Np mrd loader

Showing NP-Card for Surugamide C (NP0011815)

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Record Information
Version1.0
Created at2021-01-05 21:23:13 UTC
Updated at2021-07-15 17:10:00 UTC
NP-MRD IDNP0011815
Secondary Accession NumbersNone
Natural Product Identification
Common NameSurugamide C
Provided ByNPAtlasNPAtlas Logo
Description Surugamide C is found in Streptomyces sp. It was first documented in 2013 (PMID: 23745669). Based on a literature review very few articles have been published on Surugamide C (PMID: 30905680) (PMID: 29808953).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011815 (Surugamide C)


  Mrv1652307012121563D          

143144  0  0  0  0            999 V2000
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 61142  1  0  0  0  0
 62143  1  0  0  0  0
M  END
Download

3D MOL for NP0011815 (Surugamide C)

     RDKit          3D

143144  0  0  0  0  0  0  0  0999 V2000
    4.7496    5.9196   -2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    5.7150   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    4.9366   -0.3193 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2085    4.8885    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    3.5859   -0.9397 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0219    2.7991   -0.5998 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    3.0252   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    2.1709   -1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    4.1229   -0.1777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9268    4.8323   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671    3.5381    0.8247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    2.6552    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    1.5992    1.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9662    1.6877    1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2566   -0.4132   -1.4587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3364   -0.2710   -2.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9822   -4.4163    2.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -5.7386    2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3072   -6.2936    2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714   -5.4645    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5128   -4.1569    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -2.7715    1.5020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -3.7324    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436   -4.8712    1.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   -3.5571   -0.0613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3771   -4.9598   -0.5777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8807   -5.6210   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -4.8151   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -3.1134    0.7120 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170   -1.9486    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -1.0770    1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -1.3941    0.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6965   -2.3214   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932   -1.7514   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100   -2.6915   -2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983   -3.9895   -2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890   -4.8426   -3.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144   -1.0346    1.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    0.1020    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -0.0414    3.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    1.5144    1.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6884    2.0163    2.1469 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8560    1.1777    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479    2.3505    3.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8502    2.8494    4.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    1.6681    0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389    2.7737   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157    3.1853   -1.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    5.7309   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    6.9795   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    5.2412   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    6.6875   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588    5.1327   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    5.5276   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    4.7183    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657    5.8651    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    4.1374    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    3.8160   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    1.8320   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    4.8964    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0011815 (Surugamide C)


  Mrv1652307012121563D          

143144  0  0  0  0            999 V2000
    4.7496    5.9196   -2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    5.7150   -0.6860 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2590    4.9366   -0.3193 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2085    4.8885    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0011815

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H79N9O8/c1-12-28(8)37-45(62)49-31(11)40(57)54-39(30(10)14-3)47(64)56-38(29(9)13-2)46(63)50-33(22-18-19-23-48)41(58)53-36(27(6)7)44(61)52-35(25-32-20-16-15-17-21-32)42(59)51-34(24-26(4)5)43(60)55-37/h15-17,20-21,26-31,33-39H,12-14,18-19,22-25,48H2,1-11H3,(H,49,62)(H,50,63)(H,51,59)(H,52,61)(H,53,58)(H,54,57)(H,55,60)(H,56,64)/t28-,29+,30-,31+,33-,34+,35+,36-,37-,38+,39-/m0/s1

> <INCHI_KEY>
CBNRHESAARZEOI-VIKOQBBKSA-N

> <FORMULA>
C47H79N9O8

> <MOLECULAR_WEIGHT>
898.204

> <EXACT_MASS>
897.60516054

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
100.59581116235003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-6-[(2R)-butan-2-yl]-9,15-bis[(2S)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-24-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.3700707373333345

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.018015924447743

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.635808497721584

> <JCHEM_PKA_STRONGEST_BASIC>
10.186393719788128

> <JCHEM_POLAR_SURFACE_AREA>
258.82

> <JCHEM_REFRACTIVITY>
243.7694000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-6-[(2R)-butan-2-yl]-9,15-bis[(2S)-butan-2-yl]-24-isopropyl-12-methyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011815 (Surugamide C)

