)60(6)36-24-78-77-23-35(47(71)61(51)7)59(5)45(69)27(3)54-42(66)34(22-76-50(74)52(20-26(52)2)62(8)48(36)72)58-44(68)40-38(64)18-30-14-10-12-16-32(30)56-40/h9-18,25-28,33-36,63-64H,19-24H2,1-8H3,(H,53,65)(H,54,66)(H,57,67)(H,58,68)/t25-,26+,27-,28+,33-,34-,35-,36-,51-,52+/m0/s1

> <INCHI_KEY>
LWKICZFLUHYJAT-UHFFFAOYSA-N

> <FORMULA>
C52H60N10O14S2

> <MOLECULAR_WEIGHT>
1113.23

> <EXACT_MASS>
1112.373189

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
112.62289723555365

> <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''R,4'R,8'S,11'S,14'R,21'S,24'R)-21'-(3-hydroxyquinoline-2-amido)-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxodispiro[cyclopropane-1,17'-[6,19]dioxa-[28,29]dithia-[3,10,13,16,23,26]hexaazabicyclo[12.12.4]triacontane-4',1''-cyclopropane]-8'-yl]quinoline-2-carboxamide

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
1.6435903746666654

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.32734907493845

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.726354460050461

> <JCHEM_PKA_STRONGEST_BASIC>
-5.769519783663973

> <JCHEM_POLAR_SURFACE_AREA>
316.47999999999996

> <JCHEM_REFRACTIVITY>
280.0924000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-N-[(1S,1'R,2S,2''R,4'R,8'S,11'S,14'R,21'S,24'R)-21'-(3-hydroxyquinoline-2-amido)-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxodispiro[cyclopropane-1,17'-[6,19]dioxa-[28,29]dithia-[3,10,13,16,23,26]hexaazabicyclo[12.12.4]triacontane-4',1''-cyclopropane]-8'-yl]quinoline-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003881 (SW-163C)

     RDKit          3D

138145  0  0  0  0  0  0  0  0999 V2000
    4.5926    1.7068    3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    1.4824    2.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1821    2.6361    1.2859 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376    2.7662   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    3.3975   -0.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082    2.2576   -1.0945 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3548    1.8916   -0.5385 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1888    0.8644   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    0.1603   -1.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621    0.4656   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1339   -0.6018   -0.9105 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3084   -1.0245   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9876   -2.1116   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905   -2.5534   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584   -1.9078    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0895   -0.8116    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8859   -0.3906    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2589    0.6825    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0374    1.0851    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.1676    1.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415    1.2985   -2.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    0.0671   -1.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535   -0.9244   -2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -2.1612   -2.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610   -0.7189   -3.2757 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6464    0.1705   -4.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.3080   -4.6454 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8783   -2.1019   -4.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121   -1.1448   -2.7258 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -2.5686   -2.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -0.4755   -2.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -0.8593   -1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373    0.5939   -3.2975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5338    1.9820   -2.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    2.3930   -1.2334 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    2.6792    0.3895 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    0.9977    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818    1.0021    2.0861 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9056    0.8416    3.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    1.4352    4.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    0.1366    3.8412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   -0.8270    4.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    0.2613    3.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4855    0.9884    4.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    1.5914    2.9949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0627    1.7324    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   -0.9963    2.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256   -1.9966    2.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1385   -1.2602    1.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -1.2079    2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2023   -1.0630    0.8708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6135   -1.4038    1.0061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5677   -0.3901    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1622    0.8137    0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0024   -0.5136    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8211    0.5528    0.6861 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1535    0.5007    0.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9399    1.6196    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3166    1.5350    0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9556    0.3558    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2019   -0.7733    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8127   -0.6787    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0304   -1.7773    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6333   -1.6913    1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9530   -2.8618    1.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -1.9962   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4858   -3.2081    0.3396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -1.7100   -1.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -0.3745   -1.8534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1400    0.2830   -1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -0.4477   -3.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5365   -1.4191   -3.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1067    0.3290   -3.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    1.0228   -5.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164   -0.0091    1.8159 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -1.3727    1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840    0.2260    1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.7870    1.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    0.8279    4.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505    2.5723    3.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194    1.8971    3.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922    1.3153    1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729    3.4683    1.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657    3.1563   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6797    2.5302    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632   -2.6359   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182   -3.4115   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7123   -2.2385    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5443   -0.3123    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    1.2029    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7889    2.6884    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    1.1998   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    1.8318   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994    0.8639   -4.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    0.5282   -4.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -1.7340   -5.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978   -3.1204   -4.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -2.2158   -5.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737   -1.4875   -4.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -2.6376   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292   -3.1398   -2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   -3.0120   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1158    0.6120   -4.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514    2.6727   -3.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5516    2.2629   -2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711    0.3101    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    0.6496    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    1.9766    2.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -0.3944    5.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -1.7553    4.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -1.0330    5.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166    0.6997    4.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0321    1.4814    5.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613    2.4157    3.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953    0.9021    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    2.7006    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234    1.6519    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387   -2.2217    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -0.5021    2.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1017    0.0035    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8612   -2.3783    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4240    2.5503    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9132    2.4094    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0383    0.2622    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6028   -1.7322    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5020   -2.7277    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7658   -2.0183    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320   -1.3676    0.9534 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
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  6 21  1  0
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M  END
Download

