Np mrd loader

Showing NP-Card for Geldanamycin C (NP0016121)

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Record Information
Version2.0
Created at2021-01-06 01:11:17 UTC
Updated at2021-07-15 17:21:50 UTC
NP-MRD IDNP0016121
Secondary Accession NumbersNone
Natural Product Identification
Common NameGeldanamycin C
Provided ByNPAtlasNPAtlas Logo
Description Geldanamycin C is found in Streptomyces sp. AD-23-14.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0016121 (Geldanamycin C)


  Mrv1652307042107133D          

140143  0  0  0  0            999 V2000
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 57129  1  6  0  0  0
 58130  1  0  0  0  0
 59131  1  6  0  0  0
 60132  1  0  0  0  0
 62133  1  6  0  0  0
 63134  1  0  0  0  0
 63135  1  0  0  0  0
 64136  1  0  0  0  0
 65137  1  1  0  0  0
 66138  1  0  0  0  0
 67139  1  1  0  0  0
 68140  1  0  0  0  0
M  END
Download

3D MOL for NP0016121 (Geldanamycin C)

     RDKit          3D

140143  0  0  0  0  0  0  0  0999 V2000
   -1.5927    6.4402    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    5.1541    0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    4.1650   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    3.6966   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    4.3583   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590    3.8425    0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8746    4.5554    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    2.3754   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584    1.8080    1.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6807    1.2806    2.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    1.8538    3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5184    0.6970    0.7198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5421    0.7107    1.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7953   -0.6542    0.6686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3546   -1.4332    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697   -1.3915   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624   -2.3935   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762   -3.5995   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -2.2782   -0.9340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4232   -2.2269    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -3.2249    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -3.0957    2.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -4.3115    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -1.2308   -1.9015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3823   -0.2129   -2.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133   -0.1164   -3.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -0.6583   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -1.2434   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.7312   -2.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -0.8985   -3.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -1.3779   -5.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    0.4139   -3.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    0.7822   -4.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    1.3378   -2.7467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    2.2101   -1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    2.7247   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    2.0842   -0.5078 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889    2.4658    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    1.6868    2.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7904    2.0176    3.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524    2.4823    4.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    2.7980    5.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    2.6637    3.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    0.2165    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -0.4945    3.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -0.3596    1.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -1.7555    1.1667 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8650   -2.1568   -0.1052 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1841   -1.6942   -0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603   -0.9679   -1.3173 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9319    0.4454   -0.9863 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4664    1.3494   -1.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338    0.5593   -0.9322 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7783    1.4517    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0864   -0.7632   -0.6020 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6621   -1.1730    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154   -1.7905   -1.6810 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0283   -3.0737   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602   -1.5474   -2.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9871   -2.6423   -2.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -3.5754   -0.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196   -3.8650    0.7759 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2838   -5.3574    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868   -6.1103    1.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342   -3.4623    2.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8969   -3.5760    2.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -2.1315    2.3683 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2885   -2.2175    3.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401    3.7176    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    4.1991    0.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    2.6935   -2.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    2.2315   -3.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    6.9630   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225    6.5137    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    7.0119    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858    5.4431   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642    4.5421   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796    4.0166    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7549    3.8930   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713    4.9219    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    5.4758   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3965    2.1044   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    1.8661   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    2.5770    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    2.9307    3.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    1.3684    3.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8038    1.5934    3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9767    0.8529   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4238    0.5720    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670   -0.4669    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854   -1.0572    2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4687   -1.3489    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377   -2.4796    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0972   -1.0906   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5632   -4.2248   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0798   -3.3051   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -4.2505   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -3.2664   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -3.1266    3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -2.9647    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.6653   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202   -1.0369   -3.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287    0.7240   -3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    0.0242   -4.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    0.2359   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -1.3567   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -2.8247   -2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -2.3926   -5.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -0.6418   -5.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -1.3387   -5.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.3887   -2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    2.1314    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    3.5262    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    1.7362    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    1.8859    3.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.8747    6.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.0899    5.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    3.6084    6.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    0.2633    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -2.3538    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -1.8614   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -0.8935   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563    0.7547    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198    1.5295   -2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    1.0066   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5391    1.1446    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811   -0.5771   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3942   -1.1021    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5767   -1.6284   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9865   -3.3384   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6414   -2.9410    3.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
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 65137  1  1
 66138  1  0
 67139  1  1
 68140  1  0
M  END
Download