     RDKit          3D

143144  0  0  0  0  0  0  0  0999 V2000
    4.7496    5.9196   -2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    5.7150   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    4.9366   -0.3193 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2085    4.8885    1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    3.5859   -0.9397 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0219    2.7991   -0.5998 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554    3.0252   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    2.1709   -1.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    4.1229   -0.1777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9268    4.8323   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671    3.5381    0.8247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231    2.6552    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    1.5992    1.4022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2855    2.7512   -0.2422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5973    2.7969    0.4753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9662    1.6877    1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7132    4.0909    1.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0419    4.1322    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189    1.9757   -1.4414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198    0.6167   -1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    0.1283   -2.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2566   -0.4132   -1.4587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3364   -0.2710   -2.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4487   -1.2569   -2.3913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4171   -0.9591   -3.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2563   -1.0129   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -1.7490   -1.5381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664   -2.5897   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -3.8376   -0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9678   -2.0690    0.8497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1814   -2.1822    1.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659   -3.5916    1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -4.4163    2.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -5.7386    2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3072   -6.2936    2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714   -5.4645    1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5128   -4.1569    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -2.7715    1.5020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -3.7324    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436   -4.8712    1.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390   -3.5571   -0.0613 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3771   -4.9598   -0.5777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8807   -5.6210   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621   -4.8151   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -3.1134    0.7120 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170   -1.9486    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293   -1.0770    1.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -1.3941    0.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6965   -2.3214   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932   -1.7514   -1.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100   -2.6915   -2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9983   -3.9895   -2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890   -4.8426   -3.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144   -1.0346    1.0262 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    0.1020    1.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -0.0414    3.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    1.5144    1.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6884    2.0163    2.1469 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8560    1.1777    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479    2.3505    3.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8502    2.8494    4.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    1.6681    0.0203 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389    2.7737   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157    3.1853   -1.4988 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    5.7309   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    6.9795   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    5.2412   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    6.6875   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588    5.1327   -0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    5.5276   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    4.7183    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657    5.8651    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    4.1374    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    3.8160   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175    1.8320   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4466    4.8964    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    4.1431   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021    5.5884   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    5.4370   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133    3.8588    1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    3.8667   -0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777    2.9535   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868    1.1834    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2399    0.8450    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3172    2.0203    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7141    4.9280    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151    4.1447    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5284    5.1454    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7585    3.3562    1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8813    3.9622    3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379    2.5841   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -0.3779   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8505   -0.3327   -3.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381    0.7532   -2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1416   -2.3032   -2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8544   -1.1567   -4.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7229    0.0957   -3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2577   -1.6801   -3.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9566   -0.1958   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6805   -0.8991   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8580   -1.9593   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -2.0947   -2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.9697    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0382   -1.5963    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745   -1.7968    2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -4.0559    3.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097   -6.3861    3.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5672   -7.3403    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6134   -5.8935    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926   -3.5441    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -2.4624    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -2.8938   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -5.5540    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -6.5924   -1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103   -4.9655   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -5.8687   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -3.8820   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   -5.6912   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -4.8710   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -3.9023    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -0.4961   -0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -2.4979   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405   -3.3122   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044   -1.4593   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398   -0.8118   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3992   -2.2047   -3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241   -2.9006   -3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229   -3.8123   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -4.5102   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9944   -5.6900   -2.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3445   -4.3281   -3.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837   -1.7608    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315    2.0537    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709    3.0182    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    0.0947    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954    1.5380    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9658    1.2763    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945    1.5678    4.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314    3.2100    3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907    3.6518    4.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4933    3.2920    3.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    2.0571    4.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    0.7900   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
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  7  9  1  0
  9 10  1  0
  9 11  1  0
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M  END
Download

PDB for NP0011815 (Surugamide C)