PDB for NP0003881 (SW-163C)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       4.593   1.707   3.531  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.611   1.482   2.027  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.182   2.636   1.286  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.138   2.766  -0.104  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.148   3.397  -0.609  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.108   2.258  -1.095  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.355   1.892  -0.539  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.189   0.864  -0.940  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.781   0.160  -1.950  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.462   0.466  -0.378  0.00  0.00           C+0
HETATM   11  N   UNK     0       9.134  -0.602  -0.911  0.00  0.00           N+0
HETATM   12  C   UNK     0      10.308  -1.024  -0.416  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.988  -2.112  -0.945  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.191  -2.553  -0.430  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.758  -1.908   0.648  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.089  -0.812   1.194  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.886  -0.391   0.659  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.259   0.683   1.231  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.037   1.085   0.681  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.455   2.168   1.302  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.441   1.299  -2.042  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.062   0.067  -1.536  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.454  -0.924  -2.251  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.765  -2.161  -2.109  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.361  -0.719  -3.276  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.646   0.171  -4.365  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.597  -1.308  -4.645  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.878  -2.102  -4.786  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.112  -1.145  -2.726  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.133  -2.569  -2.293  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.094  -0.476  -2.527  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.759  -0.859  -1.491  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.737   0.594  -3.297  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.534   1.982  -2.771  0.00  0.00           C+0
HETATM   35  S   UNK     0      -1.288   2.393  -1.233  0.00  0.00           S+0
HETATM   36  S   UNK     0       0.044   2.679   0.390  0.00  0.00           S+0
HETATM   37  C   UNK     0       0.566   0.998   0.916  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.482   1.002   2.086  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.906   0.842   3.411  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.524   1.435   4.386  0.00  0.00           O+0
HETATM   41  N   UNK     0      -0.234   0.137   3.841  0.00  0.00           N+0
HETATM   42  C   UNK     0      -0.128  -0.827   4.956  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.591   0.261   3.314  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.486   0.988   4.279  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.141   1.591   2.995  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.063   1.732   1.831  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.028  -0.996   2.700  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.226  -1.997   2.869  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.139  -1.260   1.987  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.491  -1.208   2.219  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.202  -1.063   0.871  0.00  0.00           C+0
HETATM   52  N   UNK     0      -6.614  -1.404   1.006  0.00  0.00           N+0
HETATM   53  C   UNK     0      -7.568  -0.390   0.829  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.162   0.814   0.557  0.00  0.00           O+0
HETATM   55  C   UNK     0      -9.002  -0.514   0.910  0.00  0.00           C+0
HETATM   56  N   UNK     0      -9.821   0.553   0.686  0.00  0.00           N+0
HETATM   57  C   UNK     0     -11.153   0.501   0.726  0.00  0.00           C+0
HETATM   58  C   UNK     0     -11.940   1.620   0.491  0.00  0.00           C+0
HETATM   59  C   UNK     0     -13.317   1.535   0.542  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.956   0.356   0.823  0.00  0.00           C+0
HETATM   61  C   UNK     0     -13.202  -0.773   1.060  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.813  -0.679   1.007  0.00  0.00           C+0
HETATM   63  C   UNK     0     -11.030  -1.777   1.239  0.00  0.00           C+0
HETATM   64  C   UNK     0      -9.633  -1.691   1.191  0.00  0.00           C+0
HETATM   65  O   UNK     0      -8.953  -2.862   1.448  0.00  0.00           O+0
HETATM   66  C   UNK     0      -4.556  -1.996  -0.074  0.00  0.00           C+0
HETATM   67  O   UNK     0      -4.486  -3.208   0.340  0.00  0.00           O+0
HETATM   68  N   UNK     0      -4.030  -1.710  -1.331  0.00  0.00           N+0
HETATM   69  C   UNK     0      -3.773  -0.375  -1.853  0.00  0.00           C+0
HETATM   70  C   UNK     0      -5.140   0.283  -1.964  0.00  0.00           C+0
HETATM   71  C   UNK     0      -3.096  -0.448  -3.174  0.00  0.00           C+0
HETATM   72  O   UNK     0      -3.537  -1.419  -3.909  0.00  0.00           O+0
HETATM   73  N   UNK     0      -2.107   0.329  -3.730  0.00  0.00           N+0
HETATM   74  C   UNK     0      -2.466   1.023  -5.004  0.00  0.00           C+0
HETATM   75  N   UNK     0       2.516  -0.009   1.816  0.00  0.00           N+0
HETATM   76  C   UNK     0       1.998  -1.373   1.617  0.00  0.00           C+0
HETATM   77  C   UNK     0       3.884   0.226   1.737  0.00  0.00           C+0
HETATM   78  O   UNK     0       4.608  -0.787   1.364  0.00  0.00           O+0