3D SDF for NP0016121 (Geldanamycin C)


  Mrv1652307042107133D          

140143  0  0  0  0            999 V2000
   -1.5927    6.4402    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    5.1541    0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    4.1650   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    3.6966   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    4.3583   -1.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5590    3.8425    0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8746    4.5554    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    2.3754   -0.0619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5584    1.8080    1.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6807    1.2806    2.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    1.8538    3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5184    0.6970    0.7198 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0016121

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])SC2=C3N([H])C(=O)\C(=C(\[H])/C(/[H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(C3=O)=C(OC([H])([H])[H])C2=O)C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H68N4O21S/c1-17-12-22-30(54)27(49-43(63)18(2)10-9-11-24(66-6)39(71-46(47)65)20(4)14-19(3)29(53)25(13-17)67-7)42(38(62)40(22)68-8)72-16-23(48-21(5)52)44(64)50-28-32(56)31(55)26(15-51)69-45(28)70-41-36(60)34(58)33(57)35(59)37(41)61/h9-11,14,17,19,23-26,28-29,31-37,39,41,45,51,53,55-61H,12-13,15-16H2,1-8H3,(H2,47,65)(H,48,52)(H,49,63)(H,50,64)/b11-9-,18-10-,20-14-/t17-,19+,23+,24+,25+,26-,28-,29-,31-,32-,33-,34+,35-,36-,37-,39+,41+,45-/m1/s1

> <INCHI_KEY>
GZTUJHIGOQXOGU-ROFVUGLFSA-N

> <FORMULA>
C46H68N4O21S

> <MOLECULAR_WEIGHT>
1045.12

> <EXACT_MASS>
1044.4096764

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
103.15271497292184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-21-{[(2R)-2-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]carbamoyl}-2-acetamidoethyl]sulfanyl}-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-4.632357254666665

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.148526906277091

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.505999920942358

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645774271002643

> <JCHEM_POLAR_SURFACE_AREA>
401.9800000000001

> <JCHEM_REFRACTIVITY>
255.49730000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-21-{[(2R)-2-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]carbamoyl}-2-acetamidoethyl]sulfanyl}-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0016121 (Geldanamycin C)