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       4.750   5.920  -2.129  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.497   5.715  -0.686  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.259   4.937  -0.319  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.208   4.888   1.193  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.176   3.586  -0.940  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.022   2.799  -0.600  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.655   3.025  -0.710  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.062   2.171  -1.373  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.185   4.123  -0.178  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.927   4.832  -1.288  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.067   3.538   0.825  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.123   2.655   0.661  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.092   1.599   1.402  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.285   2.751  -0.242  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.597   2.797   0.475  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.966   1.688   1.361  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.713   4.091   1.302  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.042   4.132   2.021  0.00  0.00           C+0
HETATM   19  N   UNK     0      -3.219   1.976  -1.441  0.00  0.00           N+0
HETATM   20  C   UNK     0      -3.220   0.617  -1.701  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.149   0.128  -2.250  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.257  -0.413  -1.459  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.336  -0.271  -2.527  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.449  -1.257  -2.391  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.417  -0.959  -3.549  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.256  -1.013  -1.138  0.00  0.00           C+0
HETATM   27  N   UNK     0      -3.666  -1.749  -1.538  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.366  -2.590  -0.461  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.439  -3.838  -0.615  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.968  -2.069   0.850  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.181  -2.182   1.788  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.566  -3.592   1.879  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.982  -4.416   2.838  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.364  -5.739   2.914  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.307  -6.294   2.078  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.871  -5.465   1.140  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.513  -4.157   1.044  0.00  0.00           C+0
HETATM   38  N   UNK     0      -1.890  -2.772   1.502  0.00  0.00           N+0
HETATM   39  C   UNK     0      -0.999  -3.732   1.026  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.044  -4.871   1.546  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.039  -3.557  -0.061  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.377  -4.960  -0.578  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.881  -5.621  -1.109  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.362  -4.815  -1.744  0.00  0.00           C+0
HETATM   45  N   UNK     0       1.201  -3.113   0.712  0.00  0.00           N+0
HETATM   46  C   UNK     0       1.917  -1.949   0.799  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.529  -1.077   1.735  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.092  -1.394   0.064  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.696  -2.321  -0.937  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.893  -1.751  -1.641  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.510  -2.692  -2.645  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.998  -3.990  -2.011  0.00  0.00           C+0
HETATM   53  N   UNK     0       6.589  -4.843  -3.036  0.00  0.00           N+0
HETATM   54  N   UNK     0       4.114  -1.035   1.026  0.00  0.00           N+0
HETATM   55  C   UNK     0       4.232   0.102   1.835  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.169  -0.041   3.127  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.426   1.514   1.443  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.688   2.016   2.147  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.856   1.178   1.750  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.548   2.350   3.571  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.850   2.849   4.185  0.00  0.00           C+0
HETATM   62  N   UNK     0       4.635   1.668   0.020  0.00  0.00           N+0
HETATM   63  C   UNK     0       4.439   2.774  -0.786  0.00  0.00           C+0
HETATM   64  O   UNK     0       5.416   3.185  -1.499  0.00  0.00           O+0
HETATM   65  H   UNK     0       5.843   5.731  -2.339  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.579   6.979  -2.453  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.188   5.241  -2.785  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.547   6.688  -0.141  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.359   5.133  -0.235  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.392   5.528  -0.697  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.179   4.718   1.657  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.766   5.865   1.512  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.436   4.137   1.454  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.054   3.816  -2.055  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.317   1.832  -0.181  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.447   4.896   0.295  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.363   4.143  -2.016  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.602   5.588  -0.859  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.184   5.437  -1.894  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.813   3.859   1.832  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.220   3.867  -0.588  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.378   2.954  -0.327  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.887   1.183   0.928  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.240   0.845   1.444  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.317   2.020   2.365  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.714   4.928   0.573  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.915   4.145   2.049  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.528   5.145   1.922  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.758   3.356   1.653  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.881   3.962   3.108  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.138   2.584  -2.347  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.761  -0.378  -0.510  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.851  -0.333  -3.512  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.738   0.753  -2.442  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.142  -2.303  -2.521  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.854  -1.157  -4.476  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.723   0.096  -3.535  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.258  -1.680  -3.466  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.957  -0.196  -1.322  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.681  -0.899  -0.224  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.858  -1.959  -0.990  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.452  -2.095  -2.520  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.707  -0.970   0.786  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.038  -1.596   1.470  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.874  -1.797   2.805  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.239  -4.056   3.533  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.910  -6.386   3.659  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.567  -7.340   2.182  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.613  -5.894   0.478  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.993  -3.544   0.289  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.807  -2.462   2.555  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.269  -2.894  -0.854  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.889  -5.554   0.197  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.538  -6.592  -1.578  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.310  -4.965  -1.896  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.628  -5.869  -0.361  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.145  -3.882  -2.267  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.210  -5.691  -2.415  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.372  -4.871  -1.323  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.510  -3.902   1.398  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.704  -0.496  -0.474  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.943  -2.498  -1.762  0.00  0.00           H+0
HETATM  123  H   UNK     0       3.941  -3.312  -0.522  0.00  0.00           H+0
HETATM  124  H   UNK     0       5.704  -1.459  -0.932  0.00  0.00           H+0
HETATM  125  H   UNK     0       4.640  -0.812  -2.200  0.00  0.00           H+0
HETATM  126  H   UNK     0       6.399  -2.205  -3.082  0.00  0.00           H+0
HETATM  127  H   UNK     0       4.824  -2.901  -3.496  0.00  0.00           H+0
HETATM  128  H   UNK     0       6.723  -3.812  -1.221  0.00  0.00           H+0
HETATM  129  H   UNK     0       5.103  -4.510  -1.620  0.00  0.00           H+0
HETATM  130  H   UNK     0       6.994  -5.690  -2.622  0.00  0.00           H+0