HETATM   79  H   UNK     0       4.160   0.828   4.056  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.950   2.572   3.733  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.619   1.897   3.939  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.692   1.315   1.798  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.873   3.468   1.905  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.366   3.156  -1.790  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.680   2.530   0.252  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.563  -2.636  -1.786  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.718  -3.412  -0.851  0.00  0.00           H+0
HETATM   88  H   UNK     0      13.712  -2.239   1.075  0.00  0.00           H+0
HETATM   89  H   UNK     0      12.544  -0.312   2.038  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.685   1.203   2.077  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.789   2.688   2.073  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.151   1.200  -2.903  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.508   1.832  -2.390  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.999   0.864  -4.902  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.721   0.528  -4.505  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.771  -1.734  -5.224  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.798  -3.120  -4.378  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.104  -2.216  -5.884  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.674  -1.488  -4.300  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.509  -2.638  -1.255  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.829  -3.140  -2.934  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.122  -3.012  -2.269  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.116   0.612  -4.262  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.951   2.673  -3.566  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.552   2.263  -2.736  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.271   0.310   0.935  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.184   0.650   0.022  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.023   1.977   2.041  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.497  -0.394   5.770  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.308  -1.755   4.545  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.108  -1.033   5.425  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.517   0.700   4.470  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.032   1.481   5.192  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.361   2.416   3.007  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.895   0.902   1.115  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.950   2.701   1.295  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.123   1.652   2.174  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.839  -2.222   2.585  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.867  -0.502   2.954  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.102   0.004   0.605  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.861  -2.378   1.230  0.00  0.00           H+0
HETATM  122  H   UNK     0     -11.424   2.550   0.265  0.00  0.00           H+0
HETATM  123  H   UNK     0     -13.913   2.409   0.360  0.00  0.00           H+0
HETATM  124  H   UNK     0     -15.038   0.262   0.869  0.00  0.00           H+0
HETATM  125  H   UNK     0     -13.603  -1.732   1.285  0.00  0.00           H+0
HETATM  126  H   UNK     0     -11.502  -2.728   1.466  0.00  0.00           H+0
HETATM  127  H   UNK     0      -9.419  -3.726   1.596  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.791  -2.526  -1.968  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.244   0.164  -1.081  0.00  0.00           H+0
HETATM  130  H   UNK     0      -5.195   1.256  -1.433  0.00  0.00           H+0
HETATM  131  H   UNK     0      -5.962  -0.345  -1.611  0.00  0.00           H+0
HETATM  132  H   UNK     0      -5.349   0.543  -3.042  0.00  0.00           H+0
HETATM  133  H   UNK     0      -3.137   0.406  -5.619  0.00  0.00           H+0
HETATM  134  H   UNK     0      -2.877   2.030  -4.801  0.00  0.00           H+0
HETATM  135  H   UNK     0      -1.557   1.189  -5.620  0.00  0.00           H+0
HETATM  136  H   UNK     0       1.853  -1.808   2.612  0.00  0.00           H+0
HETATM  137  H   UNK     0       2.766  -2.018   1.098  0.00  0.00           H+0
HETATM  138  H   UNK     0       1.132  -1.368   0.953  0.00  0.00           H+0
CONECT    1    2   79   80   81                                             
CONECT    2    1    3   77   82                                             
CONECT    3    2    4   83                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   21   84                                             
CONECT    7    6    8   85                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   86                                                  
CONECT   14   13   15   87                                                  
CONECT   15   14   16   88                                                  
CONECT   16   15   17   89                                                  
CONECT   17   16   18   12                                                  
CONECT   18   17   19   90                                                  
CONECT   19   18   20   10                                                  
CONECT   20   19   91                                                       
CONECT   21    6   22   92   93                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29   27                                             
CONECT   26   25   27   94   95                                             
CONECT   27   26   28   25   96                                             
CONECT   28   27   97   98   99                                             
CONECT   29   25   30   31                                                  
CONECT   30   29  100  101  102                                             