     RDKit          3D

140143  0  0  0  0  0  0  0  0999 V2000
   -1.5927    6.4402    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    5.1541    0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    4.1650   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    3.6966   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7149    4.3583   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590    3.8425    0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8746    4.5554    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277    2.3754   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584    1.8080    1.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6807    1.2806    2.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    1.8538    3.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5184    0.6970    0.7198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5421    0.7107    1.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7953   -0.6542    0.6686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3546   -1.4332    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1697   -1.3915   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624   -2.3935   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1762   -3.5995   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -2.2782   -0.9340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4232   -2.2269    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -3.2249    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -3.0957    2.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -4.3115    0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -1.2308   -1.9015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3823   -0.2129   -2.0595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133   -0.1164   -3.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -0.6583   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -1.2434   -1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.7312   -2.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -0.8985   -3.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -1.3779   -5.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    0.4139   -3.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601    0.7822   -4.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    1.3378   -2.7467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    2.2101   -1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    2.7247   -0.8963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    2.0842   -0.5078 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889    2.4658    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    1.6868    2.1663 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7904    2.0176    3.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524    2.4823    4.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    2.7980    5.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    2.6637    3.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    0.2165    2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -0.4945    3.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -0.3596    1.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994   -1.7555    1.1667 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8650   -2.1568   -0.1052 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1841   -1.6942   -0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603   -0.9679   -1.3173 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9319    0.4454   -0.9863 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4664    1.3494   -1.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338    0.5593   -0.9322 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7783    1.4517    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0864   -0.7632   -0.6020 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6621   -1.1730    0.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154   -1.7905   -1.6810 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0283   -3.0737   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602   -1.5474   -2.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9871   -2.6423   -2.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9462   -3.5754   -0.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196   -3.8650    0.7759 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2838   -5.3574    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868   -6.1103    1.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342   -3.4623    2.2060 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8969   -3.5760    2.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0845   -2.1315    2.3683 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2885   -2.2175    3.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401    3.7176    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    4.1991    0.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8366    2.6935   -2.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132    2.2315   -3.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    6.9630   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225    6.5137    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    7.0119    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858    5.4431   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642    4.5421   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796    4.0166    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7549    3.8930   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713    4.9219    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252    5.4758   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3965    2.1044   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    1.8661   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568    2.5770    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    2.9307    3.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0511    1.3684    3.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8038    1.5934    3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9767    0.8529   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4238    0.5720    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670   -0.4669    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854   -1.0572    2.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4687   -1.3489    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0377   -2.4796    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0972   -1.0906   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5632   -4.2248   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0798   -3.3051   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -4.2505   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -3.2664   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105   -3.1266    3.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -2.9647    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -1.6653   -2.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202   -1.0369   -3.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5287    0.7240   -3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286    0.0242   -4.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    0.2359   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -1.3567   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -2.8247   -2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -2.3926   -5.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8219   -0.6418   -5.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1673   -1.3387   -5.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.3887   -2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    2.1314    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    3.5262    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    1.7362    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    1.8859    3.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    1.8747    6.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.0899    5.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    3.6084    6.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856    0.2633    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -2.3538    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -1.8614   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961   -0.8935   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563    0.7547    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198    1.5295   -2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    1.0066   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5391    1.1446    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811   -0.5771   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3942   -1.1021    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5767   -1.6284   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9865   -3.3384   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139   -0.7452   -3.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974   -2.8838   -3.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9460   -3.3430    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938   -5.5988   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1535   -5.6409    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -7.0037    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482   -4.2490    2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -3.8794    2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -1.3691    2.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414   -2.9410    3.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
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 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  1  0
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 44 46  1  0
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 48 49  1  0
 49 50  1  0
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 66138  1  0
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 68140  1  0
M  END
Download

PDB for NP0016121 (Geldanamycin C)