HETATM  131  H   UNK     0       7.345  -4.328  -3.545  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.884  -1.761   1.146  0.00  0.00           H+0
HETATM  133  H   UNK     0       3.531   2.054   1.826  0.00  0.00           H+0
HETATM  134  H   UNK     0       5.871   3.018   1.607  0.00  0.00           H+0
HETATM  135  H   UNK     0       6.704   0.095   1.929  0.00  0.00           H+0
HETATM  136  H   UNK     0       7.795   1.538   2.177  0.00  0.00           H+0
HETATM  137  H   UNK     0       6.966   1.276   0.632  0.00  0.00           H+0
HETATM  138  H   UNK     0       5.194   1.568   4.258  0.00  0.00           H+0
HETATM  139  H   UNK     0       4.831   3.210   3.725  0.00  0.00           H+0
HETATM  140  H   UNK     0       6.691   3.652   4.923  0.00  0.00           H+0
HETATM  141  H   UNK     0       7.493   3.292   3.373  0.00  0.00           H+0
HETATM  142  H   UNK     0       7.440   2.057   4.634  0.00  0.00           H+0
HETATM  143  H   UNK     0       5.008   0.790  -0.446  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3   68   69                                             
CONECT    3    2    4    5   70                                             
CONECT    4    3   71   72   73                                             
CONECT    5    3    6   63   74                                             
CONECT    6    5    7   75                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   76                                             
CONECT   10    9   77   78   79                                             
CONECT   11    9   12   80                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19   81                                             
CONECT   15   14   16   17   82                                             
CONECT   16   15   83   84   85                                             
CONECT   17   15   18   86   87                                             
CONECT   18   17   88   89   90                                             
CONECT   19   14   20   91                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27   92                                             
CONECT   23   22   24   93   94                                             
CONECT   24   23   25   26   95                                             
CONECT   25   24   96   97   98                                             
CONECT   26   24   99  100  101                                             
CONECT   27   22   28  102                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   38  103                                             
CONECT   31   30   32  104  105                                             
CONECT   32   31   33   37                                                  
CONECT   33   32   34  106                                                  
CONECT   34   33   35  107                                                  
CONECT   35   34   36  108                                                  
CONECT   36   35   37  109                                                  
CONECT   37   36   32  110                                                  
CONECT   38   30   39  111                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45  112                                             
CONECT   42   41   43   44  113                                             
CONECT   43   42  114  115  116                                             
CONECT   44   42  117  118  119                                             
CONECT   45   41   46  120                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   54  121                                             
CONECT   49   48   50  122  123                                             
CONECT   50   49   51  124  125                                             
CONECT   51   50   52  126  127                                             
CONECT   52   51   53  128  129                                             
CONECT   53   52  130  131                                                  
CONECT   54   48   55  132                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   62  133                                             
CONECT   58   57   59   60  134                                             
CONECT   59   58  135  136  137                                             
CONECT   60   58   61  138  139                                             
CONECT   61   60  140  141  142                                             
CONECT   62   57   63  143                                                  
CONECT   63   62   64    5                                                  
CONECT   64   63                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    2                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    4                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   10                                                            
CONECT   80   11                                                            
CONECT   81   14                                                            
CONECT   82   15                                                            
CONECT   83   16                                                            
CONECT   84   16                                                            
CONECT   85   16                                                            
CONECT   86   17                                                            
CONECT   87   17                                                            
CONECT   88   18                                                            
CONECT   89   18                                                            
CONECT   90   18                                                            
CONECT   91   19                                                            
CONECT   92   22                                                            
CONECT   93   23                                                            
CONECT   94   23                                                            
CONECT   95   24                                                            
CONECT   96   25                                                            
CONECT   97   25                                                            
CONECT   98   25                                                            
CONECT   99   26                                                            
CONECT  100   26                                                            
CONECT  101   26                                                            
CONECT  102   27                                                            
CONECT  103   30                                                            
CONECT  104   31                                                            
CONECT  105   31                                                            
CONECT  106   33                                                            
CONECT  107   34                                                            
CONECT  108   35                                                            
CONECT  109   36                                                            
CONECT  110   37                                                            
CONECT  111   38                                                            
CONECT  112   41                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   43                                                            
CONECT  116   43                                                            
CONECT  117   44                                                            
CONECT  118   44                                                            
CONECT  119   44                                                            
CONECT  120   45                                                            
CONECT  121   48                                                            
CONECT  122   49                                                            
CONECT  123   49                                                            
CONECT  124   50                                                            
CONECT  125   50                                                            
CONECT  126   51                                                            
CONECT  127   51                                                            
CONECT  128   52                                                            
CONECT  129   52                                                            
CONECT  130   53                                                            
CONECT  131   53                                                            
CONECT  132   54                                                            
CONECT  133   57                                                            
CONECT  134   58                                                            
CONECT  135   59                                                            
CONECT  136   59                                                            
CONECT  137   59                                                            
CONECT  138   60                                                            
CONECT  139   60                                                            
CONECT  140   61                                                            
CONECT  141   61                                                            
CONECT  142   61                                                            
CONECT  143   62                                                            
MASTER        0    0    0    0    0    0    0    0  143    0  288    0
END
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3D PDB for NP0011815 (Surugamide C)