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   73  103                                             
CONECT   34   33   35  104  105                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38  106  107                                             
CONECT   38   37   39   75  108                                             
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41  109  110  111                                             
CONECT   43   41   44   47   45                                             
CONECT   44   43   45  112  113                                             
CONECT   45   44   46   43  114                                             
CONECT   46   45  115  116  117                                             
CONECT   47   43   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51  118  119                                             
CONECT   51   50   52   66  120                                             
CONECT   52   51   53  121                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   64                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59  122                                                  
CONECT   59   58   60  123                                                  
CONECT   60   59   61  124                                                  
CONECT   61   60   62  125                                                  
CONECT   62   61   63   57                                                  
CONECT   63   62   64  126                                                  
CONECT   64   63   65   55                                                  
CONECT   65   64  127                                                       
CONECT   66   51   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69  128                                                  
CONECT   69   68   70   71  129                                             
CONECT   70   69  130  131  132                                             
CONECT   71   69   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   33                                                  
CONECT   74   73  133  134  135                                             
CONECT   75   38   76   77                                                  
CONECT   76   75  136  137  138                                             
CONECT   77   75   78    2                                                  
CONECT   78   77                                                            
CONECT   79    1                                                            
CONECT   80    1                                                            
CONECT   81    1                                                            
CONECT   82    2                                                            
CONECT   83    3                                                            
CONECT   84    6                                                            
CONECT   85    7                                                            
CONECT   86   13                                                            
CONECT   87   14                                                            
CONECT   88   15                                                            
CONECT   89   16                                                            
CONECT   90   18                                                            
CONECT   91   20                                                            
CONECT   92   21                                                            
CONECT   93   21                                                            
CONECT   94   26                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   28                                                            
CONECT   99   28                                                            
CONECT  100   30                                                            
CONECT  101   30                                                            
CONECT  102   30                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   34                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   42                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   46                                                            
CONECT  116   46                                                            
CONECT  117   46                                                            
CONECT  118   50                                                            
CONECT  119   50                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   58                                                            
CONECT  123   59                                                            
CONECT  124   60                                                            
CONECT  125   61                                                            
CONECT  126   63                                                            
CONECT  127   65                                                            
CONECT  128   68                                                            
CONECT  129   69                                                            
CONECT  130   70                                                            
CONECT  131   70                                                            
CONECT  132   70                                                            
CONECT  133   74                                                            
CONECT  134   74                                                            
CONECT  135   74                                                            
CONECT  136   76                                                            
CONECT  137   76                                                            
CONECT  138   76                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  290    0
END
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3D PDB for NP0003881 (SW-163C)