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      -1.593   6.440   0.672  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.086   5.154   0.679  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.605   4.165  -0.225  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.388   3.697  -1.226  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.715   4.358  -1.141  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.559   3.842   0.005  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.875   4.555   0.143  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.828   2.375  -0.062  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.558   1.808   1.095  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.681   1.281   2.028  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.808   1.854   3.288  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.518   0.697   0.720  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.542   0.711   1.657  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.795  -0.654   0.669  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.355  -1.433   1.879  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.170  -1.391  -0.521  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.462  -2.393  -0.990  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.176  -3.599  -1.559  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.983  -2.278  -0.934  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.423  -2.227   0.329  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.669  -3.225   0.845  0.00  0.00           C+0
HETATM   22  N   UNK     0      -2.121  -3.096   2.154  0.00  0.00           N+0
HETATM   23  O   UNK     0      -2.412  -4.311   0.199  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.453  -1.231  -1.902  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.382  -0.213  -2.059  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.813  -0.116  -3.381  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.200  -0.658  -1.313  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.013  -1.243  -1.534  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.584  -1.731  -2.815  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.467  -0.899  -3.828  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.021  -1.378  -5.159  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.163   0.414  -3.793  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.660   0.782  -4.966  0.00  0.00           O+0
HETATM   34  N   UNK     0       0.328   1.338  -2.747  0.00  0.00           N+0
HETATM   35  C   UNK     0      -0.471   2.210  -1.947  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.249   2.725  -0.896  0.00  0.00           C+0
HETATM   37  S   UNK     0       1.915   2.084  -0.508  0.00  0.00           S+0
HETATM   38  C   UNK     0       2.389   2.466   1.189  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.586   1.687   2.166  0.00  0.00           C+0
HETATM   40  N   UNK     0       1.790   2.018   3.565  0.00  0.00           N+0
HETATM   41  C   UNK     0       0.752   2.482   4.380  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.022   2.798   5.810  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.451   2.664   3.988  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.956   0.217   2.128  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.411  -0.495   3.007  0.00  0.00           O+0
HETATM   46  N   UNK     0       2.837  -0.360   1.216  0.00  0.00           N+0
HETATM   47  C   UNK     0       3.199  -1.756   1.167  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.865  -2.157  -0.105  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.184  -1.694  -0.193  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.460  -0.968  -1.317  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.932   0.445  -0.986  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.466   1.349  -1.931  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.434   0.559  -0.932  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.778   1.452   0.075  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.086  -0.763  -0.602  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.662  -1.173   0.633  0.00  0.00           O+0
HETATM   57  C   UNK     0       7.815  -1.791  -1.681  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.028  -3.074  -1.218  0.00  0.00           O+0
HETATM   59  C   UNK     0       6.460  -1.547  -2.264  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.987  -2.642  -2.993  0.00  0.00           O+0
HETATM   61  O   UNK     0       3.946  -3.575  -0.069  0.00  0.00           O+0
HETATM   62  C   UNK     0       5.020  -3.865   0.776  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.284  -5.357   0.681  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.187  -6.110   1.080  0.00  0.00           O+0
HETATM   65  C   UNK     0       4.734  -3.462   2.206  0.00  0.00           C+0
HETATM   66  O   UNK     0       5.897  -3.576   2.987  0.00  0.00           O+0
HETATM   67  C   UNK     0       4.085  -2.131   2.368  0.00  0.00           C+0
HETATM   68  O   UNK     0       3.289  -2.217   3.537  0.00  0.00           O+0
HETATM   69  C   UNK     0      -0.240   3.718   0.019  0.00  0.00           C+0
HETATM   70  O   UNK     0       0.424   4.199   0.975  0.00  0.00           O+0
HETATM   71  C   UNK     0      -1.837   2.693  -2.130  0.00  0.00           C+0
HETATM   72  O   UNK     0      -2.613   2.232  -3.123  0.00  0.00           O+0
HETATM   73  H   UNK     0      -1.753   6.963  -0.284  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.523   6.514   0.983  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.175   7.012   1.454  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.486   5.443  -0.803  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.364   4.542  -1.959  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.980   4.017   0.934  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.755   3.893  -0.033  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.971   4.922   1.204  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.925   5.476  -0.478  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.396   2.104  -0.980  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.848   1.866  -0.132  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.157   2.577   1.612  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.612   2.931   3.304  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.051   1.368   3.936  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.804   1.593   3.755  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.977   0.853  -0.267  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.424   0.572   1.218  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.767  -0.467   0.895  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.885  -1.057   2.792  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.469  -1.349   1.888  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.038  -2.480   1.721  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.097  -1.091  -1.046  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.563  -4.225  -0.706  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.080  -3.305  -2.129  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.481  -4.250  -2.102  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.637  -3.266  -1.384  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.711  -3.127   3.016  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.095  -2.965   2.292  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.272  -1.665  -2.903  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.320  -1.037  -3.729  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.529   0.724  -3.446  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.929   0.024  -4.057  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.185   0.236  -0.690  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.395  -1.357  -0.644  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.332  -2.825  -2.944  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.379  -2.393  -5.150  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.822  -0.642  -5.426  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.167  -1.339  -5.900  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.432   1.389  -2.558  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.473   2.131   1.270  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.384   3.526   1.408  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.511   1.736   1.941  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.762   1.886   3.945  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.870   1.875   6.421  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.098   3.090   5.880  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.373   3.608   6.127  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.286   0.263   0.504  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.288  -2.354   1.340  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.329  -1.861  -1.004  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.496  -0.894  -1.889  0.00  0.00           H+0
HETATM  123  H   UNK     0       5.556   0.755   0.022  0.00  0.00           H+0
HETATM  124  H   UNK     0       6.120   1.530  -2.670  0.00  0.00           H+0
HETATM  125  H   UNK     0       7.854   1.007  -1.883  0.00  0.00           H+0
HETATM  126  H   UNK     0       8.539   1.145   0.640  0.00  0.00           H+0
HETATM  127  H   UNK     0       9.181  -0.577  -0.570  0.00  0.00           H+0
HETATM  128  H   UNK     0       8.394  -1.102   1.289  0.00  0.00           H+0
HETATM  129  H   UNK     0       8.577  -1.628  -2.515  0.00  0.00           H+0
HETATM  130  H   UNK     0       8.986  -3.338  -1.359  0.00  0.00           H+0
HETATM  131  H   UNK     0       6.614  -0.745  -3.057  0.00  0.00           H+0
HETATM  132  H   UNK     0       6.697  -2.884  -3.644  0.00  0.00           H+0
HETATM  133  H   UNK     0       5.946  -3.343   0.486  0.00  0.00           H+0