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SMILES for NP0011815 (Surugamide C)
[H]N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
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INCHI for NP0011815 (Surugamide C)
InChI=1S/C47H79N9O8/c1-12-28(8)37-45(62)49-31(11)40(57)54-39(30(10)14-3)47(64)56-38(29(9)13-2)46(63)50-33(22-18-19-23-48)41(58)53-36(27(6)7)44(61)52-35(25-32-20-16-15-17-21-32)42(59)51-34(24-26(4)5)43(60)55-37/h15-17,20-21,26-31,33-39H,12-14,18-19,22-25,48H2,1-11H3,(H,49,62)(H,50,63)(H,51,59)(H,52,61)(H,53,58)(H,54,57)(H,55,60)(H,56,64)/t28-,29+,30-,31+,33-,34+,35+,36-,37-,38+,39-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC47H79N9O8
Average Mass898.2040 Da
Monoisotopic Mass897.60516 Da
IUPAC Name(3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-6-[(2R)-butan-2-yl]-9,15-bis[(2S)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-24-(propan-2-yl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone
Traditional Name(3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-6-[(2R)-butan-2-yl]-9,15-bis[(2S)-butan-2-yl]-24-isopropyl-12-methyl-18-(2-methylpropyl)-1,4,7,10,13,16,19,22-octaazacyclotetracosan-2,5,8,11,14,17,20,23-octone
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC1=O)[C@H](C)CC)C(C)C)[C@@H](C)CC
InChI Identifier
InChI=1S/C47H79N9O8/c1-12-28(8)37-45(62)49-31(11)40(57)54-39(30(10)14-3)47(64)56-38(29(9)13-2)46(63)50-33(22-18-19-23-48)41(58)53-36(27(6)7)44(61)52-35(25-32-20-16-15-17-21-32)42(59)51-34(24-26(4)5)43(60)55-37/h15-17,20-21,26-31,33-39H,12-14,18-19,22-25,48H2,1-11H3,(H,49,62)(H,50,63)(H,51,59)(H,52,61)(H,53,58)(H,54,57)(H,55,60)(H,56,64)/t28-,29+,30-,31+,33-,34+,35+,36-,37-,38+,39-/m0/s1
InChI KeyCBNRHESAARZEOI-VIKOQBBKSA-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.NPAtlas
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
logP3.07ALOGPS
logP3.37ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.64ChemAxon
pKa (Strongest Basic)10.19ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area258.82 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity243.77 m³·mol⁻¹ChemAxon
Polarizability100.6 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA011659  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID30770947  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71764191  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Takada K, Ninomiya A, Naruse M, Sun Y, Miyazaki M, Nogi Y, Okada S, Matsunaga S: Surugamides A-E, cyclic octapeptides with four D-amino acid residues, from a marine Streptomyces sp.: LC-MS-aided inspection of partial hydrolysates for the distinction of D- and L-amino acid residues in the sequence. J Org Chem. 2013 Jul 5;78(13):6746-50. doi: 10.1021/jo400708u. Epub 2013 Jun 20. [PubMed:23745669  ] 
  2. Zhou Y, Lin X, Xu C, Shen Y, Wang SP, Liao H, Li L, Deng H, Lin HW: Investigation of Penicillin Binding Protein (PBP)-like Peptide Cyclase and Hydrolase in Surugamide Non-ribosomal Peptide Biosynthesis. Cell Chem Biol. 2019 May 16;26(5):737-744.e4. doi: 10.1016/j.chembiol.2019.02.010. Epub 2019 Mar 21. [PubMed:30905680  ] 
  3. Kuranaga T, Matsuda K, Sano A, Kobayashi M, Ninomiya A, Takada K, Matsunaga S, Wakimoto T: Total Synthesis of the Nonribosomal Peptide Surugamide B and Identification of a New Offloading Cyclase Family. Angew Chem Int Ed Engl. 2018 Jul 20;57(30):9447-9451. doi: 10.1002/anie.201805541. Epub 2018 Jun 25. [PubMed:29808953  ]