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SMILES for NP0003881 (SW-163C)
[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])([H])SSC2([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 NP0003881 (SW-163C)
InChI=1S/C52H60N10O14S2/c1-25-19-51(25)49(73)75-21-33(57-43(67)39-37(63)17-29-13-9-11-15-31(29)55-39)41(65)53-28(4)46(70)60(6)36-24-78-77-23-35(47(71)61(51)7)59(5)45(69)27(3)54-42(66)34(22-76-50(74)52(20-26(52)2)62(8)48(36)72)58-44(68)40-38(64)18-30-14-10-12-16-32(30)56-40/h9-18,25-28,33-36,63-64H,19-24H2,1-8H3,(H,53,65)(H,54,66)(H,57,67)(H,58,68)/t25-,26+,27-,28+,33-,34-,35-,36-,51-,52+/m0/s1
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Synonyms
ValueSource
SW-163CMeSH
Chemical FormulaC52H60N10O14S2
Average Mass1113.2300 Da
Monoisotopic Mass1112.37319 Da
IUPAC Name3-hydroxy-N-[(1S,1'R,2S,2''R,4'R,8'S,11'S,14'R,21'S,24'R)-21'-(3-hydroxyquinoline-2-amido)-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxodispiro[cyclopropane-1,17'-[6,19]dioxa-[28,29]dithia-[3,10,13,16,23,26]hexaazabicyclo[12.12.4]triacontane-4',1''-cyclopropane]-8'-yl]quinoline-2-carboxamide
Traditional Name3-hydroxy-N-[(1S,1'R,2S,2''R,4'R,8'S,11'S,14'R,21'S,24'R)-21'-(3-hydroxyquinoline-2-amido)-2,2'',3',11',13',16',24',26'-octamethyl-2',5',9',12',15',18',22',25'-octaoxodispiro[cyclopropane-1,17'-[6,19]dioxa-[28,29]dithia-[3,10,13,16,23,26]hexaazabicyclo[12.12.4]triacontane-4',1''-cyclopropane]-8'-yl]quinoline-2-carboxamide
CAS Registry NumberNot Available
SMILES
CC1CC11N(C)C(=O)C2CSSCC(N(C)C(=O)C(C)NC(=O)C(COC1=O)NC(=O)C1=NC3=CC=CC=C3C=C1O)C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)C1=NC3=CC=CC=C3C=C1O)C(=O)NC(C)C(=O)N2C
InChI Identifier
InChI=1S/C52H60N10O14S2/c1-25-19-51(25)49(73)75-21-33(57-43(67)39-37(63)17-29-13-9-11-15-31(29)55-39)41(65)53-28(4)46(70)60(6)36-24-78-77-23-35(47(71)61(51)7)59(5)45(69)27(3)54-42(66)34(22-76-50(74)52(20-26(52)2)62(8)48(36)72)58-44(68)40-38(64)18-30-14-10-12-16-32(30)56-40/h9-18,25-28,33-36,63-64H,19-24H2,1-8H3,(H,53,65)(H,54,66)(H,57,67)(H,58,68)
InChI KeyLWKICZFLUHYJAT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
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
logP3.23ALOGPS
logP1.64ChemAxon
logS-4.6ALOGPS
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 Count4ChemAxon
Refractivity280.09 m³·mol⁻¹ChemAxon
Polarizability112.62 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA012323  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5257069  
KEGG Compound IDC15763  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6857738  
PDB IDNot Available
ChEBI ID80087  
Good Scents IDNot Available
References
General References
  1. Kurosawa K, Takahashi K, Tsuda E: SW-163C and E, novel antitumor depsipeptides produced by Streptomyces sp. I. Taxonomy, fermentation, isolation and biological activities. J Antibiot (Tokyo). 2001 Aug;54(8):615-21. doi: 10.7164/antibiotics.54.615. [PubMed:11592497  ]