HETATM  134  H   UNK     0       5.594  -5.599  -0.352  0.00  0.00           H+0
HETATM  135  H   UNK     0       6.154  -5.641   1.340  0.00  0.00           H+0
HETATM  136  H   UNK     0       4.233  -7.004   0.645  0.00  0.00           H+0
HETATM  137  H   UNK     0       4.048  -4.249   2.620  0.00  0.00           H+0
HETATM  138  H   UNK     0       6.651  -3.879   2.415  0.00  0.00           H+0
HETATM  139  H   UNK     0       4.851  -1.369   2.578  0.00  0.00           H+0
HETATM  140  H   UNK     0       2.641  -2.941   3.323  0.00  0.00           H+0
CONECT    1    2   73   74   75                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   69                                                  
CONECT    4    3    5   71                                                  
CONECT    5    4    6   76   77                                             
CONECT    6    5    7    8   78                                             
CONECT    7    6   79   80   81                                             
CONECT    8    6    9   82   83                                             
CONECT    9    8   10   12   84                                             
CONECT   10    9   11                                                       
CONECT   11   10   85   86   87                                             
CONECT   12    9   13   14   88                                             
CONECT   13   12   89                                                       
CONECT   14   12   15   16   90                                             
CONECT   15   14   91   92   93                                             
CONECT   16   14   17   94                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   95   96   97                                             
CONECT   19   17   20   24   98                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   99  100                                                  
CONECT   23   21                                                            
CONECT   24   19   25   27  101                                             
CONECT   25   24   26                                                       
CONECT   26   25  102  103  104                                             
CONECT   27   24   28  105                                                  
CONECT   28   27   29  106                                                  
CONECT   29   28   30  107                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30  108  109  110                                             
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35  111                                                  
CONECT   35   34   36   71                                                  
CONECT   36   35   37   69                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39  112  113                                             
CONECT   39   38   40   44  114                                             
CONECT   40   39   41  115                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41  116  117  118                                             
CONECT   43   41                                                            
CONECT   44   39   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47  119                                                  
CONECT   47   46   48   67  120                                             
CONECT   48   47   49   61  121                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   59  122                                             
CONECT   51   50   52   53  123                                             
CONECT   52   51  124                                                       
CONECT   53   51   54   55  125                                             
CONECT   54   53  126                                                       
CONECT   55   53   56   57  127                                             
CONECT   56   55  128                                                       
CONECT   57   55   58   59  129                                             
CONECT   58   57  130                                                       
CONECT   59   57   60   50  131                                             
CONECT   60   59  132                                                       
CONECT   61   48   62                                                       
CONECT   62   61   63   65  133                                             
CONECT   63   62   64  134  135                                             
CONECT   64   63  136                                                       
CONECT   65   62   66   67  137                                             
CONECT   66   65  138                                                       
CONECT   67   65   68   47  139                                             
CONECT   68   67  140                                                       
CONECT   69   36   70    3                                                  
CONECT   70   69                                                            
CONECT   71   35   72    4                                                  
CONECT   72   71                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    5                                                            
CONECT   77    5                                                            
CONECT   78    6                                                            
CONECT   79    7                                                            
CONECT   80    7                                                            
CONECT   81    7                                                            
CONECT   82    8                                                            
CONECT   83    8                                                            
CONECT   84    9                                                            
CONECT   85   11                                                            
CONECT   86   11                                                            
CONECT   87   11                                                            
CONECT   88   12                                                            
CONECT   89   13                                                            
CONECT   90   14                                                            
CONECT   91   15                                                            
CONECT   92   15                                                            
CONECT   93   15                                                            
CONECT   94   16                                                            
CONECT   95   18                                                            
CONECT   96   18                                                            
CONECT   97   18                                                            
CONECT   98   19                                                            
CONECT   99   22                                                            
CONECT  100   22                                                            
CONECT  101   24                                                            
CONECT  102   26                                                            
CONECT  103   26                                                            
CONECT  104   26                                                            
CONECT  105   27                                                            
CONECT  106   28                                                            
CONECT  107   29                                                            
CONECT  108   31                                                            
CONECT  109   31                                                            
CONECT  110   31                                                            
CONECT  111   34                                                            
CONECT  112   38                                                            
CONECT  113   38                                                            
CONECT  114   39                                                            
CONECT  115   40                                                            
CONECT  116   42                                                            
CONECT  117   42                                                            
CONECT  118   42                                                            
CONECT  119   46                                                            
CONECT  120   47                                                            
CONECT  121   48                                                            
CONECT  122   50                                                            
CONECT  123   51                                                            
CONECT  124   52                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   55                                                            
CONECT  128   56                                                            
CONECT  129   57                                                            
CONECT  130   58                                                            
CONECT  131   59                                                            
CONECT  132   60                                                            
CONECT  133   62                                                            
CONECT  134   63                                                            
CONECT  135   63                                                            
CONECT  136   64                                                            
CONECT  137   65                                                            
CONECT  138   66                                                            
CONECT  139   67                                                            
CONECT  140   68                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  286    0
END
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3D PDB for NP0016121 (Geldanamycin C)

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SMILES for NP0016121 (Geldanamycin C)
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])SC2=C3N([H])C(=O)\C(=C(\[H])/C(/[H])=C([H])\[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(C3=O)=C(OC([H])([H])[H])C2=O)C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0016121 (Geldanamycin C)
InChI=1S/C46H68N4O21S/c1-17-12-22-30(54)27(49-43(63)18(2)10-9-11-24(66-6)39(71-46(47)65)20(4)14-19(3)29(53)25(13-17)67-7)42(38(62)40(22)68-8)72-16-23(48-21(5)52)44(64)50-28-32(56)31(55)26(15-51)69-45(28)70-41-36(60)34(58)33(57)35(59)37(41)61/h9-11,14,17,19,23-26,28-29,31-37,39,41,45,51,53,55-61H,12-13,15-16H2,1-8H3,(H2,47,65)(H,48,52)(H,49,63)(H,50,64)/b11-9-,18-10-,20-14-/t17-,19+,23+,24+,25+,26-,28-,29-,31-,32-,33-,34+,35-,36-,37-,39+,41+,45-/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC46H68N4O21S
Average Mass1045.1200 Da
Monoisotopic Mass1044.40968 Da
IUPAC Name(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-21-{[(2R)-2-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]carbamoyl}-2-acetamidoethyl]sulfanyl}-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
Traditional Name(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-21-{[(2R)-2-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,3R,4R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]carbamoyl}-2-acetamidoethyl]sulfanyl}-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
CAS Registry NumberNot Available
SMILES
CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C(SC[C@H](NC(C)=O)C(=O)N[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC3[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@H]3O)=C(NC(=O)\C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)\C(C)=C/[C@H](C)[C@H]1O)C2=O
InChI Identifier
InChI=1S/C46H68N4O21S/c1-17-12-22-30(54)27(49-43(63)18(2)10-9-11-24(66-6)39(71-46(47)65)20(4)14-19(3)29(53)25(13-17)67-7)42(38(62)40(22)68-8)72-16-23(48-21(5)52)44(64)50-28-32(56)31(55)26(15-51)69-45(28)70-41-36(60)34(58)33(57)35(59)37(41)61/h9-11,14,17,19,23-26,28-29,31-37,39,41,45,51,53,55-61H,12-13,15-16H2,1-8H3,(H2,47,65)(H,48,52)(H,49,63)(H,50,64)/b11-9-,18-10-,20-14-/t17-,19+,23+,24+,25+,26-,28-,29-,31-,32-,33?,34-,35+,36-,37-,39+,41?,45-/m1/s1
InChI KeyGZTUJHIGOQXOGU-ROFVUGLFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp. AD-23-14NPAtlas
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
logP-0.14ALOGPS
logP-4.6ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.51ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area401.98 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity255.5 m³·mol⁻¹ChemAxon
Polarizability103.15 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA024352  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References